Gaussian 09 GINC-KIMIK2028 CBGUSER 000000719 EM64L-G09RevD.01 13-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 247.03256099999993 0 1 AuxInfo=1/0/N:15,16,14,12,11,13,7,4,3,5,8,9,10,6,2,1/E:(11,12)/CRV:13.1,16.4/rA:29P4OOOOOOOOO1CCCCCCHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s1;s3;s4s11;s2s5s11;s2s12;s6s14;s7s13;s11;s12;s14;s15;s15;s16;s16;s3;s4;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30830.inp" -scrdir="/scratch/" chk=000000719.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000719 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 31 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 11 11 11 12 12 13 14 14 15 15 16 16 6 8 9 10 13 14 11 24 12 25 13 26 15 16 27 28 29 12 13 17 14 18 16 15 19 20 21 22 23 1.6186 1.6172 1.6172 1.5007 1.4399 1.44 1.4222 0.9724 1.4213 0.9722 1.4304 0.9713 1.4182 1.4171 0.9726 0.9809 0.9809 1.5179 1.5338 1.0955 1.5266 1.095 1.5235 1.5178 1.0976 1.0953 1.0956 1.0946 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 9 13 11 12 13 1 16 1 1 3 3 3 12 12 13 4 4 4 11 11 14 2 2 2 5 5 11 2 2 2 12 12 15 6 6 6 14 14 20 7 7 7 13 13 22 1 1 1 1 1 1 2 3 4 5 6 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 10 9 10 10 14 24 25 26 15 27 28 29 12 13 17 13 17 17 11 14 18 14 18 18 5 11 16 11 16 16 12 15 19 15 19 19 14 20 21 20 21 21 13 22 23 22 23 23 103.7397 102.8736 114.9989 103.2932 115.3102 114.9864 109.3038 107.497 107.5451 108.9829 118.4479 107.5904 118.9449 118.9376 108.122 111.947 108.9574 102.1343 113.1611 112.3612 109.1016 112.0454 108.5279 101.761 113.5194 111.8065 109.6448 106.0661 108.9251 107.846 109.2843 114.959 106.6614 109.156 106.6067 115.917 108.6732 109.4126 108.8218 112.049 108.6283 110.924 109.9844 106.382 108.7128 109.429 108.2394 112.1845 110.8724 107.3194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 8 9 10 6 9 10 6 8 10 14 14 14 13 13 13 24 24 24 25 25 25 26 26 26 1 1 1 27 27 27 3 3 3 13 13 13 17 17 17 3 3 3 12 12 12 17 17 17 4 4 4 11 11 11 18 18 18 2 2 2 5 5 5 11 11 11 2 2 2 12 12 12 19 19 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 8 8 8 9 9 9 13 13 13 14 14 14 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 15 15 28 28 28 29 29 29 5 11 16 12 15 19 12 13 17 11 14 18 2 11 16 14 20 21 13 22 23 4 14 18 4 14 18 4 14 18 2 5 16 2 5 16 2 5 16 2 15 19 2 15 19 2 15 19 7 22 23 7 22 23 7 22 23 6 20 21 6 20 21 6 20 21 53.154 -54.2251 179.9965 175.4214 -77.514 48.7747 -173.8353 78.4462 -48.0488 104.0971 -12.098 -136.3586 -11.848 -137.7873 104.1286 65.7111 177.4471 -57.6559 175.8588 -72.2429 51.7021 -82.5091 32.5548 158.1671 -150.0035 -26.97 90.2654 57.9976 -179.1678 -62.5131 -159.9556 81.5004 -38.793 81.8406 -36.7033 -156.9968 -39.1723 -157.7162 81.9904 -84.4509 158.1454 35.9684 30.9941 -86.4096 151.4134 152.5593 35.1556 -87.0214 -85.5991 36.1535 159.8156 30.8203 152.5729 -83.765 152.3092 -85.9381 37.724 178.3561 57.1976 -62.7737 -61.8758 176.9657 56.9944 59.5217 -61.6368 178.3919 179.9493 56.2434 -61.1658 59.534 -64.1719 178.4189 -63.7421 172.552 55.1428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40277 LenC2= 7076 LenP2D= 23064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.95D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00260 0.00628 0.00710 0.00932 0.01189 0.01473 0.01569 0.02077 0.02291 0.02455 0.03532 0.03819 0.04003 0.04307 0.05037 0.05581 0.05598 0.05769 0.05844 0.06172 0.06452 0.06905 0.07320 0.08140 0.08726 0.09272 0.10618 0.10964 0.11231 0.11547 0.12200 0.12629 0.13517 0.13960 0.14403 0.14514 0.15337 0.15599 0.16121 0.16702 0.17621 0.18369 0.18734 0.19861 0.20077 0.21969 0.22884 0.23603 0.24580 0.26055 0.26496 0.29571 0.30215 0.32084 0.33102 0.33984 0.34110 0.34181 0.34236 0.34275 0.34360 0.34614 0.36301 0.37987 0.38981 0.40289 0.41607 0.43713 0.44864 0.45872 0.47734 0.50583 0.51222 0.51328 0.51572 0.52705 0.53738 0.54292 0.67716 1.20232 RFO step: Lambda=-8.40396944D-07. 1 2 3 0.00158942 0.00000157 0.00000000 0.00000119 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.20303 3.27772 3.26733 2.97965 2.81795 2.81573 2.74955 1.88204 2.77759 1.89917 2.72990 1.89434 2.84360 2.79057 1.87311 1.86848 1.87365 2.90751 2.95681 2.08857 2.92767 2.08468 2.89076 2.88972 2.08945 2.08510 2.08014 2.07538 2.08808 1.72627 1.88784 2.00661 1.69203 2.07054 2.03375 1.89701 1.85491 1.92487 1.86087 2.13944 1.88538 2.02696 2.00393 1.90017 1.96656 1.95728 1.77341 1.93198 1.92606 1.82760 1.95653 1.95790 1.77809 1.96542 1.96619 1.94282 1.83310 1.88321 1.92780 1.88062 1.99655 1.83909 1.84282 1.90451 2.02814 1.90628 1.93645 1.87018 1.94479 1.85515 1.93562 1.93555 1.92059 1.92096 1.84436 1.94716 1.91725 1.91264 1.92051 0.96069 -0.79136 -3.09809 -3.01963 -1.10510 1.08332 -1.71832 2.78847 0.57373 1.86863 -0.21790 -2.35451 -0.23921 -2.39491 1.80586 -3.10416 -1.15081 1.03506 3.01983 -1.34957 0.88296 -1.22517 0.80413 2.99641 -2.25292 -0.13262 1.95977 1.13606 -3.07801 -0.99106 -2.88255 1.36000 -0.75059 1.32217 -0.71846 -2.82905 -0.72346 -2.76409 1.40851 -1.44304 2.74363 0.61840 0.58747 -1.50905 2.64892 2.63739 0.54087 -1.58435 -1.34098 0.69196 2.89833 0.60402 2.63697 -1.43984 2.71408 -1.53616 0.67021 2.78431 0.76054 -1.35137 -1.39929 2.86013 0.74821 0.75159 -1.27218 2.89909 -3.09346 1.06368 -1.07580 1.15887 -0.96719 -3.10666 -1.03231 3.12482 0.98535 -0.00010 0.00014 0.00014 0.00001 -0.00002 0.00007 -0.00004 0.00013 0.00005 0.00006 -0.00005 -0.00001 -0.00010 -0.00006 -0.00003 0.00003 0.00005 -0.00010 0.00008 0.00001 0.00010 0.00002 -0.00004 -0.00006 0.00000 0.00002 0.00001 -0.00004 0.00002 -0.00003 0.00008 0.00008 -0.00006 -0.00001 -0.00007 -0.00003 0.00008 0.00004 -0.00005 -0.00018 -0.00005 0.00003 -0.00013 -0.00010 0.00005 0.00000 0.00003 0.00005 -0.00002 -0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00005 0.00002 0.00001 -0.00001 0.00005 -0.00006 -0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00003 0.00003 -0.00006 0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00009 -0.00003 0.00009 0.00005 -0.00003 0.00002 -0.00006 0.00000 -0.00005 0.00002 0.00008 -0.00006 -0.00001 0.00003 0.00012 0.00009 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00006 -0.00002 0.00004 0.00001 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00005 0.00007 0.00005 0.00001 0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00009 0.00003 0.00008 0.00001 -0.00005 0.00000 0.00007 0.00001 0.00006 0.00002 0.00001 0.00004 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-0.00017 -0.00031 -0.00053 0.00112 0.00117 0.00133 0.00019 0.00022 0.00013 -0.00065 -0.00071 -0.00066 0.00213 0.00204 0.00228 -0.00001 -0.00018 -0.00019 0.00026 0.00009 0.00009 0.00024 0.00007 0.00006 -0.00008 0.00005 0.00015 -0.00035 -0.00023 -0.00012 -0.00001 0.00012 0.00023 0.00006 0.00007 0.00006 0.00020 0.00022 0.00021 0.00002 0.00003 0.00002 0.00033 0.00046 0.00025 0.00015 0.00028 0.00007 0.00017 0.00030 0.00009 0.00027 0.00015 0.00046 0.00026 0.00013 0.00045 0.00033 0.00020 0.00052 -0.00023 0.00027 0.00018 -0.00008 -0.00038 0.00015 0.00002 0.00005 0.00004 0.00005 0.00008 -0.00003 -0.00022 -0.00027 0.00001 0.00003 0.00005 -0.00030 0.00012 -0.00004 0.00020 0.00000 -0.00008 -0.00015 -0.00003 0.00001 0.00002 -0.00008 0.00006 0.00012 0.00058 0.00021 -0.00048 0.00005 -0.00046 -0.00019 0.00040 0.00010 0.00004 -0.00026 -0.00029 -0.00002 -0.00072 -0.00057 0.00052 -0.00027 -0.00003 0.00029 0.00008 -0.00005 0.00018 -0.00010 -0.00008 -0.00022 0.00025 0.00019 0.00020 0.00004 0.00000 -0.00040 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0.00149 0.00120 0.00076 0.00065 0.00104 0.00073 0.00062 0.00101 0.00056 0.00045 0.00084 3.20319 3.27805 3.26761 2.97950 2.81735 2.81602 2.74950 1.88220 2.77769 1.89910 2.73009 1.89417 2.84314 2.79041 1.87307 1.86857 1.87377 2.90730 2.95696 2.08856 2.92775 2.08470 2.89091 2.88959 2.08944 2.08513 2.08017 2.07534 2.08807 1.72583 1.88828 2.00764 1.69232 2.07044 2.03256 1.89683 1.85521 1.92481 1.86092 2.13866 1.88526 2.02691 2.00256 1.89940 1.96687 1.95715 1.77345 1.93258 1.92601 1.82766 1.95686 1.95768 1.77794 1.96504 1.96654 1.94281 1.83336 1.88344 1.92792 1.88012 1.99648 1.83916 1.84262 1.90435 2.02830 1.90617 1.93668 1.86989 1.94506 1.85553 1.93556 1.93554 1.92033 1.92071 1.84402 1.94757 1.91733 1.91246 1.92080 0.95887 -0.79342 -3.09978 -3.02053 -1.10559 1.08149 -1.71790 2.78918 0.57500 1.86938 -0.21745 -2.35425 -0.23963 -2.39544 1.80526 -3.10499 -1.15187 1.03408 3.02252 -1.34688 0.88621 -1.22520 0.80449 2.99642 -2.25375 -0.13355 1.95890 1.13586 -3.07844 -0.99113 -2.88204 1.36020 -0.75053 1.32263 -0.71832 -2.82905 -0.72322 -2.76417 1.40828 -1.44254 2.74391 0.61932 0.58724 -1.50949 2.64910 2.63786 0.54113 -1.58347 -1.34089 0.69194 2.89864 0.60424 2.63706 -1.43942 2.71392 -1.53645 0.67026 2.78572 0.76247 -1.34974 -1.39804 2.86189 0.74968 0.75255 -1.27070 2.90028 -3.09270 1.06432 -1.07476 1.15960 -0.96657 -3.10565 -1.03174 3.12527 0.98619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000050 0.007833 0.001589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.296161e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 11 11 11 12 12 13 14 14 15 15 16 16 6 8 9 10 13 14 11 24 12 25 13 26 15 16 27 28 29 12 13 17 14 18 16 15 19 20 21 22 23 1.695 1.7345 1.729 1.5768 1.4912 1.49 1.455 0.9959 1.4698 1.005 1.4446 1.0024 1.5048 1.4767 0.9912 0.9888 0.9915 1.5386 1.5647 1.1052 1.5493 1.1032 1.5297 1.5292 1.1057 1.1034 1.1008 1.0982 1.105 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 8 8 9 13 11 12 13 1 16 1 1 3 3 3 12 12 13 4 4 4 11 11 14 2 2 2 5 5 11 2 2 2 12 12 15 6 6 6 14 14 20 7 7 7 13 13 22 1 1 1 1 1 1 2 3 4 5 6 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 10 9 10 10 14 24 25 26 15 27 28 29 12 13 17 13 17 17 11 14 18 14 18 18 5 11 16 11 16 16 12 15 19 15 19 19 14 20 21 20 21 21 13 22 23 22 23 23 98.908 108.1655 114.9701 96.9463 118.6334 116.5253 108.6904 106.2786 110.2867 106.6202 122.5808 108.0243 116.1365 114.8165 108.8717 112.6754 112.1439 101.6088 110.6941 110.3549 104.714 112.1011 112.1796 101.8768 112.6105 112.6544 111.3151 105.0287 107.9002 110.4547 107.7518 114.3938 105.372 105.5858 109.1207 116.2041 109.2219 110.9505 107.1537 111.428 106.2923 110.9031 110.899 110.0418 110.0629 105.6743 111.5641 109.8506 109.586 110.0369 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 8 9 10 6 9 10 6 8 10 14 14 14 13 13 13 24 24 24 25 25 25 26 26 26 1 1 1 27 27 27 3 3 3 13 13 13 17 17 17 3 3 3 12 12 12 17 17 17 4 4 4 11 11 11 18 18 18 2 2 2 5 5 5 11 11 11 2 2 2 12 12 12 19 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 6 6 8 8 8 9 9 9 13 13 13 14 14 14 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 15 28 28 28 29 29 29 5 11 16 12 15 19 12 13 17 11 14 18 2 11 16 14 20 21 13 22 23 4 14 18 4 14 18 4 14 18 2 5 16 2 5 16 2 5 16 2 15 19 2 15 19 2 15 19 7 22 23 7 22 23 7 22 23 6 20 21 6 20 21 6 20 55.0437 -45.3415 -177.5072 -173.0119 -63.3178 62.0695 -98.4525 159.7677 32.8726 107.0646 -12.4848 -134.9037 -13.7057 -137.2183 103.468 -177.855 -65.9364 59.3048 173.0238 -77.3246 50.5901 -70.1973 46.0731 171.6816 -129.0826 -7.5983 112.2868 65.0916 -176.3568 -56.7836 -165.1581 77.9224 -43.0054 75.7548 -41.1647 -162.0925 -41.4512 -158.3706 80.7015 -82.6801 157.1982 35.4319 33.6598 -86.4619 151.7718 151.1115 30.9897 -90.7765 -76.8326 39.6463 166.0623 34.6081 151.087 -82.497 155.5053 -88.0157 38.4002 159.5295 43.576 -77.4279 -80.1731 163.8734 42.8695 43.0627 -72.8908 166.1053 -177.2419 60.9441 -61.6388 66.3983 -55.4157 -177.9985 -59.147 179.039 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.03256099999993 AuxInfo=1/0/N:15,16,14,12,11,13,7,4,3,5,8,9,10,6,2,1/E:(11,12)/CRV:13.1,16.4/rA:29P4OOOOOOOOO1CCCCCCHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s1;s3;s4s11;s2s5s11;s2s12;s6s14;s7s13;s11;s12;s14;s15;s15;s16;s16;s3;s4;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.963751 0.000000 6.385105 3.061345 0.000000 3.912615 3.078208 3.595045 0.000000 6.081136 2.346075 3.632717 2.904803 0.000000 1.618568 3.646404 4.930556 3.178711 5.121720 0.000000 8.252504 3.645590 3.157299 4.964457 2.814492 6.953879 0.000000 1.617153 4.932057 6.413196 3.227898 5.406461 2.545252 7.876986 0.000000 1.617160 5.280658 7.293098 4.978014 6.566658 2.530085 8.810953 2.536342 0.000000 1.500713 6.224802 7.174226 4.880155 7.350983 2.631522 9.381370 2.634844 2.630134 0.000000 5.675553 2.376533 1.422229 2.395055 2.396494 4.388770 2.955410 5.412803 6.564585 6.624260 0.000000 4.200783 2.380087 2.381147 1.421308 3.008780 2.966706 4.384267 4.043406 5.217210 5.107478 1.517939 0.000000 5.889570 1.439852 2.450654 2.965758 1.430412 4.629435 2.390564 5.582795 6.424921 7.080032 1.533758 2.373883 0.000000 3.847973 1.440014 2.936535 2.445305 3.209090 2.388272 4.615905 4.044054 4.457510 4.960166 2.362071 1.526620 2.348969 0.000000 2.611127 2.410738 4.433245 2.848186 4.009925 1.418203 5.921826 2.974259 2.964441 3.920721 3.730985 2.580627 3.551877 1.517773 0.000000 7.271736 2.411903 2.834253 4.465722 2.409703 5.919697 1.417140 7.064143 7.683361 8.459671 2.577911 3.733449 1.523533 3.545000 4.794039 0.000000 6.268422 3.308558 2.057927 2.558878 2.516238 5.146000 2.972292 5.777536 7.259428 7.158400 1.095466 2.193682 2.197928 3.337870 4.570651 3.084563 0.000000 4.182853 3.305364 2.542940 2.051399 4.065845 2.966694 5.134072 4.245263 5.408058 4.786311 2.197668 1.094998 3.348780 2.184385 3.073054 4.565514 2.726278 0.000000 4.274681 2.044973 2.799632 3.347208 4.066925 2.668389 4.907401 4.799110 4.864126 5.192520 2.781902 2.146710 2.936388 1.097633 2.148454 3.798045 3.839425 2.379678 0.000000 2.691239 2.649880 4.933843 2.637718 3.653876 2.092207 5.977813 2.481848 2.915047 4.146328 3.955305 2.888728 3.605979 2.165826 1.095328 4.938589 4.622413 3.568014 3.064123 0.000000 3.092640 2.674250 5.021217 3.901603 4.579750 2.050457 6.317928 3.709289 2.904939 4.377935 4.471942 3.510402 4.038975 2.154227 1.095630 5.048528 5.400623 3.993980 2.451059 1.754163 0.000000 7.453511 2.676750 2.606089 4.961047 3.374549 5.975782 2.058713 7.472099 7.865187 8.555770 2.880792 3.957799 2.185992 3.615117 4.948538 1.094563 3.562749 4.610171 3.539380 5.315842 5.093562 0.000000 7.620932 2.701092 3.891840 5.079847 2.656979 6.346946 2.044664 7.384800 7.819181 8.910314 3.519479 4.496074 2.170492 4.059209 5.081097 1.095640 4.014515 5.414652 4.376200 5.112290 5.165460 1.764234 0.000000 6.455506 3.846889 0.972409 3.721097 4.318144 5.067875 3.932886 6.506376 7.532071 7.064169 1.949339 2.573409 3.279354 3.425002 4.829004 3.776482 2.278646 2.344709 3.235457 5.360766 5.514532 3.553881 4.845390 0.000000 3.068921 3.607307 4.286844 0.972235 3.757283 2.604273 5.896173 2.371050 4.272765 3.963742 3.233916 1.948971 3.788466 2.700679 2.640033 5.300204 3.472770 2.235531 3.537652 2.425819 3.729312 5.721520 5.869321 4.317842 0.000000 5.547082 2.707883 3.768669 2.143739 0.971344 4.739619 3.540608 4.717930 6.185035 6.755592 2.372140 2.638942 1.973197 3.153324 3.802652 3.228671 2.316705 3.649601 4.118638 3.341497 4.554530 4.102082 3.599298 4.276510 2.993151 0.000000 8.269390 3.852385 3.742901 4.832054 2.406612 7.103679 0.972610 7.711873 8.813157 9.446351 3.189342 4.532624 2.522537 4.860381 6.034411 1.946110 2.995794 5.374223 5.341735 5.913632 6.490826 2.853984 2.295808 4.460959 5.784644 3.113224 0.000000 2.261102 5.842754 7.312869 3.979603 6.120439 3.468586 8.683032 0.980852 2.949465 2.917897 6.266461 4.932861 6.435196 5.011562 3.927509 7.924743 6.534993 5.108598 5.779633 3.349707 4.594945 8.386596 8.213872 7.371933 3.130683 5.380660 8.448908 0.000000 2.261044 6.202632 8.247181 5.759941 7.367520 3.454563 9.708102 2.956675 0.980869 2.907795 7.478024 6.119437 7.324718 5.419395 3.921325 8.594632 8.125473 6.294107 5.844626 3.752458 3.837382 8.811496 8.689485 8.466748 5.005055 6.949968 9.664482 3.058972 0.000000 1.2678253 0.2163495 0.2128572 -18.77603 -18.77353 -18.76514 -18.75996 -18.74259 -10.00608 -9.97301 -9.97160 -9.96690 -9.96363 -9.93085 -6.53673 -4.75233 -4.75225 -4.75209 -1.07658 -1.01359 -1.00701 -0.99746 -0.97397 -0.96405 -0.94024 -0.93678 -0.92639 -0.73820 -0.71862 -0.67589 -0.63570 -0.60606 -0.57732 -0.57137 -0.54735 -0.52639 -0.50286 -0.50036 -0.47141 -0.46268 -0.45107 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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0.89246 1.22290 1.23846 1.01420 0.43173 0.45804 0.24375 1.13223 0.85952 0.92491 0.94832 1.03748 1.19535 1.25181 0.26256 0.43063 0.47047 1.13226 0.85957 0.94296 0.88955 1.17888 1.27040 1.02421 0.42396 0.47286 0.22300 1.13213 0.85973 0.91763 0.93603 1.17147 1.31671 1.03205 0.48534 0.56584 0.29410 1.13216 0.85968 0.92262 0.93687 1.12170 1.11732 1.27472 0.37368 0.39828 0.54239 1.13259 0.85910 0.96260 0.97966 1.08564 1.09773 1.19416 0.39872 0.39179 0.47630 1.17433 0.81398 0.74352 0.57491 0.87557 0.88174 0.84100 0.06037 0.11751 0.16898 1.17436 0.81396 0.74672 0.55566 0.89657 0.94223 0.75517 0.09457 0.24940 0.05125 1.17454 0.81384 0.76945 0.40970 0.86448 0.85809 0.75025 0.06261 0.07496 0.02006 1.17435 0.81394 0.74579 0.52386 0.80962 0.81348 0.96687 -0.01425 0.02760 0.13638 1.17430 0.81412 0.74765 0.61941 0.78201 0.84373 1.00841 0.01978 0.11065 0.25622 1.17431 0.81416 0.74620 0.60935 0.77880 0.93659 0.91446 0.07060 0.17429 0.16293 0.51729 0.19780 0.52151 0.20582 0.51878 0.23606 0.51343 0.21828 0.51680 0.20825 0.51367 0.23728 0.51837 0.25743 0.49663 0.15311 0.48659 0.12093 0.48391 0.13969 0.49250 0.15727 0.46072 0.11584 0.46453 0.12140 4.9220 0.5409 3.3146 5.9586 -109.1222 -98.5711 -97.4463 19.0907 10.8520 -0.3312 -7.4090 3.1421 4.2669 19.0907 10.8520 -0.3312 69.3532 -26.1367 11.8704 -36.3214 112.5412 85.7334 -9.0179 2.6886 -4.8915 7.2295 -5299.6684 -532.8574 -456.3257 424.9601 172.2006 79.6142 17.4684 47.8285 8.4352 -915.0246 -798.2774 -194.9931 0.8940 18.9087 2.8388 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 0 247.03256099999993 AuxInfo=1/0/N:15,16,14,12,11,13,7,4,3,5,8,9,10,6,2,1/E:(11,12)/CRV:13.1,16.4/rA:29P4OOOOOOOOO1CCCCCCHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s1;s3;s4s11;s2s5s11;s2s12;s6s14;s7s13;s11;s12;s14;s15;s15;s16;s16;s3;s4;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.074778 0.000000 6.300763 3.113731 0.000000 3.885337 3.043618 3.657468 0.000000 6.184685 2.424176 3.728787 2.813875 0.000000 1.694971 3.725904 5.018168 3.430681 5.321647 0.000000 8.265340 3.721412 2.923015 4.924560 3.049565 7.031658 0.000000 1.734492 4.840299 5.826347 2.710404 5.263676 2.606121 7.547697 0.000000 1.728997 5.512438 7.408135 4.655401 6.489961 2.773024 8.938356 2.592927 0.000000 1.576764 6.402241 7.181721 5.124582 7.602632 2.759626 9.452824 2.848821 2.812586 0.000000 5.595308 2.425264 1.455000 2.382540 2.472834 4.504092 2.874434 4.855794 6.525994 6.683017 0.000000 4.071815 2.417478 2.435665 1.469839 3.084131 3.075593 4.351409 3.425042 5.113883 5.151081 1.538590 0.000000 5.934628 1.491197 2.514067 2.873383 1.444603 4.757310 2.463858 5.301815 6.489765 7.237861 1.564674 2.405064 0.000000 3.877424 1.490018 2.956424 2.504824 3.337229 2.441317 4.622470 3.806343 4.670520 5.063937 2.397626 1.549256 2.422367 0.000000 2.807869 2.404768 4.472151 2.928166 4.101218 1.504768 5.967459 3.122270 3.262846 4.162551 3.771397 2.613581 3.588512 1.529175 0.000000 7.341778 2.442534 2.880703 4.383267 2.403013 6.025888 1.476707 6.815329 7.864132 8.609849 2.601026 3.767303 1.529723 3.599989 4.817377 0.000000 6.113527 3.349182 2.133268 2.487588 2.554006 5.255404 2.953835 5.094795 7.039107 7.177582 1.105222 2.188745 2.207431 3.366792 4.596319 3.116853 0.000000 3.964408 3.372747 2.608275 2.145145 4.138267 3.077412 5.045258 3.432031 5.305781 4.739390 2.211187 1.103164 3.397635 2.221204 3.137110 4.624710 2.702542 0.000000 4.302385 2.126502 2.801306 3.433247 4.202376 2.686972 4.845337 4.522048 5.262065 5.240119 2.814092 2.179606 3.033686 1.105691 2.184046 3.882140 3.871402 2.434673 0.000000 2.853490 2.661316 4.954207 2.600378 3.730167 2.166780 6.089667 2.745482 2.912126 4.391447 3.963729 2.857327 3.626784 2.181704 1.103385 4.966452 4.599074 3.544053 3.103420 0.000000 3.425411 2.666026 5.061393 3.967771 4.663099 2.098897 6.366855 4.065382 3.556864 4.674651 4.517117 3.554963 4.079964 2.179671 1.100763 5.072347 5.433059 4.081619 2.513884 1.805994 0.000000 7.433417 2.555594 2.751228 4.893582 3.343748 5.960963 2.064731 7.136744 8.039359 8.604390 2.954373 3.988399 2.164984 3.563177 4.836235 1.098245 3.693548 4.705421 3.532928 5.211706 4.946646 0.000000 7.817765 2.831361 3.972380 4.948789 2.521015 6.550163 2.145005 7.298460 8.115027 9.181071 3.532471 4.551272 2.166619 4.217355 5.200784 1.104963 3.966454 5.505724 4.606095 5.211425 5.321702 1.805173 0.000000 7.244159 3.586090 0.995931 4.345814 3.842768 5.954914 2.211324 6.696563 8.281031 8.165916 1.980221 3.285770 2.708506 3.763066 5.286261 2.580580 2.364007 3.553424 3.638382 5.700922 5.809437 2.479850 3.673753 0.000000 3.040931 3.656971 4.425770 1.004997 3.700225 2.959051 5.910288 1.714381 3.853873 4.261499 3.281466 2.048117 3.773418 2.849719 2.807556 5.297688 3.427088 2.388208 3.733539 2.405330 3.890118 5.735142 5.829327 5.203446 0.000000 5.463345 2.667698 3.933207 2.000278 1.002441 4.813100 3.847565 4.387082 5.783960 6.877088 2.511556 2.684340 1.979942 3.172928 3.736106 3.262611 2.481964 3.701778 4.164354 3.214245 4.467114 4.103381 3.490470 4.238786 2.825489 0.000000 8.434318 4.080376 3.522374 4.851826 2.759772 7.347359 0.991206 7.541162 9.025986 9.677836 3.125051 4.569471 2.672071 5.009256 6.253233 2.017168 2.903580 5.324401 5.411586 6.205046 6.731338 2.884914 2.382700 2.900557 5.855126 3.541722 0.000000 2.344580 5.698066 6.662922 3.350229 5.849264 3.529847 8.266888 0.988759 2.832984 3.179901 5.625432 4.271831 6.065029 4.752874 4.035468 7.592621 5.724663 4.267868 5.502781 3.516716 4.933166 7.992104 8.030745 7.501099 2.364221 4.908348 8.170727 0.000000 2.326264 6.223136 8.171927 5.605116 7.370811 3.313248 9.756513 3.496807 0.991491 2.964141 7.374826 5.954966 7.306822 5.377011 3.914394 8.625957 7.946771 6.094280 5.847407 3.708119 3.987889 8.725141 8.853014 9.059170 4.812798 6.709848 9.890501 3.682748 0.000000 1.2183214 0.2148178 0.2118473 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 188 189 189 189 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40277 LenC2= 7072 LenP2D= 22960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.14D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 188 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1252.93290190813 -1252.83249153210 0.100410376027 -1253.27838986460 -0.445898332497 -1253.35522286558 -0.076833000984 -1253.48877792575 -0.133555060165 -1253.49235988425 -0.003581958507 -1253.49351638120 -0.001156496947 -1253.49357005870 -0.000053677503 -1253.49357201784 -0.000001959133 -1253.49367316361 -0.000101145778 -1253.49367321481 -0.000000051195 -1253.49367326907 -0.000000054261 -1253.49367335033 -0.000000081262 -1253.49367335786 -0.000000007525 -1253.49367335825 -0.000000000387 -1253.49367335826 -0.000000000018 -1253.49367335824 0.000000000025 -1253.49367336 17 1.250351526852e+03 -5.855261586713e+03 1.902367639582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93646514e+00 2.12811820e-01 1.30404746e+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 15 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006903141 -0.004875168 -0.017359072 0.001179586 0.021268023 -0.008873048 -0.012724793 0.006397894 -0.026342106 -0.005775974 0.005922440 0.028045726 -0.023611411 0.016477913 0.004345500 -0.010595792 -0.025937043 -0.011010458 -0.026586140 -0.021244165 -0.001119157 -0.026659645 0.003367005 0.056278425 0.011010192 0.054193274 -0.017327452 0.056188386 -0.061069858 -0.010047735 -0.000912555 -0.009256044 0.010142061 0.007696668 -0.006677978 -0.009317199 -0.009956829 -0.001905908 -0.005491960 0.011865891 -0.008507820 -0.019692659 -0.030740580 0.032600191 -0.004212365 0.007351212 0.013020922 -0.003514964 0.000322313 0.002419394 0.009642702 -0.001050005 -0.007226230 -0.007257423 0.003013875 -0.005054750 -0.006410943 -0.002741533 0.000942536 0.007943088 -0.001649669 0.003173931 -0.005120184 0.001794560 -0.006986523 0.000055282 0.008329252 0.011455963 -0.001749879 0.000014249 -0.015942547 -0.002193286 0.017974302 0.002818725 0.009566857 0.017282887 -0.006879783 0.012706257 0.000259858 0.005379746 0.016194328 -0.001548732 -0.001549629 0.005771921 0.003367285 0.003675491 -0.003652257 0.061069858 0.017081496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1253.55616748143 -1253.55619379601 -0.000026314585 -1253.55619118143 0.000002614588 -1253.55619444603 -0.000003264606 -1253.55619452568 -0.000000079644 -1253.55619456186 -0.000000036189 -1253.55619456539 -0.000000003527 -1253.55619456553 -0.000000000141 -1253.55619456555 -0.000000000020 -1253.55619456557 -0.000000000020 -1253.55619457 10 1.248587562406e+03 -5.805838934465e+03 1.879079719497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.564878 -18.846172 -18.835504 -18.831556 -18.788266 -18.775765 -18.774333 -18.772059 -18.764819 -18.763034 -10.005463 -9.981714 -9.969019 -9.966351 -9.962113 -9.949212 -6.533042 -4.749612 -4.749380 -4.748711 -1.031041 -0.982955 -0.978568 -0.971588 -0.941539 -0.936776 -0.930580 -0.922487 -0.913650 -0.725749 -0.705019 -0.670790 -0.628225 -0.597336 -0.546985 -0.540680 -0.535266 -0.511022 -0.500957 -0.488445 -0.460071 -0.451705 -0.441410 -0.438144 -0.423507 -0.414703 -0.400250 -0.393669 -0.374690 -0.368627 -0.363892 -0.357381 -0.342799 -0.336179 -0.327858 -0.316460 -0.310144 -0.304969 -0.296186 -0.292176 -0.288139 -0.279743 -0.276922 -0.251507 -0.244660 -0.236005 -0.223540 -0.213750 -0.102251 -0.031993 -0.019135 0.015520 0.021025 0.034906 0.039713 0.048020 0.062681 0.085733 0.099089 0.100177 0.109741 0.113021 0.126327 0.131619 0.133966 0.136146 0.147027 0.158197 0.165144 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51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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18 19 20 21 22 23 24 25 26 27 28 29 P O O O O O O O O O C C C C C C H H H H H H H H H H H H H 1.412930 -0.274199 -0.452985 -0.524728 -0.433929 -0.515492 -0.460975 -0.764896 -0.664312 -0.559551 -0.218328 -0.179746 0.217422 0.005083 -0.359944 -0.422762 0.267067 0.273326 0.256625 0.259506 0.259596 0.250727 0.244496 0.383552 0.430556 0.379253 0.361579 0.425784 0.404344 0.00000 1.08917182e+00 8.66316073e-01 8.97564288e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7684 2.2020 2.2814 4.2092 -97.8784 -107.9498 -96.8160 14.5101 4.5975 -7.7489 3.0030 -7.0684 4.0654 14.5101 4.5975 -7.7489 -63.0757 14.9852 15.1631 -25.1471 85.4948 47.2757 -13.6449 3.6960 -3.6314 -14.2035 -5172.3930 -636.4533 -484.5206 379.3109 -6.2558 14.3605 -26.2996 63.9241 -10.5698 -942.0306 -830.3328 -201.4902 -117.6017 -18.5512 0.9368 0 -1253.5561946 2.955E-9 8.353E-5 2.2326783,-5.2551679,3.0224896,10.787934,3.4181279,-5.7611314 C01 [X(C6H13O9P1)] 1.0891718 0.8663161 0.8975643 @ 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-0.000027831 0.000005668 0.000021017 0.000030094 -0.000011765 -0.000011050 -0.000112274 247.03256099999993 AuxInfo=1/0/N:15,16,14,12,11,13,7,4,3,5,8,9,10,6,2,1/E:(11,12)/CRV:13.1,16.4/rA:29P4OOOOOOOOO1CCCCCCHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s1;s3;s4s11;s2s5s11;s2s12;s6s14;s7s13;s11;s12;s14;s15;s15;s16;s16;s3;s4;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000000719 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C6H13O9P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.03256099999993 0 1 AuxInfo=1/0/N:15,16,14,12,11,13,7,4,3,5,8,9,10,6,2,1/E:(11,12)/CRV:13.1,16.4/rA:29P4OOOOOOOOO1CCCCCCHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s1;s3;s4s11;s2s5s11;s2s12;s6s14;s7s13;s11;s12;s14;s15;s15;s16;s16;s3;s4;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32233.inp" -scrdir="/scratch/" chk=000000719-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 000000719 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 31 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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| 0.000421 0.000116 0.042730 0.011494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.339604e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.6154888028 194 448 194 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03256099999993 AuxInfo=1/0/N:15,16,14,12,11,13,7,4,3,5,8,9,10,6,2,1/E:(11,12)/CRV:13.1,16.4/rA:29P4OOOOOOOOO1CCCCCCHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s1;s3;s4s11;s2s5s11;s2s12;s6s14;s7s13;s11;s12;s14;s15;s15;s16;s16;s3;s4;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.074779 0.000000 6.300763 3.113731 0.000000 3.885337 3.043618 3.657467 0.000000 6.184685 2.424176 3.728786 2.813875 0.000000 1.694971 3.725905 5.018169 3.430680 5.321646 0.000000 8.265340 3.721412 2.923015 4.924559 3.049565 7.031658 0.000000 1.734492 4.840299 5.826347 2.710404 5.263675 2.606121 7.547697 0.000000 1.728997 5.512439 7.408135 4.655401 6.489961 2.773024 8.938356 2.592927 0.000000 1.576764 6.402242 7.181721 5.124582 7.602632 2.759626 9.452824 2.848821 2.812586 0.000000 5.595308 2.425264 1.454999 2.382540 2.472834 4.504092 2.874434 4.855793 6.525994 6.683017 0.000000 4.071814 2.417478 2.435666 1.469838 3.084131 3.075592 4.351410 3.425041 5.113882 5.151081 1.538590 0.000000 5.934628 1.491197 2.514066 2.873382 1.444602 4.757310 2.463857 5.301815 6.489765 7.237861 1.564674 2.405064 0.000000 3.877425 1.490017 2.956424 2.504824 3.337228 2.441318 4.622469 3.806344 4.670520 5.063938 2.397626 1.549256 2.422367 0.000000 2.807869 2.404768 4.472151 2.928166 4.101218 1.504768 5.967459 3.122270 3.262846 4.162551 3.771397 2.613580 3.588512 1.529175 0.000000 7.341778 2.442533 2.880703 4.383267 2.403013 6.025888 1.476707 6.815329 7.864132 8.609849 2.601026 3.767303 1.529723 3.599988 4.817377 0.000000 6.113527 3.349182 2.133268 2.487588 2.554006 5.255404 2.953835 5.094795 7.039106 7.177582 1.105222 2.188745 2.207430 3.366792 4.596319 3.116853 0.000000 3.964409 3.372748 2.608275 2.145145 4.138266 3.077412 5.045258 3.432031 5.305781 4.739390 2.211186 1.103164 3.397635 2.221205 3.137110 4.624710 2.702542 0.000000 4.302385 2.126503 2.801306 3.433247 4.202376 2.686972 4.845337 4.522048 5.262065 5.240119 2.814092 2.179607 3.033686 1.105692 2.184046 3.882141 3.871402 2.434673 0.000000 2.853490 2.661317 4.954207 2.600378 3.730167 2.166780 6.089667 2.745482 2.912125 4.391447 3.963729 2.857326 3.626784 2.181704 1.103386 4.966452 4.599074 3.544053 3.103421 0.000000 3.425411 2.666026 5.061393 3.967771 4.663099 2.098897 6.366855 4.065381 3.556864 4.674651 4.517117 3.554963 4.079964 2.179671 1.100763 5.072347 5.433059 4.081619 2.513884 1.805994 0.000000 7.433417 2.555594 2.751229 4.893581 3.343747 5.960964 2.064730 7.136744 8.039359 8.604391 2.954373 3.988399 2.164984 3.563177 4.836235 1.098244 3.693548 4.705421 3.532928 5.211706 4.946646 0.000000 7.817765 2.831361 3.972380 4.948789 2.521015 6.550164 2.145005 7.298460 8.115027 9.181071 3.532472 4.551273 2.166620 4.217355 5.200785 1.104963 3.966454 5.505724 4.606096 5.211425 5.321703 1.805174 0.000000 7.244160 3.586090 0.995931 4.345814 3.842768 5.954915 2.211324 6.696563 8.281031 8.165917 1.980222 3.285771 2.708506 3.763066 5.286261 2.580581 2.364008 3.553424 3.638382 5.700922 5.809437 2.479849 3.673753 0.000000 3.040931 3.656971 4.425770 1.004997 3.700225 2.959051 5.910287 1.714381 3.853873 4.261499 3.281466 2.048115 3.773417 2.849719 2.807556 5.297687 3.427087 2.388208 3.733538 2.405329 3.890118 5.735141 5.829326 5.203446 0.000000 5.463346 2.667699 3.933207 2.000279 1.002441 4.813101 3.847564 4.387082 5.783960 6.877088 2.511556 2.684339 1.979942 3.172929 3.736107 3.262611 2.481963 3.701778 4.164355 3.214245 4.467115 4.103381 3.490471 4.238786 2.825489 0.000000 8.434318 4.080376 3.522373 4.851826 2.759772 7.347359 0.991206 7.541161 9.025986 9.677836 3.125051 4.569471 2.672071 5.009256 6.253233 2.017168 2.903580 5.324401 5.411586 6.205046 6.731338 2.884914 2.382700 2.900557 5.855125 3.541722 0.000000 2.344580 5.698067 6.662922 3.350229 5.849264 3.529847 8.266888 0.988760 2.832984 3.179901 5.625432 4.271831 6.065029 4.752874 4.035468 7.592621 5.724663 4.267869 5.502781 3.516715 4.933166 7.992104 8.030745 7.501100 2.364222 4.908348 8.170727 0.000000 2.326264 6.223136 8.171927 5.605116 7.370810 3.313248 9.756513 3.496807 0.991492 2.964141 7.374826 5.954966 7.306822 5.377011 3.914394 8.625957 7.946771 6.094280 5.847407 3.708119 3.987888 8.725141 8.853014 9.059170 4.812798 6.709848 9.890501 3.682748 0.000000 C6H13O9P 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 0 247.03256099999993 AuxInfo=1/0/N:15,16,14,12,11,13,7,4,3,5,8,9,10,6,2,1/E:(11,12)/CRV:13.1,16.4/rA:29P4OOOOOOOOO1CCCCCCHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;s1;s3;s4s11;s2s5s11;s2s12;s6s14;s7s13;s11;s12;s14;s15;s15;s16;s16;s3;s4;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2183215 0.2148178 0.2118473 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40277 LenC2= 7072 LenP2D= 22960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.14D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1253.00983876247 -1253.15139283396 -0.141554071495 -1253.08607659829 0.065316235673 -1252.36786518176 0.718211416528 -1252.36795494934 -0.000089767577 -1252.46657875939 -0.098623810047 -1253.10794318737 -0.641364427987 -1252.61611395088 0.491829236492 -1253.52715581839 -0.911041867509 -1253.53862231320 -0.011466494814 -1253.55602293268 -0.017400619478 -1253.55614104537 -0.000118112690 -1253.55625945064 -0.000118405269 -1253.55626826658 -0.000008815938 -1253.55627002000 -0.000001753424 -1253.55627023579 -0.000000215790 -1253.55627026470 -0.000000028903 -1253.55627026836 -0.000000003662 -1253.55627026874 -0.000000000379 -1253.55627026879 -0.000000000055 -1253.55627026879 0.000000000005 -1253.55627027 21 1.248587310630e+03 -5.805838835890e+03 1.879079766189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614106. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.52D-15 1.11D-09 XBig12= 1.56D+02 3.17D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.52D-15 1.11D-09 XBig12= 4.49D+01 1.66D+00. 87 vectors produced by pass 2 Test12= 9.52D-15 1.11D-09 XBig12= 1.29D-01 6.14D-02. 87 vectors produced by pass 3 Test12= 9.52D-15 1.11D-09 XBig12= 9.48D-05 1.11D-03. 71 vectors produced by pass 4 Test12= 9.52D-15 1.11D-09 XBig12= 1.02D-08 8.44D-06. 7 vectors produced by pass 5 Test12= 9.52D-15 1.11D-09 XBig12= 9.22D-13 1.16D-07. 3 vectors produced by pass 6 Test12= 9.52D-15 1.11D-09 XBig12= 3.49D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 429 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.055 -4.287 99.906 1.115 -2.377 98.992 223.691 -20.469 188.216 4.875 -16.104 176.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1677.200S 2017-04-13T03:46:35.000+02:00 -76.56488 -18.84618 -18.83551 -18.83156 -18.78827 -18.77577 -18.77433 -18.77205 -18.76481 -18.76304 -10.00547 -9.98171 -9.96903 -9.96635 -9.96212 -9.94921 -6.53305 -4.74962 -4.74938 -4.74872 -1.03104 -0.98296 -0.97857 -0.97159 -0.94154 -0.93677 -0.93058 -0.92249 -0.91365 -0.72575 -0.70502 -0.67079 -0.62822 -0.59734 -0.54698 -0.54068 -0.53527 -0.51102 -0.50096 -0.48845 -0.46007 -0.45170 -0.44141 -0.43814 -0.42351 -0.41470 -0.40025 -0.39367 -0.37469 -0.36863 -0.36389 -0.35738 -0.34280 -0.33618 -0.32785 -0.31646 -0.31014 -0.30496 -0.29618 -0.29218 -0.28814 -0.27974 -0.27692 -0.25150 -0.24466 -0.23600 -0.22353 -0.21375 -0.10225 -0.03200 -0.01914 0.01551 0.02102 0.03491 0.03971 0.04802 0.06267 0.08573 0.09909 0.10017 0.10974 0.11302 0.12632 0.13162 0.13396 0.13615 0.14703 0.15819 0.16515 0.17613 0.18173 0.18539 0.19704 0.21467 0.22750 0.24566 0.26868 0.27647 0.31324 0.31822 0.32432 0.32764 0.33991 0.34331 0.35701 0.37106 0.37859 0.38246 0.38758 0.40015 0.42757 0.43185 0.44328 0.45533 0.46058 0.47825 0.49006 0.54168 0.55370 0.57705 0.59498 0.61426 0.62105 0.62678 0.64510 0.66119 0.66565 0.67678 0.71122 0.71295 0.72592 0.75215 0.76349 0.78661 0.79222 0.80255 0.81612 0.82301 0.84312 0.85536 0.86054 0.88571 0.89719 0.91829 0.93489 0.94230 0.96108 0.98160 0.99036 1.00583 1.01713 1.04155 1.06506 1.07209 1.08129 1.10041 1.11417 1.12158 1.15279 1.20307 1.21589 1.24349 1.26436 1.30009 1.36867 1.39334 1.48337 1.52866 1.66885 1.70234 1.74982 1.75392 1.80546 1.86262 4.54180 4.56849 4.65811 6.09725 22.39682 22.48091 22.55871 22.59632 22.60689 22.63181 41.33968 41.37786 41.44004 41.46954 41.50380 41.52606 41.54291 41.55585 41.59381 166.43797 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 P O O O O O O O O O C C C C C C H H H H H H H H H H H H H 1.412823 -0.274186 -0.453045 -0.524629 -0.433949 -0.515460 -0.460993 -0.764882 -0.664286 -0.559519 -0.217849 -0.180176 0.217227 0.004989 -0.359844 -0.422727 0.267014 0.273430 0.256723 0.259462 0.259572 0.250745 0.244466 0.383545 0.430551 0.379274 0.361576 0.425794 0.404354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O O O O O O C C C C C C 1.412823 -0.274186 -0.069500 -0.094078 -0.054676 -0.515460 -0.099417 -0.339089 -0.259931 -0.559519 0.049165 0.093254 0.217227 0.261712 0.159190 0.072484 0.00000 -1.10671388e+00 -1.01921481e+00 6.92115687e-01 1.56054507e+02 -4.28696906e+00 9.99055629e+01 1.11542422e+00 -2.37718553e+00 9.89917016e+01 -8.4601 -0.0013 0.0008 0.0015 6.6522 18.2502 31.3357 46.8799 63.2084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2247 46.8004 63.1406 87.8590 93.3434 125.7963 147.4453 168.4033 175.4166 189.9747 238.2237 246.9041 260.9506 276.8860 309.6265 315.8105 343.3631 349.8864 355.2953 390.6605 405.0889 409.7956 425.3702 449.3694 490.2123 546.7407 583.0030 615.1430 635.4431 654.4918 670.4394 704.1688 714.6129 733.9506 764.0997 786.0762 817.7118 874.8907 921.5846 925.5183 946.7649 962.2134 997.6315 1004.2022 1005.5741 1034.1619 1053.7735 1060.6472 1078.5503 1097.7566 1126.2278 1158.9693 1172.6186 1193.0864 1201.5388 1241.2534 1258.6174 1296.8898 1310.9365 1318.1522 1337.2790 1355.3526 1361.6011 1376.4913 1403.5334 1450.7091 1456.3424 1468.6214 3026.6536 3029.8116 3034.5045 3041.3810 3061.8404 3121.9835 3136.3875 3280.3488 3375.5195 3488.6453 3563.7997 3592.7375 3623.6524 7.1310 6.5402 5.9224 5.3551 5.2072 7.1805 5.2281 5.7737 4.3321 3.6034 2.9751 5.5014 2.7567 3.4235 3.4686 2.4994 6.0425 3.0226 3.6532 4.2052 2.2844 5.2757 3.7009 1.4056 6.1687 3.7939 4.9763 1.1607 7.0576 1.9003 1.7090 4.2350 3.9347 6.4236 1.6429 3.2534 3.9130 2.6439 4.0740 4.6961 2.5161 5.1008 4.5103 2.1226 1.3062 3.5087 2.0366 1.4953 1.9094 5.7745 2.6709 2.1149 1.2272 1.3044 1.3795 1.1938 1.1675 1.2918 1.2769 1.4057 1.4038 1.3961 1.2124 1.4007 1.6427 1.4023 1.0760 1.0954 1.0846 1.0652 1.0864 1.0580 1.0891 1.1096 1.1009 1.0690 1.0652 1.0654 1.0659 1.0664 1.0663 0.0041 0.0084 0.0139 0.0244 0.0267 0.0669 0.0670 0.0965 0.0785 0.0766 0.0995 0.1976 0.1106 0.1546 0.1959 0.1469 0.4197 0.2180 0.2717 0.3781 0.2209 0.5220 0.3945 0.1672 0.8734 0.6682 0.9965 0.2588 1.6790 0.4796 0.4526 1.2372 1.1839 2.0387 0.5652 1.1844 1.5415 1.1923 2.0387 2.3701 1.3288 2.7825 2.6448 1.2611 0.7782 2.2109 1.3325 0.9911 1.3087 4.0999 1.9960 1.6737 0.9942 1.0940 1.1734 1.0837 1.0897 1.2801 1.2930 1.4390 1.4791 1.5111 1.3243 1.5636 1.9065 1.7388 1.3446 1.3920 5.8540 5.7615 5.8940 5.7662 6.0159 6.3723 6.3808 6.7778 7.1509 7.6398 7.9762 8.1100 8.2496 1.1422 3.0821 5.4741 0.2096 12.0986 0.5787 10.3492 5.1673 7.9930 28.8152 13.6380 16.6562 23.2761 12.7184 8.2728 22.3413 42.8611 139.5794 4.1309 4.7956 77.5624 17.9151 39.4731 160.9093 5.7121 5.2319 14.3421 140.7543 15.2669 19.5648 123.7908 42.4814 73.9591 253.4539 126.7412 137.3364 41.7192 101.5609 112.7066 136.2004 16.4035 79.8701 105.3267 9.8751 46.0935 140.7429 4.5470 52.6582 43.9236 281.8408 28.7170 30.3628 14.8151 12.2862 10.6133 32.6095 3.0423 21.0679 23.1533 2.2567 13.2481 9.8191 13.8244 72.8187 44.3945 54.4092 10.3275 21.0485 7.9361 26.3687 28.1999 13.0637 21.9483 7.9239 8.7024 623.9748 58.3862 54.5352 14.2614 90.8091 85.7805 15 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.03 -0.02 0.01 -0.10 0.10 -0.09 -0.01 -0.06 0.02 -0.05 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