Gaussian 09 GINC-KIMIK2133 CBGUSER 000074959 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10519999999997 0 1 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:31OO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s6;s7;s1s2s8;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5051.inp" -scrdir="/scratch/" chk=000074959.chk nprocshared=8 mem=31GB #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 000074959 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 12 13 6 8 14 15 7 9 16 17 10 18 19 11 20 21 12 22 23 13 24 25 26 27 28 29 30 31 1.3655 1.3653 1.2242 1.2244 1.5321 1.5259 1.0974 1.097 1.53 1.5273 1.0974 1.0976 1.5208 1.0961 1.0966 1.5206 1.0961 1.096 1.51 1.0955 1.0963 1.5114 1.0961 1.096 1.0946 1.0945 1.0946 1.0947 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 6 6 6 8 8 14 7 7 7 9 9 16 4 4 4 10 10 18 5 5 5 11 11 20 4 4 4 12 12 22 5 5 5 13 13 24 6 6 6 26 26 27 7 7 7 29 29 30 1 1 2 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 8 8 3 9 9 117.7851 114.8523 108.7052 108.9165 109.2683 108.2758 106.5007 112.6351 109.6077 109.2461 109.5017 109.2428 106.4139 113.5264 109.8055 109.2136 108.4377 108.7909 106.8463 111.3836 109.8316 109.7659 109.0743 109.4188 107.2725 111.6487 110.6821 109.8372 107.7218 110.0419 106.7726 113.3658 109.5731 109.2638 107.6753 108.105 108.7509 110.8855 110.353 110.8638 108.1593 108.3017 108.1802 111.0287 110.987 110.2473 108.3167 108.066 108.0887 127.4316 109.3556 123.1893 127.2765 109.7362 122.9772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 13 13 12 12 8 8 8 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 9 9 9 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 4 4 22 22 23 23 5 5 24 24 25 25 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 2 8 3 9 10 18 19 10 18 19 10 18 19 12 22 23 12 22 23 12 22 23 11 20 21 11 20 21 11 20 21 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 2 1 2 1 2 1 3 1 3 1 3 0.0149 178.2797 -0.0104 178.8523 177.756 -60.6821 56.1709 -59.5078 62.0542 178.9071 56.1514 177.7133 -65.4337 61.7228 -178.2842 -60.6322 -60.7103 59.2827 176.9347 -176.3246 -56.3316 61.3204 176.9708 56.0205 -61.6893 -60.8545 178.1952 60.4854 55.3836 -65.5668 176.7234 -177.3486 -57.041 62.0151 60.417 -179.2755 -60.2194 -55.7594 64.5482 -176.3957 -60.0965 -179.9207 60.243 177.5809 57.7567 -62.0796 61.7243 -58.0999 -177.9362 -60.4445 60.092 179.8245 60.948 -178.5155 -58.783 178.0135 -61.4499 58.2825 -118.0508 60.3027 120.2302 -61.4162 4.1867 -177.4598 -176.4634 2.4579 62.1579 -118.9208 -55.1739 123.7474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5782 LenP2D= 18805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.65D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00139 0.00339 0.00370 0.00418 0.00476 0.00490 0.00496 0.01073 0.02190 0.03584 0.03598 0.03621 0.03679 0.03763 0.04074 0.04648 0.04844 0.04868 0.04885 0.04960 0.05052 0.05242 0.05551 0.05562 0.05608 0.05618 0.05996 0.08232 0.08323 0.08357 0.08447 0.09422 0.09701 0.12171 0.12203 0.12235 0.12442 0.13252 0.13493 0.15969 0.15989 0.16006 0.16013 0.16019 0.16028 0.17614 0.21657 0.21911 0.22015 0.22069 0.22294 0.23672 0.24990 0.25103 0.26680 0.27551 0.29368 0.29513 0.29751 0.29904 0.30341 0.30519 0.31497 0.32882 0.33930 0.33955 0.33977 0.34009 0.34045 0.34068 0.34091 0.34123 0.34128 0.34210 0.34274 0.34283 0.34285 0.34295 0.34296 0.34353 0.34693 0.36197 0.40754 0.50282 0.90905 0.93197 RFO step: Lambda=-1.89095593D-08. 1 2 3 0.00167500 0.00000174 0.00000000 0.00000103 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.73452 2.73648 2.33880 2.33817 2.92242 2.91510 2.09232 2.09385 2.91957 2.91233 2.09120 2.09253 2.91656 2.09041 2.09679 2.91745 2.09638 2.09644 2.86793 2.09489 2.09275 2.86336 2.09251 2.09639 2.09149 2.08844 2.09031 2.09033 2.09005 2.08860 2.13570 1.98135 1.90578 1.90671 1.90818 1.89207 1.86626 1.95752 1.91728 1.91558 1.90903 1.91024 1.85115 1.95995 1.90682 1.90624 1.91125 1.91190 1.86526 1.96267 1.91124 1.90934 1.91112 1.91041 1.85600 1.98020 1.94257 1.94344 1.86573 1.88313 1.84153 1.97758 1.94544 1.93465 1.88761 1.87273 1.83904 1.94105 1.94275 1.93509 1.88172 1.88045 1.88011 1.93748 1.93661 1.94474 1.87820 1.88194 1.88219 2.14170 1.90173 2.23757 2.14240 1.90482 2.23487 -0.46899 2.73839 -0.48803 2.69998 3.12075 -1.03833 0.99623 -1.02856 1.09555 3.13011 1.00689 3.13100 -1.11762 1.24244 -2.93559 -0.88610 -0.89011 1.21505 -3.01865 -2.91870 -0.81354 1.23595 -3.14075 1.01357 -1.01413 -1.01378 3.14054 1.11284 1.01510 -1.11376 -3.14146 3.11545 -1.03372 1.00886 0.98378 3.11778 -1.12282 -1.03736 1.09665 3.13923 -1.03792 -3.13659 1.05399 3.12369 1.02503 -1.06758 1.08336 -1.01530 -3.10791 -1.04717 1.04056 3.13815 1.08176 -3.11370 -1.01611 3.11000 -1.08546 1.01213 -3.08775 0.12429 1.04742 -2.02373 -0.92598 2.28607 2.98477 -0.10725 0.81890 -2.27312 -1.15714 2.03403 -0.00006 0.00002 0.00003 -0.00001 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-0.00001 -0.00011 -0.00010 -0.00006 0.00004 0.00005 0.00008 0.00019 0.00030 0.00036 0.00019 0.00029 0.00035 0.00021 0.00031 0.00037 -0.00003 -0.00006 -0.00006 -0.00003 -0.00005 -0.00006 -0.00001 -0.00004 -0.00004 -0.00095 -0.00061 -0.00063 -0.00100 -0.00066 -0.00068 -0.00096 -0.00062 -0.00064 0.00008 0.00008 0.00006 0.00008 0.00008 0.00007 0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 0.00008 0.00007 0.00007 0.00006 0.00004 0.00005 -0.00049 -0.00027 -0.00043 -0.00021 -0.00077 -0.00055 -0.00231 -0.00267 -0.00265 -0.00301 -0.00263 -0.00298 -0.00009 0.00003 0.00000 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00007 -0.00002 0.00000 -0.00006 0.00002 0.00007 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00005 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00001 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0.00000 -0.00009 -0.00009 -0.00010 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00046 -0.00021 -0.00038 -0.00013 -0.00062 -0.00036 -0.00257 -0.00294 -0.00296 -0.00333 -0.00292 -0.00329 2.73435 2.73650 2.33883 2.33815 2.92238 2.91529 2.09230 2.09384 2.91953 2.91233 2.09119 2.09254 2.91656 2.09039 2.09679 2.91744 2.09637 2.09644 2.86794 2.09484 2.09273 2.86333 2.09245 2.09646 2.09148 2.08844 2.09031 2.09033 2.09005 2.08859 2.13588 1.98133 1.90582 1.90672 1.90814 1.89202 1.86633 1.95754 1.91732 1.91554 1.90899 1.91023 1.85117 1.95992 1.90677 1.90624 1.91126 1.91192 1.86529 1.96267 1.91128 1.90929 1.91114 1.91041 1.85600 1.98018 1.94244 1.94332 1.86587 1.88316 1.84166 1.97761 1.94563 1.93446 1.88776 1.87255 1.83902 1.94103 1.94280 1.93508 1.88171 1.88045 1.88010 1.93751 1.93660 1.94473 1.87819 1.88194 1.88220 2.14180 1.90170 2.23747 2.14248 1.90479 2.23484 -0.46808 2.73955 -0.48814 2.69952 3.12078 -1.03834 0.99625 -1.02857 1.09550 3.13008 1.00699 3.13106 -1.11754 1.24261 -2.93535 -0.88586 -0.88994 1.21529 -3.01841 -2.91855 -0.81333 1.23616 -3.14081 1.01346 -1.01423 -1.01383 3.14044 1.11275 1.01507 -1.11384 -3.14153 3.11423 -1.03457 1.00799 0.98251 3.11689 -1.12374 -1.03862 1.09576 3.13832 -1.03791 -3.13658 1.05398 3.12377 1.02510 -1.06752 1.08338 -1.01529 -3.10791 -1.04726 1.04047 3.13805 1.08173 -3.11372 -1.01614 3.10998 -1.08548 1.01210 -3.08822 0.12408 1.04704 -2.02385 -0.92659 2.28570 2.98220 -0.11019 0.81594 -2.27644 -1.16006 2.03074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.006131 0.001675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.869897e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 12 13 6 8 14 15 7 9 16 17 10 18 19 11 20 21 12 22 23 13 24 25 26 27 28 29 30 31 1.447 1.4481 1.2376 1.2373 1.5465 1.5426 1.1072 1.108 1.545 1.5411 1.1066 1.1073 1.5434 1.1062 1.1096 1.5438 1.1094 1.1094 1.5176 1.1086 1.1074 1.5152 1.1073 1.1094 1.1068 1.1052 1.1061 1.1062 1.106 1.1052 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 6 6 6 8 8 14 7 7 7 9 9 16 4 4 4 10 10 18 5 5 5 11 11 20 4 4 4 12 12 22 5 5 5 13 13 24 6 6 6 26 26 27 7 7 7 29 29 30 1 1 2 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 8 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 8 8 3 9 9 122.3668 113.5228 109.1931 109.2462 109.3309 108.4077 106.9289 112.1576 109.8519 109.7547 109.3791 109.4489 106.0631 112.297 109.2525 109.2193 109.5067 109.5437 106.8715 112.4525 109.5061 109.3974 109.499 109.4585 106.341 113.4574 111.3013 111.3512 106.8986 107.8953 105.5116 113.3069 111.4653 110.8474 108.1522 107.2994 105.369 111.2139 111.3117 110.8723 107.8147 107.742 107.7224 111.0097 110.9595 111.4257 107.6128 107.8274 107.8413 122.7102 108.9611 128.203 122.7507 109.1384 128.0485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 13 13 12 12 8 8 8 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 9 9 9 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 4 4 22 22 23 23 5 5 24 24 25 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 12 12 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 2 8 3 9 10 18 19 10 18 19 10 18 19 12 22 23 12 22 23 12 22 23 11 20 21 11 20 21 11 20 21 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 2 1 2 1 2 1 3 1 3 1 -26.871 156.8985 -27.962 154.6974 178.8058 -59.4921 57.0799 -58.9319 62.7702 179.3422 57.6907 179.3928 -64.0352 71.1864 -168.1969 -50.7699 -50.9995 69.6172 -172.9558 -167.2292 -46.6125 70.8145 -179.952 58.0733 -58.1056 -58.0856 179.9397 63.7608 58.1611 -63.8136 -179.9926 178.5022 -59.2281 57.8033 56.3662 178.6358 -64.3328 -59.4364 62.8333 179.8646 -59.4686 -179.7132 60.389 178.9744 58.7298 -61.168 62.072 -58.1726 -178.0704 -59.9983 59.6196 179.8025 61.9805 -178.4017 -58.2188 178.1901 -62.192 57.9909 -176.9153 7.1212 60.0125 -115.951 -53.0546 130.982 171.0145 -6.1451 46.9196 -130.2401 -66.2992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:31OO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s6;s7;s1s2s8;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322822 0.000000 2.321200 2.604538 0.000000 3.430461 3.024240 5.066060 0.000000 3.723007 5.209375 2.809182 7.030540 0.000000 3.584099 3.626331 5.078138 1.532148 6.748455 0.000000 4.898139 6.640382 4.326838 8.172844 1.529974 7.781810 0.000000 2.347666 2.408895 4.236755 1.525914 6.070412 2.577025 7.208920 0.000000 2.354181 4.242515 2.407911 5.674871 1.527260 5.453476 2.543998 4.674737 0.000000 5.077875 4.821655 6.360675 2.553549 8.069848 1.520822 9.076920 3.930811 6.850594 0.000000 6.205457 7.698120 5.191459 9.481422 2.519802 9.060284 1.520561 8.548355 3.888240 10.299843 0.000000 1.365506 1.224230 2.753331 2.511700 4.870184 3.080577 6.162762 1.510017 3.637487 4.491571 7.387376 0.000000 1.365297 2.756152 1.224362 4.598235 2.539282 4.565088 3.899706 3.631921 1.511438 5.969013 5.057171 2.338113 0.000000 3.929620 2.800794 5.144433 1.097415 7.426882 2.151800 8.687271 2.153582 6.186787 2.785633 9.906970 2.756628 4.931719 0.000000 4.287949 4.013903 6.092949 1.096991 7.938510 2.154213 9.005559 2.140479 6.520856 2.762889 10.367691 3.444282 5.543610 1.758284 0.000000 4.018389 5.220678 2.789090 7.380819 1.097380 7.297244 2.161460 6.302739 2.157723 8.660911 2.768236 5.026943 2.791645 7.685143 8.297086 0.000000 4.025635 5.195637 2.694998 7.091667 1.097609 6.666619 2.157002 6.318294 2.154579 7.869725 2.719449 5.027858 2.751958 7.390472 8.068326 1.757755 0.000000 3.160115 3.132375 4.249965 2.164948 5.987498 1.096111 7.087840 2.838763 4.825990 2.137476 8.276979 2.760017 3.876897 2.495288 3.063170 6.544061 5.784103 0.000000 3.543700 4.225541 5.318451 2.157713 6.560559 1.096560 7.421799 2.795674 5.192747 2.142360 8.773314 3.408761 4.581269 3.056921 2.512382 7.202990 6.582393 1.760844 0.000000 5.012598 6.888471 4.731029 8.069782 2.163395 7.501914 1.096148 7.241400 2.761126 8.715369 2.145465 6.312608 4.165331 8.658921 8.865324 3.068562 2.525321 6.837629 7.045223 0.000000 5.051979 6.934654 4.794955 8.375195 2.162483 8.117841 1.096045 7.278820 2.804294 9.484619 2.149794 6.351505 4.220942 8.954606 9.129381 2.495962 3.064414 7.534406 7.685952 1.765305 0.000000 3.061758 2.726527 4.768177 2.170107 6.694879 3.516933 7.859003 1.095514 5.346444 4.720201 9.176402 2.118347 4.269655 2.492873 2.458673 6.774543 7.018262 3.838367 3.790866 7.999590 7.835716 0.000000 2.354044 3.278912 4.583434 2.160031 5.926705 2.837475 6.882921 1.096325 4.434649 4.234272 8.308336 2.148666 3.718766 3.062402 2.478683 6.252673 6.299742 3.210095 2.612893 6.834347 6.850858 1.759334 0.000000 2.608231 4.634251 3.080020 5.544920 2.157678 5.062836 2.764160 4.747499 1.096096 6.377340 4.160403 3.905110 2.119407 6.163360 6.346802 3.063383 2.512182 4.463704 4.658220 2.527867 3.127894 5.573634 4.385448 0.000000 2.560842 4.609183 3.109903 5.884102 2.153638 5.854418 2.798617 4.695009 1.095980 7.319686 4.212481 3.859911 2.124893 6.479009 6.613624 2.482581 3.057699 5.394902 5.498539 3.117178 2.612802 5.225003 4.299144 1.781832 0.000000 5.702528 5.526122 7.217152 2.819671 8.868390 2.167480 9.822983 4.235383 7.563698 1.094598 11.110644 5.095265 6.731384 3.156942 2.581622 9.455167 8.756142 3.057678 2.498921 9.441243 10.146929 4.893595 4.421764 7.076583 7.916224 0.000000 5.493905 5.469202 6.639998 3.496443 8.099956 2.160714 9.003302 4.731770 6.968360 1.094497 10.174377 5.119391 6.240235 3.781524 3.766024 8.794779 7.815365 2.459664 2.467497 8.533265 9.486044 5.622766 4.913369 6.360347 7.527052 1.772803 0.000000 5.466456 4.730888 6.460553 2.820457 8.447558 2.167183 9.569322 4.258432 7.312047 1.094564 10.718376 4.677602 6.266076 2.606650 3.119396 8.956161 8.166744 2.495370 3.061218 9.285191 10.029181 4.923932 4.796759 6.947479 7.840455 1.774452 1.773009 0.000000 6.403401 7.711924 5.164001 9.529977 2.782910 8.995663 2.169133 8.733665 4.188673 10.136751 1.094717 7.507537 5.188354 9.888100 10.467330 3.141621 2.528150 8.130596 8.779733 2.499880 3.067922 9.426580 8.580005 4.353173 4.750842 11.011692 9.937526 10.496485 0.000000 6.434733 7.751828 5.219804 9.792097 2.779436 9.519039 2.168525 8.765756 4.217498 10.809622 1.094603 7.540145 5.232219 10.149372 10.694459 2.576911 3.064932 8.728000 9.306275 3.064483 2.507577 9.287915 8.595074 4.730059 4.435862 11.627034 10.771982 11.163598 1.774747 0.000000 7.047086 8.679036 6.221379 10.302601 3.471035 9.832186 2.159201 9.366035 4.694989 11.057515 1.094564 8.286880 5.983643 10.794564 11.144440 3.766163 3.730532 9.093394 9.455451 2.474205 2.476201 10.007159 9.033219 4.836457 4.895216 11.831831 10.881822 11.540934 1.771906 1.772068 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2.567544 10.532640 1.543846 8.722335 3.939783 12.002917 0.000000 1.447045 1.237637 2.948594 2.558657 5.057295 3.211707 6.307488 1.517644 3.755284 4.608673 7.609135 0.000000 1.448081 2.943864 1.237307 5.042741 2.553204 5.440152 3.921917 3.762823 1.515222 6.902652 5.120388 2.536614 0.000000 4.099444 2.743933 5.528355 1.107205 7.764358 2.177919 8.957668 2.176304 6.418802 2.796719 10.295250 2.741428 5.266569 0.000000 4.572658 3.995067 6.285879 1.108018 8.369587 2.179210 9.501636 2.164904 6.964981 2.788012 10.885434 3.483043 5.902531 1.779905 0.000000 4.144967 5.248999 2.805270 7.747018 1.106615 8.072798 2.184654 6.512319 2.175199 9.470997 2.801965 5.196744 2.776016 7.827961 8.640875 0.000000 4.069359 5.670170 2.911813 7.715614 1.107320 7.950371 2.183930 6.369450 2.176625 9.436476 2.801323 5.301359 2.801042 8.041261 8.513412 1.768861 0.000000 4.148497 2.690216 4.628791 2.177939 7.378543 1.106195 8.802476 2.824305 6.334820 2.178498 9.924009 2.888435 4.882818 2.522173 3.090635 7.362575 7.346736 0.000000 4.601342 3.949578 5.493373 2.180017 7.994806 1.109575 9.337785 2.806306 6.870808 2.181494 10.516501 3.587969 5.545612 3.092106 2.533164 8.204399 7.840796 1.779684 0.000000 5.054650 7.042427 4.905459 8.820304 2.182240 9.426224 1.109354 7.326265 2.790216 10.941173 2.181163 6.472434 4.214431 9.097101 9.442336 3.098898 2.541704 9.012473 9.342754 0.000000 5.115923 6.706456 4.842120 8.848005 2.180859 9.530058 1.109386 7.451430 2.788783 10.971029 2.180664 6.386651 4.197412 8.908481 9.558085 2.540820 3.097678 9.025258 9.651056 1.775931 0.000000 2.623605 3.124326 4.828220 2.202502 6.316198 3.537106 7.280123 1.108569 4.818062 4.756829 8.735846 2.123735 4.069135 2.598308 2.438893 6.709200 6.602998 3.875862 3.764699 7.169672 7.268283 0.000000 2.582615 3.206686 4.300432 2.202271 6.154965 2.791713 7.300383 1.107435 4.836381 4.240979 8.627816 2.136010 3.824379 3.105027 2.593573 6.585159 6.144157 3.089600 2.559549 7.164422 7.547601 1.764080 0.000000 2.542498 4.750855 3.203137 6.237036 2.202316 6.900263 2.827820 4.730349 1.107309 8.414601 4.266765 3.987740 2.137160 6.572442 6.843363 3.107262 2.555198 6.585731 6.838767 2.601671 3.147546 4.610239 4.588955 0.000000 2.685198 4.268568 3.129478 6.300378 2.196057 7.067079 2.808002 4.943602 1.109362 8.480076 4.249335 3.874177 2.127507 6.335362 7.023574 2.555668 3.105054 6.630967 7.276986 3.125032 2.577463 4.780042 5.184477 1.762940 0.000000 6.486575 5.274050 7.577621 2.831234 10.118502 2.200713 11.426692 4.267014 8.879919 1.106767 12.681347 5.207037 7.576966 3.160348 2.598591 10.236302 10.119116 3.107113 2.550833 11.473325 11.577264 4.905497 4.484578 8.899438 9.057837 0.000000 6.578283 5.102322 7.101346 3.530381 9.877491 2.200726 11.304102 4.776372 8.830918 1.105155 12.413335 5.294610 7.391745 3.812431 3.804095 9.865778 9.776765 2.527700 2.526417 11.466709 11.542856 5.675909 4.916655 8.999447 9.123255 1.787377 0.000000 6.167976 4.403477 6.965312 2.832992 9.629734 2.195921 10.985314 4.278312 8.464660 1.106144 12.184841 4.747056 7.097777 2.610616 3.153200 9.564576 9.731056 2.537250 3.106733 11.198716 11.053743 4.993555 4.804993 8.700432 8.541501 1.787349 1.785825 0.000000 6.527421 8.138543 5.412783 10.270949 2.834414 10.562845 2.198085 8.881186 4.265702 12.047062 1.106157 7.817372 5.292032 10.549799 11.038747 3.163483 2.615707 9.948254 10.445570 2.546515 3.107370 8.983992 8.661385 4.490385 4.814946 12.727966 12.381609 12.312665 0.000000 6.572441 7.844820 5.351566 10.291864 2.830607 10.652776 2.197337 8.982430 4.262337 12.070939 1.106008 7.743093 5.275330 10.383730 11.135592 2.612554 3.158406 9.956417 10.720367 3.107181 2.546478 9.060816 8.979765 4.827023 4.475124 12.818974 12.448999 12.176872 1.785276 0.000000 7.167476 8.810976 6.408690 10.975468 3.531998 11.476428 2.202642 9.549255 4.757384 12.956187 1.105240 8.491426 6.055979 11.145743 11.700614 3.818353 3.819079 10.909550 11.457641 2.528108 2.526061 9.468841 9.459568 4.955621 4.933264 13.598964 13.406127 13.131475 1.787098 1.787136 0.000000 3.0259991 0.2109047 0.2046762 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= 159 159 159 159 160 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5575 LenP2D= 18081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.61D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.272082966684 -616.398642607495 -0.126559640811 -616.493205137656 -0.094562530161 -615.829880336703 0.663324800953 -616.700097907386 -0.870217570682 -616.732229857307 -0.032131949921 -616.737055579981 -0.004825722674 -616.737239447011 -0.000183867030 -616.737266963439 -0.000027516428 -616.737269407038 -0.000002443599 -616.737425137301 -0.000155730263 -616.737425301477 -0.000000164176 -616.737425233891 0.000000067585 -616.737425374751 -0.000000140860 -616.737425378253 -0.000000003502 -616.737425378383 -0.000000000130 -616.737425378445 -0.000000000061 -616.737425378446 -0.000000000001 -616.737425378 18 6.146344412659e+02 -3.040906740965e+03 1.008914096914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 4160749568 MDV= 4064575374 LenX= 4064575374 LenY= 4064547377 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29001290e-02 9.92000503e-01 -1.33314795e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002254745 0.012028643 -0.018259677 -0.000739984 -0.016033044 0.023000830 -0.001217836 -0.014419721 0.024826387 -0.009472941 0.000360663 0.005733223 -0.002083387 0.000754280 0.001554656 0.005160133 -0.001277995 -0.003739264 -0.003684305 -0.002399653 0.001452514 0.005058942 0.002456424 -0.009643302 0.002637471 -0.000671557 0.000973534 -0.002363400 0.000502619 0.001093966 0.005069562 0.001845151 -0.001245919 -0.056701291 -0.005332744 -0.015596362 0.060230273 0.013791373 0.001264881 -0.002201081 -0.004529668 0.004561492 -0.005601307 0.000499325 -0.004594953 0.001440738 -0.005863082 0.001321537 -0.000550567 0.000529967 0.006010971 0.007012217 -0.001436523 0.004426272 0.004627079 0.004052621 -0.005955993 -0.003091549 0.007617145 -0.001923096 0.000415574 -0.001383952 -0.008300610 -0.004369357 -0.006467918 -0.000528794 0.002915626 0.002960569 -0.003598815 -0.002510286 0.007215188 -0.005387074 -0.002224691 0.001886322 -0.008997135 -0.006418916 0.001528182 -0.003901335 0.000347223 0.006407514 0.003001803 -0.003713810 -0.002999134 0.005595697 -0.000064986 0.001781560 0.006876244 0.002893780 -0.006551294 0.001411504 0.006946331 0.003148739 -0.001433181 0.060230273 0.010787143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.757682104020 -616.757703665696 -0.000021561676 -616.757703564250 0.000000101446 -616.757703712843 -0.000000148593 -616.757703734252 -0.000000021409 -616.757703737911 -0.000000003659 -616.757703738125 -0.000000000214 -616.757703738159 -0.000000000034 -616.757703738151 0.000000000008 -616.757703738 9 6.136821803122e+02 -2.986642612750e+03 9.825187112566e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 4160749568 MDV= 4064575374 LenX= 4064575374 LenY= 4064547377 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816556 -18.779619 -18.779475 -10.045194 -10.045116 -9.922627 -9.922584 -9.900171 -9.899981 -9.898411 -9.889289 -9.884823 -9.879348 -1.028620 -0.984477 -0.936561 -0.741599 -0.733778 -0.691778 -0.675413 -0.625529 -0.590131 -0.554297 -0.525366 -0.518538 -0.465800 -0.452900 -0.439687 -0.435223 -0.419161 -0.404847 -0.398892 -0.387617 -0.383518 -0.375598 -0.366097 -0.355608 -0.342113 -0.337135 -0.326864 -0.321269 -0.314697 -0.304237 -0.297886 -0.295128 -0.286675 -0.285741 -0.282654 -0.276694 -0.249717 -0.230727 -0.080761 -0.045896 0.059200 0.078476 0.084126 0.088884 0.095352 0.113093 0.119607 0.124214 0.134757 0.139340 0.143874 0.147388 0.147625 0.158345 0.164216 0.172718 0.175554 0.179680 0.181396 0.182949 0.192981 0.196618 0.199956 0.204977 0.212944 0.225275 0.232134 0.234611 0.244585 0.252845 0.269377 0.271759 0.274247 0.276518 0.283145 0.293141 0.304020 0.306953 0.313004 0.330308 0.339525 0.348393 0.357669 0.368380 0.379934 0.393232 0.413592 0.417977 0.428466 0.436439 0.453592 0.465007 0.473871 0.481597 0.502748 0.505201 0.523167 0.545177 0.551869 0.620019 0.665065 0.668181 0.691982 0.717724 0.736286 0.769529 0.845938 0.855695 0.862305 0.867480 0.882171 0.889085 0.909367 0.933837 0.954796 0.966143 0.979413 0.980622 1.016775 1.019230 1.031201 1.053446 1.080563 1.086655 1.099167 1.102309 1.119004 1.120929 1.132477 1.173587 1.187558 1.198453 1.236608 1.294856 1.322724 1.404928 1.439271 1.616602 1.650757 1.708377 22.374473 22.387412 22.517793 22.523381 22.596609 22.600409 22.649009 22.651294 22.661496 22.663794 41.486892 41.504682 41.536638 29.114838 29.116400 29.116480 15.957660 15.958048 15.955801 15.955744 15.958245 15.958401 15.958905 15.958867 15.957676 15.957756 2.481962 2.722483 2.884348 1.450002 1.381804 1.485064 1.423080 1.598726 1.466123 1.641295 1.268920 1.325371 1.589451 1.416946 1.220032 1.684682 1.527882 1.703258 1.178205 1.405279 1.154959 1.268373 1.345847 1.618465 1.331487 1.424932 1.811678 1.196154 1.209380 1.411731 1.339530 1.269853 1.131131 1.239115 1.275716 2.141403 2.423472 2.468127 2.146175 2.339041 2.425249 1.109144 1.202780 1.262442 1.187724 0.965263 1.133131 1.234798 1.319876 1.535501 1.064389 1.153334 1.264540 1.341581 1.523267 1.439631 0.860433 1.217689 1.152106 1.350337 0.995488 1.283463 1.219147 1.487012 1.335263 1.583548 1.383170 1.629292 1.440406 1.405239 1.533489 1.259777 1.339995 1.453097 1.232518 1.306731 1.482718 1.308015 1.547727 1.653890 1.524003 1.293996 1.804449 1.725933 1.983163 1.909308 1.858440 2.506134 1.874407 2.161031 2.053169 2.330438 2.262024 2.492083 2.759005 3.005513 2.003371 2.226950 2.075671 1.961359 2.327257 2.416966 2.097459 2.657285 2.510165 2.598272 2.749988 2.903980 2.844869 2.990821 2.815425 2.720174 2.864975 2.902411 2.994336 3.001269 3.086321 2.993898 2.633816 2.915562 2.736124 2.557025 2.581203 2.589202 2.633224 2.626196 2.561954 2.586117 2.704796 2.710628 2.661571 2.702967 2.705786 2.703363 2.941591 2.733566 2.785701 5.067245 5.055536 5.383945 57.405887 57.405389 57.411847 57.413387 57.404235 57.404825 57.386030 57.385796 57.371477 57.370583 105.852185 105.847028 105.838963 6.136821803122D+02 PT2533.500S Tue Jun 6 11:12:39 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.215355 -0.149654 -0.147485 -0.374731 -0.338729 -0.355563 -0.353621 -0.530997 -0.533320 -0.688788 -0.695597 0.231052 0.224346 0.227941 0.211455 0.213977 0.214401 0.216293 0.197059 0.195043 0.197848 0.239878 0.235032 0.242284 0.242730 0.208773 0.220004 0.217227 0.214962 0.214750 0.218787 0.00000 -9.92263 -9.92258 -9.90017 -9.89998 -9.89841 -9.88929 -9.88482 -9.87935 -1.02862 -0.98448 -0.93656 -0.74160 -0.73378 -0.69178 -0.67541 -0.62553 -0.59013 -0.55430 -0.52537 -0.51854 -0.46580 -0.45290 -0.43969 -0.43522 -0.41916 -0.40485 -0.39889 -0.38762 -0.38352 -0.37560 -0.36610 -0.35561 -0.34211 -0.33713 -0.32686 -0.32127 -0.31470 -0.30424 -0.29789 -0.29513 -0.28668 -0.28574 -0.28265 -0.27669 -0.24972 -0.23073 -0.08076 -0.04590 0.05920 0.07848 0.08413 0.08888 0.09535 0.11309 0.11961 0.12421 0.13476 0.13934 0.14387 0.14739 0.14763 0.15834 0.16422 0.17272 0.17555 0.17968 0.18140 0.18295 0.19298 0.19662 0.19996 0.20498 0.21294 0.22527 0.23213 0.23461 0.24458 0.25284 0.26938 0.27176 0.27425 0.27652 0.28315 0.29314 0.30402 0.30695 0.31300 0.33031 0.33952 0.34839 0.35767 0.36838 0.37993 0.39323 0.41359 0.41798 0.42847 0.43644 0.45359 0.46501 0.47387 0.48160 0.50275 0.50520 0.52317 0.54518 0.55187 0.62002 0.66507 0.66818 0.69198 0.71772 0.73629 0.76953 0.84594 0.85569 0.86230 0.86748 0.88217 0.88908 0.90937 0.93384 0.95480 0.96614 0.97941 0.98062 1.01678 1.01923 1.03120 1.05345 1.08056 1.08666 1.09917 1.10231 1.11900 1.12093 1.13248 1.17359 1.18756 1.19845 1.23661 1.29486 1.32272 1.40493 1.43927 1.61660 1.65076 1.70838 22.37447 22.38741 22.51779 22.52338 22.59661 22.60041 22.64901 22.65129 22.66150 22.66379 41.48689 41.50468 41.53664 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 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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 C 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 H 1S 2S 15 H 1S 2S 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 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13242 0.85925 0.94972 0.90051 0.99138 1.23109 1.19355 0.16832 0.47922 0.40878 1.13256 0.85910 0.98288 0.85076 1.30466 1.00490 1.06093 0.42383 0.31722 0.23386 1.13256 0.85910 0.98374 0.84968 1.31556 0.99301 1.06090 0.42428 0.33993 0.20742 1.17430 0.81428 0.72467 0.62128 0.84848 0.91220 0.89567 0.07728 0.15901 0.11150 1.17429 0.81429 0.72482 0.61127 0.84208 0.92374 0.89457 0.03473 0.19560 0.12503 1.17430 0.81432 0.72483 0.60733 0.87608 0.88759 0.89118 0.09091 0.15318 0.14125 1.17430 0.81430 0.72403 0.60947 0.85323 0.91145 0.88641 0.04431 0.17861 0.14684 1.17425 0.81416 0.72613 0.66167 0.86895 0.92511 0.89164 0.07709 0.21458 0.16705 1.17424 0.81417 0.72716 0.64492 0.85557 0.92642 0.90593 0.06709 0.22003 0.16699 1.17426 0.81438 0.72482 0.68735 0.86883 0.91829 0.91355 0.13982 0.23131 0.21626 1.17426 0.81437 0.72474 0.68646 0.88011 0.91641 0.90447 0.16050 0.22585 0.20346 1.17475 0.81392 0.81118 0.27341 0.80876 0.74334 0.84616 0.04993 0.14130 0.07575 1.17474 0.81387 0.80957 0.27969 0.84318 0.71835 0.83816 0.05999 0.15423 0.06325 0.51057 0.27707 0.51334 0.28742 0.51149 0.27089 0.51187 0.27946 0.51289 0.24779 0.51406 0.29925 0.51395 0.29328 0.51385 0.29206 0.50503 0.23944 0.50516 0.25018 0.50550 0.24469 0.50442 0.24810 0.51090 0.28563 0.51105 0.26978 0.51035 0.27419 0.51054 0.27702 0.51047 0.27560 0.51119 0.27121 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.314240 -0.170700 -0.166196 -0.338671 -0.340422 -0.360957 -0.342947 -0.520623 -0.502511 -0.688872 -0.690616 0.261496 0.244959 0.212355 0.199243 0.217619 0.208661 0.239316 0.186693 0.192776 0.194094 0.255526 0.244656 0.249809 0.247488 0.203468 0.219164 0.215465 0.212440 0.213929 0.217599 0.00000 2.45595843e-01 1.40303939e-01 -1.47283980e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6242 0.3566 -3.7436 3.8120 -69.1870 -79.3085 -84.1829 -3.1563 1.1898 -0.6973 8.3725 -1.7491 -6.6234 -3.1563 1.1898 -0.6973 -5.1786 -85.0040 -11.4474 -4.4088 -24.4289 -13.9970 -10.2808 -30.1796 -3.7571 -4.3504 -6669.9921 -291.9112 -403.4862 148.2386 112.7556 165.8299 -28.5385 112.6120 -32.7214 -1157.5321 -1175.6667 -117.0442 -14.1989 35.2347 44.0462 0 -616.7577037 3.533E-9 1.567E-5 6.2247521,-1.3003871,-4.924365,-2.3466163,0.8846025,-0.5184088 C01 [X(C10H18O3)] 0.2455958 0.1403039 -1.4728398 @ -0.000067849 -0.000014072 0.000012928 -0.000014933 -0.000025046 0.000009912 0.000002234 -0.000019347 -0.000006418 -0.000046311 -0.000007689 0.000011329 0.000000895 -0.000009917 -0.000001197 0.000010396 0.000004102 -0.000005211 0.000003628 0.000005128 0.000008089 0.000053592 0.000001402 -0.000023261 -0.000003128 0.000015206 0.000010564 -0.000002328 -0.000003565 -0.000002310 -0.000002141 -0.000002135 -0.000001227 0.000064698 0.000053726 -0.000029348 0.000024111 0.000018193 0.000012346 0.000006228 0.000003829 -0.000007110 0.000004850 0.000008835 -0.000002820 -0.000002741 -0.000002958 0.000001420 0.000001489 -0.000001985 0.000002311 -0.000002426 -0.000006765 -0.000005384 -0.000000380 -0.000000671 0.000002753 -0.000000278 0.000003018 0.000002496 -0.000002187 0.000000031 -0.000001186 -0.000014062 0.000004071 -0.000001051 -0.000005071 -0.000000265 0.000008739 -0.000005397 -0.000003324 0.000002132 0.000001773 -0.000005582 -0.000007352 0.000000984 0.000001059 -0.000001794 -0.000003295 -0.000004173 0.000000362 -0.000000916 -0.000002381 -0.000005038 0.000001791 -0.000003197 0.000007831 -0.000001223 -0.000004601 0.000003580 -0.000002005 -0.000000925 0.000003914 168.10519999999997 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:31OO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s6;s7;s1s2s8;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000074959 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:31OO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s6;s7;s1s2s8;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8245.inp" -scrdir="/scratch/" chk=000074959-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074959 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000229 0.000066 0.102193 0.030970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.443435e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.6840152656 166 384 166 51 51 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:31OO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s6;s7;s1s2s8;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358236 0.000000 2.359334 2.976877 0.000000 3.809580 2.934349 5.319177 0.000000 3.802441 5.369163 2.923766 7.565836 0.000000 4.468235 3.315440 5.384154 1.546480 7.971965 0.000000 4.971935 6.691611 4.451748 8.778904 1.544969 9.326173 0.000000 2.413363 2.481582 4.271864 1.542606 6.206273 2.583697 7.351701 0.000000 2.414861 4.252480 2.477459 6.219245 1.541137 6.803299 2.560869 4.809844 0.000000 5.943890 4.494943 6.776043 2.566076 9.440508 1.543376 10.807781 3.953266 8.280976 0.000000 6.322012 7.884795 5.371810 10.114457 2.567543 10.532640 1.543845 8.722334 3.939783 12.002917 0.000000 1.447045 1.237637 2.948593 2.558657 5.057295 3.211707 6.307488 1.517644 3.755284 4.608673 7.609134 0.000000 1.448081 2.943863 1.237307 5.042742 2.553204 5.440152 3.921917 3.762822 1.515222 6.902652 5.120388 2.536614 0.000000 4.099445 2.743934 5.528355 1.107206 7.764358 2.177919 8.957668 2.176305 6.418802 2.796718 10.295250 2.741428 5.266569 0.000000 4.572657 3.995067 6.285878 1.108017 8.369587 2.179210 9.501636 2.164905 6.964981 2.788012 10.885433 3.483043 5.902531 1.779905 0.000000 4.144968 5.248999 2.805270 7.747019 1.106615 8.072798 2.184654 6.512319 2.175200 9.470997 2.801965 5.196744 2.776016 7.827961 8.640875 0.000000 4.069359 5.670169 2.911813 7.715614 1.107321 7.950371 2.183930 6.369450 2.176625 9.436475 2.801323 5.301359 2.801042 8.041261 8.513412 1.768862 0.000000 4.148497 2.690216 4.628791 2.177939 7.378543 1.106195 8.802476 2.824305 6.334820 2.178498 9.924008 2.888435 4.882818 2.522173 3.090635 7.362575 7.346735 0.000000 4.601341 3.949578 5.493373 2.180017 7.994806 1.109575 9.337785 2.806306 6.870808 2.181494 10.516501 3.587969 5.545613 3.092106 2.533164 8.204399 7.840796 1.779684 0.000000 5.054651 7.042427 4.905459 8.820305 2.182241 9.426224 1.109355 7.326265 2.790216 10.941173 2.181162 6.472434 4.214431 9.097102 9.442336 3.098898 2.541704 9.012473 9.342755 0.000000 5.115923 6.706455 4.842120 8.848005 2.180859 9.530057 1.109386 7.451429 2.788783 10.971029 2.180664 6.386651 4.197412 8.908481 9.558084 2.540820 3.097678 9.025257 9.651056 1.775931 0.000000 2.623604 3.124326 4.828220 2.202502 6.316198 3.537106 7.280123 1.108569 4.818062 4.756829 8.735846 2.123735 4.069135 2.598309 2.438893 6.709200 6.602998 3.875862 3.764699 7.169673 7.268283 0.000000 2.582615 3.206686 4.300432 2.202272 6.154965 2.791713 7.300383 1.107436 4.836381 4.240980 8.627815 2.136010 3.824379 3.105028 2.593573 6.585159 6.144157 3.089600 2.559549 7.164422 7.547600 1.764080 0.000000 2.542498 4.750854 3.203136 6.237036 2.202316 6.900263 2.827820 4.730348 1.107309 8.414601 4.266764 3.987740 2.137160 6.572442 6.843363 3.107262 2.555197 6.585731 6.838767 2.601672 3.147546 4.610239 4.588955 0.000000 2.685198 4.268567 3.129477 6.300378 2.196057 7.067079 2.808002 4.943602 1.109362 8.480076 4.249334 3.874177 2.127507 6.335362 7.023574 2.555669 3.105054 6.630966 7.276986 3.125033 2.577463 4.780042 5.184477 1.762940 0.000000 6.486575 5.274051 7.577622 2.831234 10.118502 2.200714 11.426692 4.267015 8.879919 1.106767 12.681348 5.207037 7.576966 3.160348 2.598592 10.236303 10.119116 3.107113 2.550834 11.473326 11.577265 4.905498 4.484578 8.899438 9.057837 0.000000 6.578283 5.102322 7.101346 3.530381 9.877491 2.200726 11.304103 4.776373 8.830918 1.105155 12.413334 5.294610 7.391745 3.812431 3.804095 9.865778 9.776764 2.527700 2.526417 11.466709 11.542855 5.675909 4.916655 8.999446 9.123254 1.787377 0.000000 6.167976 4.403477 6.965313 2.832993 9.629734 2.195922 10.985315 4.278313 8.464660 1.106144 12.184841 4.747056 7.097777 2.610617 3.153200 9.564576 9.731056 2.537251 3.106733 11.198717 11.053743 4.993556 4.804993 8.700432 8.541501 1.787349 1.785825 0.000000 6.527422 8.138543 5.412783 10.270950 2.834414 10.562846 2.198086 8.881186 4.265703 12.047063 1.106157 7.817372 5.292032 10.549799 11.038747 3.163483 2.615707 9.948254 10.445570 2.546514 3.107370 8.983992 8.661385 4.490385 4.814947 12.727967 12.381609 12.312666 0.000000 6.572442 7.844820 5.351566 10.291864 2.830607 10.652776 2.197337 8.982429 4.262337 12.070938 1.106009 7.743093 5.275330 10.383730 11.135591 2.612554 3.158406 9.956416 10.720367 3.107181 2.546478 9.060816 8.979765 4.827023 4.475124 12.818975 12.448999 12.176873 1.785276 0.000000 7.167477 8.810976 6.408690 10.975468 3.531998 11.476428 2.202642 9.549255 4.757384 12.956187 1.105240 8.491426 6.055979 11.145744 11.700615 3.818353 3.819080 10.909551 11.457642 2.528108 2.526062 9.468841 9.459568 4.955621 4.933265 13.598965 13.406127 13.131475 1.787097 1.787136 0.000000 C10H18O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,12,13,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:9.3,10.3,11.1,12.1/rA:31OO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s6;s7;s1s2s8;s1s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0259988 0.2109047 0.2046762 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= 6555 NPrTT= 32712 LenC2= 5575 LenP2D= 18081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.61D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.321602604283 -616.434324928932 -0.112722324649 -616.463990763544 -0.029665834613 -615.977998745209 0.485992018335 -616.735910767720 -0.757912022511 -616.753233561341 -0.017322793621 -616.757702236713 -0.004468675372 -616.757789681760 -0.000087445047 -616.757802788588 -0.000013106827 -616.757667442608 0.000135345979 -616.757665945932 0.000001496676 -616.757667712702 -0.000001766770 -616.757667685068 0.000000027635 -616.757667733331 -0.000000048263 -616.757667733745 -0.000000000414 -616.757667733749 -0.000000000004 -616.757667733754 -0.000000000005 -616.757667734 17 6.136822037269e+02 -2.986642597511e+03 9.825187107844e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408370. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.11D-15 1.04D-09 XBig12= 1.30D+02 3.43D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.11D-15 1.04D-09 XBig12= 8.51D+01 1.89D+00. 93 vectors produced by pass 2 Test12= 6.11D-15 1.04D-09 XBig12= 2.31D-01 4.71D-02. 92 vectors produced by pass 3 Test12= 6.11D-15 1.04D-09 XBig12= 9.62D-05 7.47D-04. 42 vectors produced by pass 4 Test12= 6.11D-15 1.04D-09 XBig12= 7.23D-09 6.71D-06. 4 vectors produced by pass 5 Test12= 6.11D-15 1.04D-09 XBig12= 2.54D-13 3.74D-08. 1 vectors produced by pass 6 Test12= 6.11D-15 1.04D-09 XBig12= 1.50D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 418 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.978 0.609 107.368 2.450 -2.266 92.256 188.307 -1.234 204.988 8.025 -14.475 162.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1079.600S Tue Jun 6 11:18:09 2017 -18.81656 -18.77961 -18.77948 -10.04520 -10.04511 -9.92263 -9.92258 -9.90017 -9.89999 -9.89841 -9.88930 -9.88482 -9.87935 -1.02862 -0.98448 -0.93656 -0.74160 -0.73378 -0.69178 -0.67541 -0.62553 -0.59013 -0.55430 -0.52537 -0.51854 -0.46580 -0.45290 -0.43969 -0.43522 -0.41916 -0.40485 -0.39889 -0.38762 -0.38352 -0.37560 -0.36610 -0.35561 -0.34211 -0.33714 -0.32686 -0.32127 -0.31470 -0.30423 -0.29789 -0.29513 -0.28668 -0.28574 -0.28266 -0.27670 -0.24972 -0.23072 -0.08076 -0.04590 0.05920 0.07847 0.08412 0.08888 0.09535 0.11309 0.11960 0.12421 0.13475 0.13933 0.14387 0.14739 0.14763 0.15834 0.16422 0.17272 0.17555 0.17968 0.18139 0.18295 0.19297 0.19661 0.19995 0.20498 0.21295 0.22527 0.23214 0.23461 0.24457 0.25283 0.26937 0.27176 0.27425 0.27651 0.28314 0.29314 0.30400 0.30694 0.31300 0.33030 0.33953 0.34839 0.35767 0.36837 0.37992 0.39323 0.41359 0.41797 0.42846 0.43643 0.45359 0.46499 0.47387 0.48159 0.50274 0.50521 0.52317 0.54516 0.55187 0.62002 0.66505 0.66819 0.69197 0.71774 0.73627 0.76952 0.84591 0.85569 0.86230 0.86748 0.88214 0.88909 0.90937 0.93383 0.95480 0.96615 0.97942 0.98061 1.01678 1.01923 1.03120 1.05345 1.08056 1.08665 1.09916 1.10230 1.11900 1.12093 1.13247 1.17358 1.18755 1.19845 1.23661 1.29486 1.32273 1.40492 1.43928 1.61655 1.65076 1.70838 22.37448 22.38741 22.51779 22.52338 22.59662 22.60041 22.64901 22.65130 22.66150 22.66379 41.48689 41.50468 41.53664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.314225 -0.170703 -0.166156 -0.338713 -0.340360 -0.361007 -0.342912 -0.520580 -0.502508 -0.688838 -0.690637 0.261562 0.244814 0.212374 0.199272 0.217601 0.208643 0.239333 0.186720 0.192763 0.194079 0.255496 0.244648 0.249811 0.247485 0.203458 0.219151 0.215455 0.212436 0.213934 0.217605 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.314225 -0.170703 -0.166156 0.072933 0.085884 0.065046 0.043930 -0.020436 -0.005212 -0.050775 -0.046662 0.261562 0.244814 0.00000 -2.89906109e-01 1.39920183e+00 -4.55423077e-01 1.57978064e+02 6.09325397e-01 1.07368176e+02 2.45007138e+00 -2.26640305e+00 9.22555677e+01 -35.3202 -6.9820 -0.0009 -0.0007 0.0004 1.8536 14.3543 16.0971 30.7219 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.3701 14.9981 30.0937 53.6050 71.2016 75.7340 97.5223 101.8995 114.5577 162.3257 213.7635 227.6683 233.5643 240.1284 263.5772 293.9748 327.9563 442.1043 453.7122 505.5634 534.0551 603.5197 674.3737 720.8391 733.1079 774.3306 790.3449 817.0001 843.5146 888.9456 904.5003 918.5469 929.2242 975.5364 1016.4843 1034.2562 1066.4857 1076.9112 1082.4275 1100.2813 1106.0182 1118.1312 1132.5375 1203.6916 1205.2466 1239.9776 1258.4807 1270.9759 1287.6779 1292.5512 1307.7513 1329.4230 1339.8014 1360.5833 1361.4251 1390.0944 1391.3705 1430.8645 1432.6847 1459.9519 1465.3231 1474.1412 1474.5222 1477.9771 1478.4709 1485.6856 1486.7804 1659.6205 1723.0685 2963.2222 2972.0518 2973.9836 2975.6543 2980.8078 2983.2917 2991.7119 2993.8068 3006.7063 3026.2420 3029.1819 3038.3263 3052.0450 3058.2323 3073.1470 3073.5520 3075.5702 3075.7242 1.6848 4.5432 4.7176 3.7353 2.0659 4.2310 3.3368 2.9256 2.1896 4.5740 3.3085 1.4440 1.0989 1.7481 2.9191 4.2337 4.8791 3.3288 3.0681 2.9930 3.2336 3.9602 4.5778 1.1416 1.4117 1.9356 1.4663 2.6207 3.5993 1.6113 1.7911 1.3011 1.5249 5.3774 3.4363 2.8932 2.4192 2.1061 2.1974 1.7451 1.5553 2.4594 2.2669 1.4418 1.3548 1.3412 1.3748 1.1815 1.0603 1.1462 1.2651 1.5059 1.5947 1.6908 1.5489 1.2136 1.2164 1.0875 1.0814 1.0791 1.0702 1.0679 1.0552 1.0430 1.0431 1.0798 1.0764 10.4818 10.9177 1.0590 1.0526 1.0460 1.0363 1.0623 1.0614 1.0621 1.0600 1.0996 1.0957 1.0973 1.0975 1.1017 1.1025 1.1009 1.1009 1.0997 1.0995 0.0007 0.0006 0.0025 0.0063 0.0062 0.0143 0.0187 0.0179 0.0169 0.0710 0.0891 0.0441 0.0353 0.0594 0.1195 0.2156 0.3092 0.3833 0.3721 0.4507 0.5434 0.8499 1.2266 0.3495 0.4470 0.6838 0.5397 1.0306 1.5089 0.7502 0.8633 0.6468 0.7758 3.0152 2.0919 1.8234 1.6212 1.4391 1.5169 1.2447 1.1209 1.8116 1.7131 1.2308 1.1595 1.2150 1.2828 1.1245 1.0359 1.1283 1.2748 1.5680 1.6866 1.8441 1.6915 1.3817 1.3874 1.3118 1.3078 1.3551 1.3539 1.3673 1.3517 1.3424 1.3434 1.4043 1.4019 17.0100 19.0980 5.4787 5.4781 5.4508 5.4066 5.5611 5.5656 5.6009 5.5978 5.8570 5.9122 5.9321 5.9691 6.0461 6.0756 6.1261 6.1276 6.1286 6.1285 0.2160 0.5288 0.3171 0.3798 0.2677 1.5476 0.8382 1.7305 1.8610 1.8174 0.3460 1.0385 0.0351 2.6406 3.3468 3.3643 1.2303 1.9457 4.2431 0.4465 19.2356 0.1347 3.7317 6.5943 24.1854 7.9413 5.1012 52.4066 108.7126 115.4775 9.3487 7.9809 46.5723 1012.4978 1.3903 4.9044 0.4568 4.5534 7.8008 5.9497 0.3775 27.4097 3.3401 0.2880 0.4321 7.6127 36.5200 1.0525 0.3050 1.6852 3.5510 42.4134 18.2591 3.0960 0.6895 10.9093 14.1162 25.2843 36.9367 6.9305 0.9161 4.6857 3.7229 12.9570 11.7955 15.2220 18.8589 93.8918 213.9387 32.2516 33.7417 23.3560 34.2030 7.1637 49.4816 15.4306 37.3369 10.1662 1.9172 0.7301 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