Gaussian 09 GINC-KIMIK2072 CBGUSER 000020235 EM64L-G09RevD.01 26-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 199.11430319999994 0 1 AuxInfo=1/0/N:15,7,8,10,11,14,13,6,5,9,12,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.1/rA:28FOOO1C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3;s7s9;s8s9;s2s4s6;s2;s1s13;s3;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2044.inp" -scrdir="/scratch/" chk=000020235.chk nprocshared=4 mem=3GB #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 000020235 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 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 13 13 13 14 14 15 15 15 14 12 13 9 15 12 6 7 8 12 16 17 10 18 11 19 10 11 20 21 14 22 23 24 25 26 27 28 1.3614 1.3667 1.4312 1.361 1.4268 1.2236 1.491 1.3949 1.395 1.5164 1.0969 1.097 1.3948 1.0868 1.3949 1.0869 1.395 1.395 1.0866 1.0847 1.5122 1.0954 1.0956 1.0931 1.0936 1.0954 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 6 6 7 5 5 5 12 12 16 5 5 10 5 5 11 3 3 10 7 7 9 8 8 9 2 2 4 2 2 2 14 14 22 1 1 1 13 13 24 3 3 3 26 26 27 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 15 7 8 8 12 16 17 16 17 17 10 18 18 11 19 19 10 11 11 9 20 20 9 21 21 4 6 6 14 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 115.512 117.0767 119.9978 120.0003 120.0019 113.5255 109.8266 109.6518 108.179 108.2606 107.1876 119.9961 120.7164 119.2875 120.0061 120.6528 119.341 119.9786 120.0234 119.998 120.0055 119.6716 120.3229 119.9924 116.1789 123.8286 125.7779 109.3384 124.8837 108.8 109.6513 108.806 110.0401 109.5983 109.919 108.6163 108.2295 107.2303 111.559 111.4036 109.6483 111.5478 111.5528 107.1764 112.2686 106.97 106.9719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 15 15 9 9 9 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 16 16 17 17 5 5 18 18 5 5 19 19 3 3 11 11 3 3 10 10 2 2 2 22 22 22 23 23 23 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 13 13 13 9 9 15 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 4 6 14 22 23 10 11 26 27 28 12 16 17 12 16 17 10 18 10 18 11 19 11 19 2 4 2 4 2 4 9 20 9 20 9 21 9 21 7 20 7 20 8 21 8 21 1 24 25 1 24 25 1 24 25 0.0 -179.9447 -179.9992 59.607 -60.6427 179.9942 -0.0118 63.2241 -63.2185 -179.9997 -90.0065 31.2367 148.7724 89.9973 -148.7596 -31.2239 -179.9916 0.1317 0.0046 -179.872 179.9962 -0.1362 0.0 179.8676 -177.6256 2.4291 60.2126 -119.7327 -55.628 124.4267 -0.0035 -179.972 179.8749 -0.0936 -0.0057 179.9654 -179.875 0.0961 179.9917 -0.04 -0.0023 179.966 -179.9871 0.0441 0.0069 -179.9619 61.365 -179.4246 -56.5237 -178.4815 -59.2711 63.6297 -57.4958 61.7146 -175.3846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 5841 LenP2D= 19391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.52D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00156 0.00183 0.00416 0.01159 0.01657 0.01985 0.02099 0.02122 0.02152 0.02157 0.02165 0.02174 0.02210 0.02282 0.02516 0.03840 0.05317 0.05459 0.05627 0.05883 0.06111 0.06195 0.08997 0.09902 0.10700 0.11118 0.12470 0.13671 0.14506 0.15387 0.15767 0.15913 0.15995 0.16012 0.16066 0.16116 0.16692 0.18468 0.21162 0.21800 0.21944 0.22420 0.22999 0.23204 0.24084 0.24797 0.25946 0.27040 0.29113 0.30721 0.31947 0.33654 0.33946 0.34043 0.34164 0.34199 0.34239 0.34316 0.34333 0.34657 0.34849 0.35201 0.35244 0.35756 0.36419 0.39336 0.41281 0.42217 0.43384 0.44234 0.45194 0.46658 0.46791 0.48718 0.51360 0.55804 0.85555 RFO step: Lambda=-2.50165847D-09. 1 2 0.00056530 0.00000013 0.00000008 0.00000000 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 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 2.76117 2.64780 2.80925 2.65307 2.76737 2.36540 2.89082 2.68576 2.66973 2.87813 2.08760 2.08152 2.65578 2.07110 2.67316 2.07193 2.68056 2.67636 2.06773 2.06736 2.86110 2.09142 2.08679 2.08975 2.08665 2.09314 2.09294 2.07845 2.01603 2.05008 2.10366 2.11057 2.06889 1.93503 1.92381 1.92853 1.87050 1.90461 1.90011 2.11025 2.08616 2.08671 2.11764 2.08688 2.07866 2.01215 2.17620 2.09483 2.09256 2.12026 2.07037 2.08217 2.08432 2.11669 2.14338 1.93636 2.20323 1.88033 1.90420 1.90422 1.93531 1.94662 1.89264 1.92378 1.86403 1.87168 1.92367 1.94509 1.93322 1.94371 1.94329 1.83495 1.91213 1.91403 1.91431 -0.05359 3.06709 3.00820 0.90587 -1.15900 3.13207 -0.00939 1.07328 -1.06650 -3.13826 -1.24460 0.82365 2.92461 1.88391 -2.33102 -0.23007 3.13710 0.00772 0.00829 -3.12110 -3.13745 -0.00070 -0.00869 3.12806 -1.75313 1.36667 2.42980 -0.73359 0.37490 -2.78849 -0.00265 3.13998 3.12673 -0.01382 0.00342 -3.14008 -3.13335 0.00633 3.13893 -0.00367 -0.00278 3.13780 -3.13932 0.00423 0.00241 -3.13723 1.29413 -2.93581 -0.78193 -2.90642 -0.85318 1.30070 -0.79517 1.25807 -2.87124 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00012 -0.00032 -0.00033 -0.00034 -0.00004 -0.00005 0.00007 0.00008 0.00008 -0.00041 -0.00047 -0.00036 -0.00046 -0.00051 -0.00040 -0.00002 -0.00008 0.00003 -0.00004 0.00001 0.00005 -0.00004 0.00001 0.00029 0.00025 0.00030 0.00026 0.00025 0.00021 0.00000 -0.00004 0.00006 0.00003 0.00002 0.00005 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00006 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00020 -0.00020 -0.00020 -0.00014 -0.00014 0.00013 0.00015 0.00014 -0.00004 -0.00002 -0.00004 -0.00003 -0.00001 -0.00003 -0.00003 0.00001 -0.00004 0.00000 0.00003 -0.00005 0.00004 -0.00004 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 -0.00003 0.00003 0.00005 -0.00001 0.00002 -0.00003 -0.00003 0.00004 0.00004 -0.00002 -0.00004 -0.00002 -0.00005 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00004 -0.00005 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00005 -0.00004 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00009 0.00004 0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00006 0.00004 0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00009 -0.00012 -0.00051 -0.00054 -0.00054 -0.00018 -0.00019 0.00021 0.00023 0.00021 -0.00046 -0.00048 -0.00040 -0.00049 -0.00052 -0.00043 -0.00004 -0.00007 -0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00003 0.00025 0.00022 0.00025 0.00022 0.00021 0.00018 0.00002 0.00002 0.00005 0.00005 -0.00001 0.00002 0.00002 0.00005 -0.00004 -0.00003 -0.00003 -0.00003 0.00003 0.00001 0.00003 0.00000 -0.00008 -0.00008 -0.00010 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00007 2.76113 2.64781 2.80922 2.65308 2.76738 2.36540 2.89079 2.68576 2.66973 2.87815 2.08759 2.08152 2.65576 2.07112 2.67317 2.07194 2.68058 2.67635 2.06773 2.06735 2.86112 2.09141 2.08680 2.08975 2.08666 2.09314 2.09294 2.07845 2.01606 2.05005 2.10369 2.11054 2.06888 1.93494 1.92385 1.92856 1.87050 1.90459 1.90014 2.11024 2.08615 2.08673 2.11765 2.08688 2.07864 2.01212 2.17623 2.09484 2.09257 2.12028 2.07034 2.08215 2.08432 2.11672 2.14340 1.93630 2.20327 1.88032 1.90424 1.90421 1.93531 1.94661 1.89263 1.92378 1.86403 1.87170 1.92366 1.94507 1.93323 1.94371 1.94330 1.83496 1.91211 1.91403 1.91431 -0.05368 3.06697 3.00769 0.90534 -1.15953 3.13190 -0.00957 1.07349 -1.06627 -3.13805 -1.24506 0.82317 2.92421 1.88342 -2.33154 -0.23050 3.13706 0.00764 0.00828 -3.12114 -3.13742 -0.00069 -0.00869 3.12803 -1.75289 1.36689 2.43004 -0.73337 0.37511 -2.78830 -0.00263 3.14000 3.12678 -0.01377 0.00341 -3.14007 -3.13333 0.00638 3.13889 -0.00371 -0.00282 3.13777 -3.13928 0.00423 0.00244 -3.13723 1.29405 -2.93589 -0.78203 -2.90646 -0.85321 1.30065 -0.79523 1.25802 -2.87131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001782 0.000565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.471828e-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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 13 13 13 14 14 15 15 15 14 12 13 9 15 12 6 7 8 12 16 17 10 18 11 19 10 11 20 21 14 22 23 24 25 26 27 28 1.4611 1.4012 1.4866 1.4039 1.4644 1.2517 1.5298 1.4212 1.4128 1.523 1.1047 1.1015 1.4054 1.096 1.4146 1.0964 1.4185 1.4163 1.0942 1.094 1.514 1.1067 1.1043 1.1058 1.1042 1.1076 1.1075 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 9 6 6 7 5 5 5 12 12 16 5 5 10 5 5 11 3 3 10 7 7 9 8 8 9 2 2 4 2 2 2 14 14 22 1 1 1 13 13 24 3 3 3 26 26 27 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 15 7 8 8 12 16 17 16 17 17 10 18 18 11 19 19 10 11 11 9 20 20 9 21 21 4 6 6 14 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 115.5097 117.4607 120.5307 120.9266 118.5386 110.8688 110.2261 110.4967 107.1716 109.126 108.8681 120.9082 119.5283 119.5598 121.3316 119.5695 119.0983 115.2876 124.6872 120.0251 119.8949 121.4818 118.6232 119.2995 119.4229 121.2775 122.8064 110.9454 126.236 107.7348 109.1026 109.1039 110.885 111.5334 108.4403 110.2243 106.801 107.2393 110.2183 111.4455 110.7654 111.3664 111.3426 105.1347 109.5569 109.6658 109.6818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 12 15 15 9 9 9 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 16 16 17 17 5 5 18 18 5 5 19 19 3 3 11 11 3 3 10 10 2 2 2 22 22 22 23 23 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 12 12 13 13 13 9 9 15 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 4 6 14 22 23 10 11 26 27 28 12 16 17 12 16 17 10 18 10 18 11 19 11 19 2 4 2 4 2 4 9 20 9 20 9 21 9 21 7 20 7 20 8 21 8 21 1 24 25 1 24 25 1 24 -3.0704 175.7314 172.3569 51.9026 -66.4057 179.4546 -0.5379 61.4945 -61.1061 -179.8091 -71.3103 47.1919 167.5676 107.94 -133.5578 -13.182 179.7428 0.4421 0.4748 -178.8259 -179.7627 -0.0401 -0.4977 179.2249 -100.447 78.3044 139.2172 -42.0314 21.4801 -159.7684 -0.152 179.9078 179.1484 -0.7918 0.1961 -179.9135 -179.5278 0.3626 179.8477 -0.2104 -0.1594 179.7825 -179.8696 0.2422 0.1382 -179.75 74.1483 -168.2095 -44.8016 -166.5257 -48.8834 74.5245 -45.5601 72.0821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.11430319999994 AuxInfo=1/0/N:15,7,8,10,11,14,13,6,5,9,12,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.1/rA:28FOOO1C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3;s7s9;s8s9;s2s4s6;s2;s1s13;s3;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.761020 0.000000 10.271059 7.718149 0.000000 4.729343 2.306569 6.112196 0.000000 6.255991 3.691810 4.150812 2.835191 0.000000 4.869752 2.353692 5.641823 2.432929 1.491011 0.000000 7.240002 4.530792 3.658444 3.451498 1.394866 2.499677 0.000000 6.801258 4.502256 3.658708 3.481088 1.394950 2.499781 2.416075 0.000000 8.940828 6.380373 1.361004 4.893614 2.789808 4.280819 2.416140 2.415996 0.000000 8.533287 5.836700 2.386571 4.457228 2.415912 3.781378 1.394843 2.789721 1.394998 0.000000 8.164374 5.814638 2.387103 4.480227 2.416128 3.781563 2.789987 1.394868 1.394990 2.416175 0.000000 4.032734 1.366651 6.400109 1.223601 2.515489 1.516432 3.346280 3.346293 5.080165 4.575707 4.575787 0.000000 2.335476 1.431182 8.695975 2.714941 4.877729 3.686243 5.629608 5.604424 7.404631 6.870938 6.850357 2.366612 0.000000 1.361369 2.393732 10.057388 4.202047 6.083257 4.730494 6.864681 6.822389 8.736186 8.171919 8.136463 3.658894 1.512201 0.000000 10.834135 8.447487 1.426791 6.840299 4.965863 6.418649 4.793414 4.103801 2.378209 3.670818 2.709167 7.149593 9.397787 10.752799 0.000000 5.056147 2.599128 6.101620 3.110755 2.129729 1.096903 2.635959 3.348456 4.765893 4.004557 4.505723 2.130885 3.951740 4.806672 7.023077 0.000000 4.592445 2.565165 6.098913 3.135050 2.127609 1.097019 3.346787 2.632980 4.763094 4.503371 4.001598 2.132025 3.927835 4.765314 6.693365 1.765734 0.000000 7.160059 4.435860 4.530633 3.606087 2.162305 2.718994 1.086835 3.405767 3.396198 2.147090 3.876760 3.419481 5.485622 6.638011 5.763537 2.454962 3.691939 0.000000 6.344828 4.382489 4.531760 3.655630 2.161792 2.718058 3.405426 1.086932 3.396557 3.876601 2.147766 3.418396 5.438266 6.558541 4.719922 3.691732 2.450870 4.311444 0.000000 9.343546 6.603019 2.634684 5.202280 3.398377 4.649217 2.150986 3.876276 2.158050 1.086568 3.403016 5.376215 7.583808 8.876760 4.052116 4.699756 5.446303 2.464400 4.963166 0.000000 8.681332 6.522591 2.694129 5.203484 3.371712 4.610604 3.872902 2.111183 2.192528 3.423231 1.084657 5.335979 7.505224 8.769478 2.409337 5.416019 4.647995 4.959719 2.406135 4.334102 0.000000 3.281783 2.074255 8.696426 2.686661 5.075958 4.033282 5.580178 5.937147 7.448585 6.782008 7.078668 2.646003 1.095375 2.149847 9.504131 4.179610 4.526728 5.297471 5.948763 7.370739 7.813570 0.000000 2.579644 2.063875 8.650797 2.690210 5.049957 4.024240 5.925979 5.528654 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13092 0.86143 1.01824 0.91753 1.41931 1.19343 1.33563 0.50021 0.37309 0.44451 1.13231 0.85933 0.94879 0.87597 1.00486 1.26915 1.18280 0.13573 0.45836 0.35536 1.13220 0.85947 0.93902 0.87968 1.05512 1.12355 1.29640 0.22172 0.27561 0.45523 1.13249 0.85917 0.97614 0.84432 1.28716 1.00771 1.10048 0.41981 0.36284 0.21457 1.17430 0.81401 0.75329 0.34506 0.89136 0.92664 0.80574 -0.13002 -0.26846 0.15278 1.17415 0.81407 0.72199 0.72818 0.88810 0.95110 0.89222 0.10359 0.26866 0.17104 1.17436 0.81403 0.75378 0.52831 0.91809 0.93793 0.77480 0.08970 0.14702 0.24094 1.17436 0.81397 0.75144 0.54869 0.92075 0.93665 0.77364 0.12440 0.14586 0.23865 1.17438 0.81401 0.77870 0.26398 0.77870 0.97484 0.81761 -0.01245 -0.10924 0.17806 1.17430 0.81409 0.74900 0.52363 0.92293 0.92797 0.79972 0.07742 0.13136 0.23773 1.17426 0.81408 0.74753 0.51027 0.92578 0.92816 0.81119 0.06460 0.12382 0.27641 1.17458 0.81398 0.80792 0.20998 0.82747 0.72653 0.91138 0.04235 0.17737 0.05796 1.17430 0.81422 0.75141 0.57509 0.81146 0.99327 0.83342 0.02175 0.20425 0.08133 1.17436 0.81415 0.76370 0.56261 0.94258 0.75632 0.90002 0.11055 0.06623 0.12872 1.17428 0.81430 0.74871 0.67849 0.92726 0.77036 0.97004 0.20830 0.08976 0.18407 0.51082 0.23656 0.51036 0.23245 0.52075 0.24254 0.52132 0.24422 0.51582 0.23433 0.52045 0.23091 0.51385 0.26853 0.51410 0.24330 0.51948 0.28719 0.51862 0.27783 0.51674 0.26142 0.51659 0.25895 0.51666 0.23367 -0.4901 0.0816 0.0422 0.4986 -72.4721 -80.1635 -92.0340 18.4955 6.0886 -2.6129 9.0844 1.3930 -10.4775 18.4955 6.0886 -2.6129 -4.2000 -7.6248 4.7662 15.9331 -4.1943 -61.8485 -9.1170 1.2868 0.8159 1.5834 -5559.2127 -426.5006 -320.5060 494.2961 200.9017 -48.6601 3.9812 -15.8897 2.8927 -1075.9378 -1072.8509 -128.5373 -54.2150 -0.2931 -9.6265 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 0 199.11430319999994 AuxInfo=1/0/N:15,7,8,10,11,14,13,6,5,9,12,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.1/rA:28FOOO1C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3;s7s9;s8s9;s2s4s6;s2;s1s13;s3;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.989119 0.000000 8.422077 7.078708 0.000000 4.951877 2.330347 6.787784 0.000000 5.654626 3.321589 4.243051 3.218958 0.000000 5.190543 2.410109 5.772266 2.477958 1.529754 0.000000 6.602732 4.265004 3.685132 3.386634 1.421241 2.563008 0.000000 5.591894 3.873050 3.762489 4.402819 1.412760 2.560756 2.436051 0.000000 7.325923 5.754821 1.403944 5.527692 2.842431 4.372168 2.444256 2.442888 0.000000 7.375275 5.399576 2.384231 4.634100 2.459060 3.859495 1.405377 2.818321 1.418492 0.000000 6.486215 5.102949 2.498004 5.435630 2.464809 3.868415 2.827634 1.414577 1.416271 2.455288 0.000000 4.307474 1.401156 6.460601 1.251718 2.513911 1.523043 3.196170 3.519577 5.112111 4.477062 4.724905 0.000000 2.440647 1.486592 7.983812 2.735679 4.575249 3.783652 5.287447 5.128358 6.749866 6.338821 6.214463 2.442806 0.000000 1.461149 2.423520 8.916065 4.211292 5.620526 4.821513 6.521541 5.889639 7.709083 7.507128 6.969385 3.715127 1.514030 0.000000 8.765552 7.797871 1.464429 7.867787 5.146850 6.649003 4.894671 4.301930 2.451897 3.725147 2.888420 7.385893 8.711714 9.454062 0.000000 6.148150 3.231225 6.227972 2.693276 2.174637 1.104712 2.790112 3.351463 4.866797 4.144884 4.554314 2.129208 4.499054 5.608071 7.214656 0.000000 4.941702 2.438917 6.265267 3.310396 2.175653 1.101494 3.462106 2.660071 4.870835 4.627959 4.068973 2.152273 3.920106 4.645490 6.947603 1.794632 0.000000 6.955529 4.405287 4.550652 2.953581 2.180936 2.762616 1.095980 3.430256 3.435731 2.167021 3.923531 3.130333 5.295476 6.662958 5.855955 2.665181 3.813700 0.000000 5.148701 3.712678 4.660009 4.783120 2.174121 2.763393 3.432359 1.096420 3.432768 3.914702 2.170638 3.703397 5.017144 5.524225 4.955379 3.641833 2.412764 4.339907 0.000000 8.229844 6.250567 2.561082 5.172022 3.458385 4.747481 2.185970 3.912313 2.167129 1.094194 3.436739 5.239251 7.071672 8.318528 4.022259 4.892097 5.602160 2.517593 5.008640 0.000000 6.749415 5.761936 2.791875 6.381494 3.447024 4.732331 3.921485 2.172171 2.193512 3.454997 1.093997 5.583360 6.844701 7.413841 2.588264 5.471907 4.740613 5.017368 2.485218 4.348822 0.000000 3.395914 2.124068 8.658921 2.578581 5.082013 4.104704 5.659268 5.851066 7.404751 6.812199 6.982424 2.659737 1.106729 2.170675 9.502675 4.581891 4.344838 5.455735 5.812496 7.458086 7.701911 0.000000 2.615497 2.122249 7.510549 2.811074 4.580357 4.120929 5.082339 5.100308 6.381039 5.969428 5.992686 2.764264 1.104282 2.176937 8.254531 4.889658 4.441200 5.110365 5.150216 6.616521 6.629770 1.793727 0.000000 2.071701 3.387684 9.794779 4.829072 6.598661 5.791986 7.395354 6.925267 8.626745 8.367845 7.960296 4.558378 2.161584 1.105847 10.354001 6.514139 5.687716 7.450398 6.604982 9.112517 8.411761 2.445886 2.602526 0.000000 2.076185 2.572097 9.322399 4.560654 5.766483 4.784689 6.814787 6.003736 8.053977 7.882710 7.196529 3.889941 2.175785 1.104209 9.825791 5.500892 4.397188 6.971514 5.492723 8.758639 7.608135 2.627742 3.089147 1.818799 0.000000 9.019479 7.962601 2.133860 8.172213 5.200030 6.645109 5.129077 4.227429 2.777878 4.098852 2.874213 7.567686 9.010182 9.693805 1.107642 7.166333 6.813216 6.133128 4.748731 4.525692 2.379426 9.807001 8.676626 10.656108 9.947212 0.000000 8.078374 7.461918 2.133484 7.764379 5.197964 6.641230 5.122251 4.227127 2.774713 4.091230 2.875461 7.232273 8.273374 8.893201 1.107536 7.349373 6.871406 6.120398 4.747477 4.515292 2.385101 9.141475 7.774093 9.760135 9.308625 1.809640 0.000000 9.724559 8.800962 2.048251 8.739202 6.126397 7.646211 5.716898 5.368207 3.328616 4.432204 3.961042 8.345368 9.658476 10.429982 1.099869 8.163882 7.999651 6.598818 6.051887 4.488421 3.682072 10.430524 9.136732 11.295579 10.848189 1.804592 1.804682 0.000000 1.0135379 0.2428237 0.2136692 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= 169 169 169 169 169 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 5970 LenP2D= 19704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.43D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -751.279252577529 -751.258582937617 0.020669639912 -751.431511576345 -0.172928638728 -751.462551325532 -0.031039749188 -751.532116643646 -0.069565318114 -751.534355156237 -0.002238512591 -751.534544302252 -0.000189146015 -751.534642114700 -0.000097812448 -751.534645020633 -0.000002905933 -751.534612551844 0.000032468788 -751.534612761985 -0.000000210141 -751.534612791351 -0.000000029365 -751.534612866832 -0.000000075481 -751.534612871924 -0.000000005092 -751.534612872111 -0.000000000187 -751.534612872148 -0.000000000037 -751.534612872128 0.000000000020 -751.534612872 17 7.491562329712e+02 -3.651306781832e+03 1.205419251339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92817373e-01 3.20889332e-02 1.65892246e-02 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 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009673390 0.061045107 0.036057428 -0.005673454 -0.002195794 0.020378720 0.024859704 -0.025307022 -0.005866473 0.001828934 -0.001259938 -0.039925644 -0.013209806 0.002327742 0.003868658 -0.003472734 0.000756453 0.005855933 0.006749618 -0.004268192 -0.001789215 0.001293153 0.000590048 -0.000342814 -0.007870112 0.012073607 0.001561890 0.003578662 -0.017531889 -0.000987641 -0.012616778 0.018004487 0.002954062 0.019484405 0.000615415 0.032191673 -0.019569345 -0.001461350 -0.017283109 0.009215665 -0.041983150 -0.019328283 0.018380563 0.005823047 -0.004586275 -0.005007662 -0.003124748 0.004347250 -0.005484073 0.002665209 0.004082716 -0.003432874 -0.004998753 0.000871532 -0.004098601 0.004819938 0.001073952 0.005457750 -0.003202570 -0.001274614 0.006480472 0.002332714 -0.001561967 0.000795327 -0.004116611 -0.007414681 0.000928088 0.003133780 -0.006915071 -0.004062704 -0.003699241 -0.009873683 -0.000296692 -0.010313895 0.002847645 -0.003396215 0.007170132 0.004876054 -0.005346165 0.007126570 -0.002794621 0.004158264 -0.005021094 -0.001023423 0.061045107 0.013531833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -751.556445814713 -751.556470688315 -0.000024873602 -751.556470724502 -0.000000036187 -751.556470761878 -0.000000037376 -751.556470804018 -0.000000042141 -751.556470807815 -0.000000003797 -751.556470808023 -0.000000000208 -751.556470808045 -0.000000000022 -751.556470808047 -0.000000000002 -751.556470808 9 7.480206022901e+02 -3.639288083876e+03 1.200197570313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.246874 -18.813805 -18.792055 -18.765899 -10.033980 -9.985171 -9.970199 -9.964136 -9.950967 -9.920009 -9.916982 -9.908965 -9.907188 -9.905183 -9.902435 -1.066163 -1.014267 -0.967456 -0.936763 -0.780690 -0.731055 -0.707413 -0.680443 -0.662102 -0.623207 -0.585829 -0.554250 -0.532630 -0.518351 -0.479925 -0.459614 -0.453791 -0.434657 -0.430712 -0.421948 -0.412472 -0.411471 -0.403427 -0.394724 -0.389354 -0.378058 -0.375574 -0.360243 -0.344785 -0.334649 -0.320006 -0.315738 -0.309959 -0.291144 -0.288380 -0.279039 -0.273946 -0.264998 -0.233787 -0.227131 -0.190708 -0.055310 -0.038680 -0.022000 0.022668 0.043639 0.048332 0.082989 0.089341 0.094304 0.099178 0.104309 0.120597 0.133695 0.141630 0.151435 0.155044 0.160124 0.162481 0.168108 0.168851 0.176295 0.180359 0.187930 0.192437 0.202406 0.207233 0.227225 0.231495 0.239209 0.255270 0.269388 0.287926 0.292967 0.297736 0.300438 0.306359 0.312584 0.316741 0.328306 0.335918 0.339664 0.346652 0.361427 0.369176 0.382920 0.393110 0.395891 0.405771 0.410129 0.424286 0.428627 0.436926 0.449079 0.462002 0.472639 0.495562 0.503644 0.522359 0.533026 0.556093 0.594918 0.623060 0.647814 0.653386 0.674198 0.700674 0.743811 0.748638 0.764797 0.777577 0.784564 0.807888 0.826368 0.849285 0.861381 0.876886 0.882796 0.918954 0.922019 0.942493 0.958123 0.973552 0.976547 0.998093 1.027717 1.031799 1.043562 1.053211 1.067998 1.073249 1.088381 1.099922 1.110865 1.143637 1.154964 1.195094 1.208845 1.283995 1.334491 1.373307 1.469087 1.646753 1.708073 1.784690 1.863517 22.273777 22.428537 22.433663 22.511849 22.538242 22.557285 22.576261 22.622246 22.659523 22.707534 22.782498 41.496330 41.523855 41.558886 52.940991 37.169756 29.115677 29.116520 29.117134 15.957158 15.959519 15.958009 15.957258 15.958351 15.954924 15.955916 15.955006 15.954721 15.954954 15.954560 3.648594 2.495615 2.539374 2.820048 1.521137 1.640085 1.684311 1.595398 1.657976 1.722690 1.775272 1.442445 1.680759 1.581386 1.360564 1.433805 1.580948 1.383521 1.468616 2.048526 1.171347 1.723219 1.474423 1.468221 1.944915 1.360789 1.330740 1.478950 1.478862 1.182682 2.128806 1.789447 1.559524 2.857092 2.720431 2.023463 1.587411 2.342675 2.363595 1.171281 1.731895 2.192520 1.375709 1.767527 2.387180 1.892506 2.067964 1.401777 1.284980 1.431210 1.446298 1.374460 1.397085 1.551691 1.203131 1.467149 1.344618 1.184508 1.279272 1.189348 1.478450 1.579034 1.652758 1.695094 1.621948 1.794593 1.103945 1.189651 1.120147 1.637825 1.264577 1.364398 1.713534 1.912223 1.451756 1.782880 1.770444 1.640614 1.490895 1.526918 1.942703 1.823770 1.304125 1.948653 1.939103 1.792523 2.210112 1.902386 1.821449 2.213967 1.774011 1.825991 2.112350 1.991211 2.372493 2.051343 1.967289 2.033172 2.385891 2.225006 2.081813 2.234174 3.266179 2.128795 2.338301 2.382215 2.222823 2.561369 2.596599 2.608946 2.840332 2.803628 2.566407 2.756656 2.733190 2.884782 2.832363 3.022992 2.802097 3.062732 3.053726 2.990230 2.947705 3.022667 3.102291 2.777952 2.895238 2.552775 2.969311 2.681883 2.850549 2.913707 2.833092 2.701038 2.789111 2.801986 2.589532 2.887664 2.746388 2.798298 2.836476 2.981644 5.089277 5.260947 5.384756 6.087126 57.409918 57.402926 57.405063 57.391105 57.406888 57.380166 57.407832 57.401137 57.383890 57.397125 57.383258 105.849708 105.843434 105.841596 135.446054 7.480206022901D+02 PT5837.400S 2017-04-27T00:07:48.000+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 F O O O C C C C C C C C C C C H H H H H H H H H H H H H -0.194305 -0.222672 -0.238020 -0.204691 0.535300 -0.713104 -0.378954 -0.428409 0.341403 -0.358154 -0.376107 0.250474 -0.260494 -0.219240 -0.565563 0.252623 0.257199 0.236713 0.234462 0.249845 0.248641 0.217618 0.242595 0.193323 0.203542 0.221840 0.224461 0.249674 0.00000 -9.98517 -9.97020 -9.96414 -9.95097 -9.92001 -9.91698 -9.90896 -9.90719 -9.90518 -9.90244 -1.06616 -1.01427 -0.96746 -0.93676 -0.78069 -0.73105 -0.70741 -0.68044 -0.66210 -0.62321 -0.58583 -0.55425 -0.53263 -0.51835 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13101 0.86139 1.02093 0.93376 1.34043 1.19674 1.37025 0.48126 0.41218 0.48784 1.13244 0.85924 0.95580 0.89112 1.09710 1.17011 1.14169 0.29337 0.36116 0.35597 1.13233 0.85936 0.94554 0.90153 1.08322 1.08300 1.26232 0.28878 0.26697 0.44377 1.13254 0.85916 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0.000000044 0.000000603 -0.000005073 0.000001446 0.000000107 -0.000004235 0.000001504 0.000000925 -0.000001058 0.000000250 -0.000001416 0.000001553 0.000000183 0.000000217 0.000003599 -0.000000092 0.000001987 0.000004859 -0.000000231 0.000001476 0.000002108 199.11430319999994 AuxInfo=1/0/N:15,7,8,10,11,14,13,6,5,9,12,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.1/rA:28FOOO1C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3;s7s9;s8s9;s2s4s6;s2;s1s13;s3;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000020235 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13FO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.11430319999994 0 1 AuxInfo=1/0/N:15,7,8,10,11,14,13,6,5,9,12,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.1/rA:28FOOO1C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3;s7s9;s8s9;s2s4s6;s2;s1s13;s3;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22041.inp" -scrdir="/scratch/" chk=000020235-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000020235 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 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000073 0.000028 0.080029 0.032096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.463778e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 939.5134720409 176 412 176 56 56 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 28 28 28 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 0 199.11430319999994 AuxInfo=1/0/N:15,7,8,10,11,14,13,6,5,9,12,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.1/rA:28FOOO1C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3;s7s9;s8s9;s2s4s6;s2;s1s13;s3;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.989118 0.000000 8.422077 7.078708 0.000000 4.951876 2.330347 6.787784 0.000000 5.654626 3.321589 4.243051 3.218958 0.000000 5.190543 2.410109 5.772266 2.477958 1.529755 0.000000 6.602732 4.265003 3.685133 3.386634 1.421240 2.563007 0.000000 5.591893 3.873049 3.762489 4.402819 1.412761 2.560756 2.436051 0.000000 7.325923 5.754821 1.403944 5.527692 2.842431 4.372169 2.444256 2.442887 0.000000 7.375274 5.399575 2.384231 4.634101 2.459060 3.859494 1.405377 2.818320 1.418492 0.000000 6.486215 5.102949 2.498004 5.435631 2.464809 3.868415 2.827634 1.414577 1.416271 2.455288 0.000000 4.307474 1.401156 6.460602 1.251718 2.513912 1.523042 3.196170 3.519577 5.112111 4.477062 4.724905 0.000000 2.440646 1.486593 7.983813 2.735678 4.575249 3.783653 5.287447 5.128358 6.749866 6.338821 6.214464 2.442806 0.000000 1.461148 2.423520 8.916065 4.211291 5.620526 4.821513 6.521541 5.889638 7.709083 7.507128 6.969385 3.715127 1.514030 0.000000 8.765552 7.797870 1.464429 7.867787 5.146850 6.649003 4.894671 4.301930 2.451897 3.725147 2.888419 7.385893 8.711714 9.454062 0.000000 6.148150 3.231225 6.227972 2.693277 2.174636 1.104712 2.790111 3.351463 4.866796 4.144884 4.554314 2.129208 4.499055 5.608070 7.214656 0.000000 4.941701 2.438917 6.265267 3.310395 2.175653 1.101494 3.462105 2.660071 4.870836 4.627959 4.068974 2.152273 3.920106 4.645489 6.947604 1.794632 0.000000 6.955528 4.405287 4.550652 2.953582 2.180936 2.762616 1.095979 3.430256 3.435731 2.167021 3.923531 3.130333 5.295476 6.662957 5.855954 2.665181 3.813700 0.000000 5.148700 3.712677 4.660009 4.783119 2.174121 2.763393 3.432358 1.096420 3.432768 3.914701 2.170638 3.703397 5.017144 5.524224 4.955379 3.641832 2.412765 4.339906 0.000000 8.229843 6.250567 2.561082 5.172022 3.458384 4.747480 2.185970 3.912313 2.167129 1.094194 3.436739 5.239251 7.071671 8.318527 4.022259 4.892097 5.602160 2.517592 5.008639 0.000000 6.749415 5.761936 2.791875 6.381494 3.447024 4.732332 3.921485 2.172171 2.193512 3.454996 1.093997 5.583361 6.844701 7.413841 2.588263 5.471908 4.740614 5.017368 2.485219 4.348821 0.000000 3.395914 2.124067 8.658921 2.578581 5.082013 4.104703 5.659268 5.851066 7.404751 6.812199 6.982424 2.659737 1.106729 2.170675 9.502675 4.581891 4.344838 5.455735 5.812496 7.458086 7.701912 0.000000 2.615497 2.122249 7.510550 2.811074 4.580358 4.120929 5.082339 5.100309 6.381039 5.969429 5.992687 2.764265 1.104282 2.176937 8.254531 4.889659 4.441200 5.110365 5.150216 6.616520 6.629771 1.793727 0.000000 2.071701 3.387684 9.794779 4.829072 6.598661 5.791986 7.395354 6.925267 8.626745 8.367844 7.960296 4.558378 2.161584 1.105848 10.354000 6.514139 5.687715 7.450398 6.604981 9.112516 8.411761 2.445886 2.602525 0.000000 2.076185 2.572097 9.322399 4.560653 5.766483 4.784689 6.814786 6.003736 8.053977 7.882710 7.196529 3.889941 2.175785 1.104209 9.825791 5.500892 4.397187 6.971514 5.492722 8.758638 7.608135 2.627741 3.089147 1.818799 0.000000 9.019479 7.962600 2.133860 8.172213 5.200030 6.645109 5.129077 4.227428 2.777877 4.098852 2.874212 7.567686 9.010182 9.693804 1.107642 7.166333 6.813216 6.133127 4.748730 4.525692 2.379425 9.807001 8.676626 10.656108 9.947211 0.000000 8.078374 7.461918 2.133484 7.764379 5.197965 6.641230 5.122251 4.227127 2.774712 4.091230 2.875461 7.232274 8.273374 8.893200 1.107535 7.349372 6.871407 6.120398 4.747478 4.515292 2.385101 9.141475 7.774094 9.760135 9.308625 1.809641 0.000000 9.724559 8.800962 2.048251 8.739203 6.126398 7.646211 5.716898 5.368207 3.328616 4.432204 3.961042 8.345368 9.658476 10.429982 1.099869 8.163881 7.999652 6.598817 6.051887 4.488421 3.682072 10.430525 9.136733 11.295579 10.848189 1.804592 1.804683 0.000000 C11H13FO3 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 0 199.11430319999994 AuxInfo=1/0/N:15,7,8,10,11,14,13,6,5,9,12,1,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.1/rA:28FOOO1C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3;s7s9;s8s9;s2s4s6;s2;s1s13;s3;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0135380 0.2428237 0.2136692 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= 6786 NPrTT= 34807 LenC2= 5970 LenP2D= 19704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.43D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -751.320038083326 -751.277998217226 0.042039866099 -751.448485041607 -0.170486824381 -751.495413759107 -0.046928717500 -751.552273070304 -0.056859311197 -751.556213145549 -0.003940075245 -751.556415128559 -0.000201983010 -751.556515549367 -0.000100420808 -751.556521970376 -0.000006421009 -751.556502837957 0.000019132418 -751.556503013732 -0.000000175775 -751.556503133570 -0.000000119838 -751.556503228764 -0.000000095194 -751.556503240393 -0.000000011629 -751.556503241134 -0.000000000741 -751.556503241194 -0.000000000061 -751.556503241208 -0.000000000013 -751.556503241219 -0.000000000011 -751.556503241 18 7.480203337908e+02 -3.639287595857e+03 1.200197286784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094566. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.72D-15 1.15D-09 XBig12= 2.48D+02 8.19D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 7.64D+01 2.34D+00. 84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 3.92D-01 7.32D-02. 84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 1.78D-04 1.71D-03. 59 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 2.03D-08 9.97D-06. 4 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 8.02D-13 8.72D-08. 1 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 3.54D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 400 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.562 17.396 121.859 -12.856 12.991 97.535 256.435 34.205 231.928 -41.318 51.262 186.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1153.900S 2017-04-27T00:12:50.000+02:00 -24.24687 -18.81380 -18.79205 -18.76590 -10.03398 -9.98517 -9.97020 -9.96414 -9.95097 -9.92001 -9.91700 -9.90898 -9.90720 -9.90520 -9.90245 -1.06616 -1.01426 -0.96746 -0.93676 -0.78071 -0.73106 -0.70742 -0.68045 -0.66211 -0.62321 -0.58583 -0.55426 -0.53263 -0.51835 -0.47994 -0.45961 -0.45379 -0.43466 -0.43072 -0.42194 -0.41248 -0.41147 -0.40343 -0.39473 -0.38935 -0.37806 -0.37558 -0.36025 -0.34479 -0.33465 -0.32000 -0.31574 -0.30996 -0.29114 -0.28838 -0.27904 -0.27395 -0.26499 -0.23378 -0.22714 -0.19071 -0.05531 -0.03869 -0.02201 0.02267 0.04363 0.04833 0.08298 0.08934 0.09429 0.09917 0.10431 0.12059 0.13368 0.14163 0.15142 0.15503 0.16012 0.16247 0.16812 0.16885 0.17629 0.18036 0.18792 0.19243 0.20240 0.20721 0.22720 0.23150 0.23921 0.25527 0.26935 0.28790 0.29295 0.29771 0.30041 0.30635 0.31258 0.31673 0.32828 0.33588 0.33967 0.34662 0.36141 0.36916 0.38290 0.39309 0.39586 0.40577 0.41011 0.42429 0.42860 0.43693 0.44905 0.46200 0.47266 0.49554 0.50364 0.52237 0.53302 0.55612 0.59490 0.62306 0.64778 0.65337 0.67418 0.70068 0.74379 0.74865 0.76479 0.77758 0.78457 0.80789 0.82639 0.84929 0.86139 0.87690 0.88280 0.91894 0.92202 0.94249 0.95812 0.97355 0.97654 0.99809 1.02771 1.03175 1.04356 1.05316 1.06800 1.07324 1.08838 1.09991 1.11086 1.14363 1.15494 1.19507 1.20886 1.28398 1.33448 1.37331 1.46909 1.64675 1.70810 1.78470 1.86352 22.27376 22.42854 22.43366 22.51185 22.53823 22.55729 22.57624 22.62223 22.65951 22.70752 22.78248 41.49634 41.52386 41.55889 52.94099 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 F O O O C C C C C C C C C C C H H H H H H H H H H H H H -0.235800 -0.258014 -0.266837 -0.243266 0.441164 -0.654165 -0.338488 -0.399024 0.319771 -0.347595 -0.349468 0.291055 -0.245817 -0.212699 -0.538429 0.240949 0.236182 0.252799 0.233331 0.250365 0.240610 0.225803 0.255937 0.198237 0.215892 0.220191 0.222076 0.245241 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 F O O O C C C C C C C C C C C -0.235800 -0.258014 -0.266837 -0.243266 0.441164 -0.177034 -0.085689 -0.165693 0.319771 -0.097230 -0.108858 0.291055 0.235923 0.201430 0.149078 0.00000 -2.71716512e-01 3.42146129e-01 6.26958290e-01 1.68562199e+02 1.73960093e+01 1.21859026e+02 -1.28558144e+01 1.29908588e+01 9.75353405e+01 -7.4927 -0.0005 -0.0004 -0.0001 3.6611 7.1960 16.4754 17.4722 34.3386 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0338 16.3556 34.3101 58.5823 75.2838 104.1110 147.1138 160.6575 194.8710 214.7775 233.8175 289.3665 312.9346 343.9877 394.0715 411.9215 415.0813 451.3091 500.6402 520.4545 588.7201 631.8418 682.5473 712.1413 760.3728 785.6922 808.5662 821.0741 836.9115 848.5168 918.5054 935.1431 945.4773 965.5611 988.3159 1003.9526 1006.4940 1040.7859 1090.4473 1103.6193 1111.8209 1120.1623 1156.3759 1180.1734 1191.6415 1204.3134 1228.5724 1230.8445 1240.8060 1286.6206 1310.0535 1358.4731 1385.4328 1388.1757 1419.5404 1436.0023 1445.4719 1449.7216 1455.3026 1466.5838 1472.6475 1501.9149 1586.3664 1622.8848 1640.3653 2958.7992 3007.9676 3020.2640 3021.6799 3046.2464 3078.2058 3094.4067 3098.5235 3124.5466 3129.7482 3138.1095 3163.6734 3169.1341 5.9356 4.1995 4.8279 5.6988 5.0909 4.3799 4.1343 3.8690 4.4454 3.3977 1.2464 3.0466 3.1643 4.9691 2.3684 4.5836 3.1253 2.8274 3.5395 3.0145 4.8886 6.6755 5.0255 3.6858 4.3320 3.1333 1.8419 1.8281 3.0232 2.2802 4.0742 1.7457 1.6745 1.3636 8.4094 2.7303 2.7315 2.3314 1.9493 2.2868 1.2605 1.3899 1.3349 1.2473 1.0937 2.4305 1.6480 3.7537 1.1058 1.4583 1.3529 1.3593 1.6274 3.1957 3.2751 1.1708 1.0789 1.0933 1.0983 1.0504 1.0726 2.4383 7.0417 6.6226 9.7195 1.0330 1.0575 1.0592 1.0608 1.1039 1.1053 1.1082 1.1017 1.0990 1.0896 1.0893 1.0941 1.0961 0.0005 0.0007 0.0033 0.0115 0.0170 0.0280 0.0527 0.0588 0.0995 0.0923 0.0401 0.1503 0.1826 0.3464 0.2167 0.4582 0.3173 0.3393 0.5227 0.4811 0.9983 1.5702 1.3794 1.1013 1.4757 1.1396 0.7095 0.7261 1.2476 0.9673 2.0251 0.8994 0.8820 0.7490 4.8396 1.6214 1.6303 1.4880 1.3656 1.6410 0.9181 1.0275 1.0517 1.0235 0.9150 2.0769 1.4656 3.3506 1.0031 1.4223 1.3681 1.4779 1.8404 3.6283 3.8884 1.4225 1.3282 1.3538 1.3705 1.3311 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