Gaussian 09 GINC-KIMIK2026 CBGUSER 000224201 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 317.93919999999986 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,7,8,11,12,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:32ClClClClOOC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;s1s7;s2s8;s7s12;s8s11;s5;s6;s3s15;s4s16;s9;s9;s10;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2563.inp" -scrdir="/scratch/" chk=000224201.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000224201 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 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 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 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 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 R31 R32 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 15 15 15 16 16 16 17 17 18 18 11 12 17 18 9 15 10 16 9 11 13 10 12 14 19 20 21 22 14 13 23 24 17 25 26 18 27 28 29 30 31 32 1.7216 1.7216 1.7882 1.7882 1.4511 1.4369 1.4511 1.4369 1.5033 1.404 1.4009 1.5033 1.404 1.4009 1.1058 1.1065 1.1058 1.1064 1.3963 1.3963 1.0917 1.0917 1.5263 1.1099 1.103 1.5263 1.1099 1.103 1.1052 1.1076 1.1052 1.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 9 10 9 9 11 10 10 12 5 5 5 7 7 19 6 6 6 8 8 21 1 1 7 2 2 8 7 7 12 8 8 11 5 5 5 17 17 25 6 6 6 18 18 27 3 3 3 15 15 29 4 4 4 16 16 31 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 11 13 13 12 14 14 7 19 20 19 20 20 8 21 22 21 22 22 7 14 14 8 13 13 12 23 23 11 24 24 17 25 26 25 26 26 18 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 114.8523 114.8532 120.5138 120.9784 118.5073 120.5176 120.9747 118.5073 104.3065 107.6175 110.7071 113.0107 111.483 109.545 104.3143 107.6097 110.7099 113.0051 111.4817 109.5491 119.0803 118.707 122.2126 119.0795 118.7074 122.213 119.275 120.539 120.1837 119.2748 120.5404 120.1824 109.2959 101.7943 111.5371 111.8112 112.6171 109.2915 109.3019 101.7915 111.5366 111.8091 112.6165 109.2912 108.091 108.338 108.4647 112.4958 111.4972 107.8407 108.0876 108.3347 108.4613 112.4991 111.4997 107.8445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 9 9 9 16 16 16 10 10 10 11 11 11 13 13 13 9 9 13 13 9 9 11 11 12 12 12 14 14 14 10 10 14 14 10 10 12 12 1 1 7 7 2 2 8 8 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 15 15 15 10 10 10 16 16 16 9 9 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 19 20 17 25 26 8 21 22 18 27 28 5 19 20 5 19 20 1 14 1 14 12 23 12 23 6 21 22 6 21 22 2 13 2 13 11 24 11 24 8 24 8 24 7 23 7 23 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 32 162.5885 -77.13 42.559 -84.1672 157.4565 41.0179 162.5675 -77.1572 42.5335 -84.1654 157.4596 41.023 -63.2285 -179.8218 56.2777 116.5085 -0.0849 -123.9853 -0.4859 179.6341 179.7708 -0.1093 179.5115 -1.0413 -0.7464 178.7008 -63.1995 -179.7854 56.314 116.5401 -0.0458 -123.9464 -0.4936 179.6308 179.7605 -0.1152 179.5146 -1.0374 -0.7407 178.7073 -179.0147 1.5353 0.8658 -178.5842 -179.0043 1.5464 0.8718 -178.5775 179.5305 59.9576 -61.3412 -68.5454 171.8817 50.5828 54.9741 -64.5988 174.1023 179.515 59.9465 -61.3615 -68.562 171.8695 50.5615 54.9551 -64.6134 174.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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 32 32 32 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= 11628 NPrTT= 55694 LenC2= 9120 LenP2D= 27739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.11D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00354 0.00397 0.00418 0.00692 0.00755 0.01016 0.01204 0.01305 0.01515 0.01550 0.02035 0.02073 0.02083 0.02092 0.02111 0.02131 0.02289 0.04854 0.05155 0.05448 0.05664 0.05791 0.05828 0.05853 0.05874 0.06588 0.07176 0.07317 0.07397 0.11139 0.11320 0.11401 0.11750 0.13694 0.13748 0.13781 0.14259 0.14900 0.15969 0.15999 0.16000 0.16001 0.16213 0.18304 0.21734 0.22016 0.22043 0.22277 0.22342 0.22546 0.23508 0.23972 0.24709 0.24995 0.25000 0.25005 0.25292 0.27067 0.27735 0.27887 0.29769 0.30473 0.30883 0.32038 0.32613 0.32774 0.32851 0.32923 0.32963 0.32978 0.33019 0.33052 0.33114 0.33216 0.33356 0.33365 0.33415 0.34354 0.34622 0.34722 0.38103 0.38706 0.40018 0.41715 0.41831 0.42901 0.45633 0.45765 0.46844 0.48039 RFO step: Lambda=-1.68173297D-08. 1 2 0.00061919 0.00000015 0.00000009 0.00000004 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 R31 R32 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 A56 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 3.45108 3.45107 3.57858 3.57858 2.80161 2.78769 2.80158 2.78767 2.85417 2.67322 2.67772 2.85417 2.67323 2.67772 2.09642 2.09361 2.09642 2.09362 2.65504 2.65502 2.06746 2.06747 2.89639 2.08322 2.09535 2.89643 2.08321 2.09536 2.07811 2.07594 2.07813 2.07594 1.97564 1.97571 2.15158 2.08872 2.04276 2.15151 2.08880 2.04275 1.87748 1.90279 1.92925 1.92826 1.92691 1.89914 1.87751 1.90275 1.92922 1.92830 1.92680 1.89924 2.09686 2.05093 2.13538 2.09688 2.05091 2.13539 2.10503 2.08120 2.09692 2.10503 2.08120 2.09691 1.90244 1.84705 1.94935 1.92879 1.93515 1.89930 1.90255 1.84697 1.94935 1.92874 1.93515 1.89931 1.90019 1.85226 1.85093 1.97110 1.95314 1.92915 1.90016 1.85219 1.85095 1.97119 1.95311 1.92915 2.87303 -1.31876 0.76804 -1.56776 2.64075 0.57653 2.87290 -1.31885 0.76803 -1.56690 2.64166 0.57747 -1.54910 2.65895 0.55737 1.57508 -0.50005 -2.60163 -0.01569 3.13053 -3.14031 0.00591 -3.12558 0.00586 -0.00032 3.13112 -1.54971 2.65835 0.55669 1.57454 -0.50058 -2.60224 -0.01572 3.13056 -3.14040 0.00588 -3.12561 0.00576 -0.00029 3.13108 3.14042 0.00914 -0.00568 -3.13696 3.14051 0.00916 -0.00565 -3.13700 3.12895 1.07633 -1.11398 -1.13137 3.09920 0.90889 0.97618 -1.07644 3.01644 3.12944 1.07687 -1.11350 -1.13094 3.09968 0.90930 0.97659 -1.07598 3.01683 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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0.00048 0.00014 0.00015 0.00014 -0.00011 -0.00014 -0.00017 -0.00015 -0.00018 -0.00022 0.00003 0.00006 0.00007 0.00010 0.00001 0.00001 -0.00003 -0.00003 -0.00015 -0.00018 -0.00021 -0.00020 -0.00023 -0.00026 0.00004 0.00005 0.00009 0.00010 0.00001 0.00003 -0.00004 -0.00002 -0.00003 -0.00005 -0.00006 -0.00008 -0.00005 -0.00006 -0.00006 -0.00007 0.00025 0.00024 0.00024 0.00021 0.00020 0.00020 0.00023 0.00022 0.00022 0.00021 0.00020 0.00020 0.00017 0.00016 0.00016 0.00019 0.00018 0.00018 0.00006 0.00007 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00004 0.00006 -0.00003 -0.00004 0.00006 -0.00003 -0.00002 -0.00005 0.00008 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00007 0.00003 -0.00003 -0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00002 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-0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00006 0.00011 -0.00005 -0.00005 0.00010 -0.00004 -0.00002 -0.00003 0.00004 0.00002 -0.00003 0.00002 -0.00004 0.00000 0.00003 0.00004 -0.00004 0.00002 -0.00002 -0.00006 0.00008 -0.00003 -0.00006 0.00008 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00002 0.00010 -0.00006 -0.00001 -0.00009 0.00002 0.00004 0.00009 -0.00007 -0.00001 -0.00008 0.00002 0.00005 -0.00003 -0.00004 0.00002 0.00009 -0.00004 -0.00001 -0.00003 -0.00005 0.00002 0.00009 -0.00003 -0.00001 0.00063 0.00062 0.00065 0.00030 0.00039 0.00039 0.00045 0.00047 0.00051 0.00037 0.00045 0.00045 -0.00014 -0.00011 -0.00012 -0.00009 -0.00005 -0.00007 -0.00012 0.00017 -0.00017 0.00011 -0.00005 -0.00003 0.00001 0.00003 -0.00027 -0.00026 -0.00028 -0.00025 -0.00025 -0.00027 -0.00004 0.00014 -0.00005 0.00012 -0.00002 0.00005 0.00000 0.00006 0.00016 0.00010 -0.00011 -0.00018 0.00004 0.00002 -0.00013 -0.00015 0.00014 0.00016 0.00013 0.00007 0.00009 0.00006 0.00007 0.00009 0.00006 0.00013 0.00015 0.00012 0.00005 0.00007 0.00004 0.00007 0.00009 0.00006 3.45120 3.45120 3.57859 3.57859 2.80156 2.78767 2.80155 2.78764 2.85416 2.67318 2.67774 2.85415 2.67318 2.67775 2.09641 2.09362 2.09642 2.09362 2.65502 2.65500 2.06745 2.06745 2.89638 2.08321 2.09535 2.89641 2.08320 2.09536 2.07811 2.07595 2.07813 2.07594 1.97563 1.97568 2.15152 2.08883 2.04271 2.15146 2.08890 2.04270 1.87746 1.90275 1.92929 1.92828 1.92688 1.89916 1.87747 1.90274 1.92926 1.92834 1.92676 1.89926 2.09683 2.05087 2.13547 2.09685 2.05085 2.13548 2.10499 2.08122 2.09693 2.10499 2.08122 2.09693 1.90254 1.84699 1.94934 1.92870 1.93517 1.89934 1.90264 1.84690 1.94934 1.92866 1.93517 1.89936 1.90016 1.85221 1.85096 1.97119 1.95310 1.92914 1.90013 1.85214 1.85098 1.97128 1.95308 1.92914 2.87366 -1.31814 0.76869 -1.56746 2.64115 0.57691 2.87335 -1.31838 0.76854 -1.56653 2.64212 0.57791 -1.54925 2.65884 0.55724 1.57500 -0.50010 -2.60170 -0.01581 3.13070 -3.14048 0.00603 -3.12563 0.00584 -0.00032 3.13115 -1.54998 2.65809 0.55641 1.57429 -0.50083 -2.60251 -0.01575 3.13070 -3.14045 0.00601 -3.12563 0.00580 -0.00030 3.13113 3.14058 0.00924 -0.00580 -3.13714 3.14056 0.00918 -0.00578 -3.13715 3.12909 1.07649 -1.11385 -1.13130 3.09929 0.90895 0.97625 -1.07635 3.01650 3.12956 1.07702 -1.11339 -1.13089 3.09975 0.90934 0.97665 -1.07589 3.01689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.002393 0.000619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.138649e-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 R31 R32 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 15 15 15 16 16 16 17 17 18 18 11 12 17 18 9 15 10 16 9 11 13 10 12 14 19 20 21 22 14 13 23 24 17 25 26 18 27 28 29 30 31 32 1.8262 1.8262 1.8937 1.8937 1.4825 1.4752 1.4825 1.4752 1.5104 1.4146 1.417 1.5104 1.4146 1.417 1.1094 1.1079 1.1094 1.1079 1.405 1.405 1.0941 1.0941 1.5327 1.1024 1.1088 1.5327 1.1024 1.1088 1.0997 1.0985 1.0997 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 9 10 9 9 11 10 10 12 5 5 5 7 7 19 6 6 6 8 8 21 1 1 7 2 2 8 7 7 12 8 8 11 5 5 5 17 17 25 6 6 6 18 18 27 3 3 3 15 15 29 4 4 4 16 16 31 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 11 13 13 12 14 14 7 19 20 19 20 20 8 21 22 21 22 22 7 14 14 8 13 13 12 23 23 11 24 24 17 25 26 25 26 26 18 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 113.1959 113.1999 123.2767 119.6749 117.0414 123.2725 119.6797 117.0408 107.5716 109.0216 110.5377 110.4812 110.4037 108.8126 107.5734 109.0194 110.5364 110.4832 110.3977 108.8182 120.1412 117.5098 122.3485 120.1422 117.5083 122.349 120.6093 119.2437 120.1444 120.6094 119.2438 120.1442 109.0015 105.8284 111.6895 110.5117 110.876 108.8218 109.0082 105.8237 111.6896 110.5084 110.8762 108.8225 108.8728 106.1265 106.0507 112.9357 111.9068 110.532 108.8711 106.1227 106.0518 112.9409 111.9052 110.5324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 9 9 9 16 16 16 10 10 10 11 11 11 13 13 13 9 9 13 13 9 9 11 11 12 12 12 14 14 14 10 10 14 14 10 10 12 12 1 1 7 7 2 2 8 8 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 9 9 15 15 15 10 10 10 16 16 16 9 9 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 19 20 17 25 26 8 21 22 18 27 28 5 19 20 5 19 20 1 14 1 14 12 23 12 23 6 21 22 6 21 22 2 13 2 13 11 24 11 24 8 24 8 24 7 23 7 23 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 164.6128 -75.5593 44.0053 -89.8258 151.3041 33.0325 164.6053 -75.5646 44.0048 -89.7768 151.3561 33.0864 -88.7571 152.3466 31.9348 90.2457 -28.6506 -149.0624 -0.899 179.3661 -179.9262 0.3389 -179.0825 0.3359 -0.0186 179.3999 -88.7919 152.3122 31.8959 90.2147 -28.6812 -149.0975 -0.9004 179.3682 -179.9315 0.3371 -179.0844 0.3298 -0.0169 179.3974 179.9329 0.5239 -0.3256 -179.7346 179.9381 0.5249 -0.3238 -179.737 179.2754 61.6692 -63.8265 -64.8227 177.5712 52.0754 55.9309 -61.6752 172.8291 179.3034 61.7 -63.7991 -64.7982 177.5983 52.0992 55.9543 -61.6491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.93919999999986 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,7,8,11,12,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:32ClClClClOOC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;s1s7;s2s8;s7s12;s8s11;s5;s6;s3s15;s4s16;s9;s9;s10;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.196881 0.000000 4.919280 9.839891 0.000000 9.839936 4.918907 14.181248 0.000000 2.959282 5.991820 3.984211 10.361690 0.000000 5.992156 2.958971 10.361803 3.984254 6.669021 0.000000 2.698988 3.990150 5.906442 8.419352 2.333142 4.892388 0.000000 3.990162 2.698962 8.419443 5.906335 4.892214 2.333256 2.830040 0.000000 3.011323 5.211968 4.702765 9.832983 1.451087 6.348959 1.503270 4.333157 0.000000 5.211924 3.011375 9.833033 4.702706 6.348759 1.451082 4.333152 1.503264 5.836346 0.000000 1.721576 4.475412 6.051345 8.303286 2.921829 4.542606 1.403981 2.413589 2.524726 3.801186 0.000000 4.475420 1.721569 8.303297 6.051144 4.542316 2.921767 2.413583 1.403970 3.801215 2.524758 2.753899 0.000000 3.993493 2.687519 7.166851 7.371960 3.405707 4.207430 1.400934 2.451697 2.527924 3.822331 2.410654 1.396304 0.000000 2.687520 3.993479 7.372140 7.166856 4.207425 3.406033 2.451703 1.400944 3.822311 2.527880 1.396304 2.410652 2.817364 0.000000 3.697181 7.375324 2.687431 11.798261 1.436888 8.090858 3.651556 6.280444 2.433704 7.738887 4.148929 5.946167 4.751775 5.488184 0.000000 7.375642 3.696671 11.798370 2.687410 8.090824 1.436877 6.280509 3.651580 7.738984 2.433702 5.946387 4.148741 5.488054 4.752036 9.516163 0.000000 3.227293 8.152432 1.788196 12.411981 2.417365 8.585897 4.194668 6.636179 3.151441 8.045714 4.270867 6.571447 5.504547 5.592511 1.526298 10.021988 0.000000 8.152511 3.226815 12.411926 1.788244 8.585688 2.417440 6.636075 4.194615 8.045633 3.151517 6.571463 4.270643 5.592291 5.504618 10.021784 1.526292 10.647413 0.000000 4.115555 5.185307 5.148741 9.993604 2.073551 6.759118 2.186794 4.883254 1.105754 6.358666 3.460464 4.054736 2.662915 4.636961 2.812287 8.091621 3.830354 8.220195 0.000000 2.877546 5.916929 4.287138 10.498214 2.113136 7.025817 2.168496 4.842493 1.106463 6.320516 2.830509 4.463664 3.286315 4.164646 2.601383 8.408311 2.835455 8.723449 1.807090 0.000000 5.185106 4.115635 9.993498 5.148872 6.758746 2.073472 4.883146 2.186747 6.358537 1.105789 4.054578 3.460460 4.636913 2.662748 8.091380 2.812423 8.220143 3.830627 7.017554 6.746378 0.000000 5.916659 2.878054 10.498300 4.286964 7.025640 2.113155 4.842487 2.168462 6.320524 1.106447 4.463483 2.830763 4.164840 3.286043 8.408237 2.601273 8.723512 2.835554 6.746528 6.733502 1.807150 0.000000 4.868179 2.829532 7.396906 7.710893 3.683469 4.914657 2.169916 3.434820 2.751637 4.686418 3.408811 2.161974 1.091660 3.908735 4.903423 6.088362 5.862131 5.973247 2.422672 3.562683 5.590687 4.905526 0.000000 2.829501 4.868176 7.711112 7.397017 4.914740 3.683929 3.434818 2.169938 4.686373 2.751589 2.161959 3.408815 3.908734 1.091658 6.088597 4.903873 5.973540 5.862338 5.590703 4.905199 2.422465 3.562251 5.000032 0.000000 4.331843 7.807962 2.981540 12.070925 1.987051 8.347384 4.318218 6.761717 3.275020 8.166076 4.762638 6.440665 5.311367 6.003629 1.109864 9.752963 2.195491 10.320957 3.553943 3.642711 8.504487 8.919315 5.433161 6.561425 0.000000 4.499983 7.598892 2.866720 12.230186 2.108254 8.678531 4.035661 6.815469 2.599691 8.307306 4.785853 6.294734 4.983041 6.151653 1.102953 10.084746 2.200202 10.446655 2.584454 2.659450 8.755831 8.876430 4.919959 6.850042 1.804755 0.000000 7.808532 4.331196 12.071104 2.981634 8.347496 1.987017 6.761909 4.318308 8.166317 3.275010 6.441079 4.762438 6.003517 5.311817 9.753081 1.109882 10.321279 2.195472 8.504895 8.919520 3.553974 3.642624 6.561137 5.433872 9.866333 10.365818 0.000000 7.599215 4.499642 12.230417 2.866504 8.678551 2.108250 6.815575 4.035732 8.307433 2.599722 6.294966 4.785760 6.151606 4.983304 10.084843 1.102966 10.446970 2.200200 8.756072 8.876518 2.584716 2.659232 6.849918 4.920388 10.365804 10.698420 1.804778 0.000000 2.864272 7.892727 2.379645 12.189863 2.714955 8.438024 3.913304 6.325665 2.927989 7.731675 3.939708 6.292261 5.252418 5.264637 2.200434 9.860735 1.105204 10.428716 3.685826 2.260891 7.897033 8.311001 5.658416 5.643827 3.124818 2.611521 10.273438 10.224349 0.000000 2.847935 8.243938 2.383101 12.209141 2.711907 8.287184 4.360078 6.463978 3.641413 7.782533 4.120862 6.603334 5.704875 5.307775 2.189868 9.710593 1.107645 10.479721 4.475837 3.459650 7.833404 8.554194 6.216963 5.521879 2.504457 3.120675 9.952129 10.076618 1.788423 0.000000 7.892493 2.863854 12.189622 2.379630 8.437536 2.715010 6.325299 3.913112 7.731302 2.928096 6.291993 3.939375 5.264247 5.252240 9.860276 2.200456 10.428485 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S 0.74381 1.22405 0.97445 1.00941 1.08909 0.92207 1.79192 1.80220 1.79500 0.22731 0.22744 0.22740 0.79471 0.91566 0.83142 0.69676 0.95641 0.75877 0.74381 1.22405 0.97445 1.00941 1.08909 0.92207 1.79192 1.80221 1.79500 0.22731 0.22744 0.22740 0.79472 0.91567 0.83138 0.69675 0.95637 0.75883 0.74381 1.22407 0.97368 1.01216 1.07918 0.92670 1.78278 1.80302 1.80287 0.22875 0.22754 0.22757 0.67159 0.92444 0.92208 0.53277 0.96882 0.97689 0.74381 1.22407 0.97368 1.01216 1.07918 0.92671 1.78277 1.80303 1.80288 0.22875 0.22754 0.22757 0.67154 0.92445 0.92211 0.53270 0.96897 0.97685 1.13236 0.85938 0.94444 0.89957 1.00851 1.09369 1.32626 0.22219 0.30006 0.46185 1.13236 0.85938 0.94444 0.89956 1.00825 1.09526 1.32497 0.22184 0.30126 0.46098 1.17433 0.81389 0.75734 0.34611 0.91606 0.78993 0.90452 -0.13992 0.19293 -0.43985 1.17433 0.81389 0.75734 0.34609 0.91607 0.78992 0.90454 -0.13986 0.19271 -0.43972 1.17435 0.81407 0.74108 0.67827 0.88243 0.79315 0.94117 0.10039 0.09226 0.25661 1.17435 0.81407 0.74108 0.67824 0.88220 0.79433 0.94022 0.10023 0.09332 0.25574 1.17433 0.81378 0.74399 0.69918 0.86911 0.84683 0.89135 0.07416 0.25234 -0.01427 1.17433 0.81378 0.74399 0.69920 0.86911 0.84682 0.89137 0.07413 0.25231 -0.01422 1.17433 0.81396 0.75049 0.54026 0.90769 0.77775 0.95081 0.08637 0.23198 0.22756 1.17433 0.81396 0.75049 0.54026 0.90770 0.77776 0.95080 0.08641 0.23196 0.22759 1.17441 0.81417 0.75189 0.57239 0.71378 0.96753 0.91452 0.05902 0.18259 0.09096 1.17441 0.81417 0.75189 0.57239 0.71375 0.96717 0.91490 0.05903 0.18212 0.09140 1.17437 0.81415 0.73733 0.74532 0.72523 0.96901 0.94153 0.04624 0.26718 0.17427 1.17437 0.81415 0.73733 0.74532 0.72519 0.96876 0.94180 0.04625 0.26626 0.17520 0.51725 0.25336 0.51371 0.27367 0.51723 0.25337 0.51372 0.27365 0.51257 0.22111 0.51257 0.22111 0.51181 0.24300 0.51599 0.27867 0.51180 0.24302 0.51599 0.27867 0.51053 0.22814 0.50615 0.21206 0.51053 0.22811 0.50615 0.21206 -0.0018 -2.2766 -0.0072 2.2766 -166.5536 -135.0683 -127.4585 0.0697 -13.5553 -0.0147 -23.5268 7.9585 15.5683 0.0697 -13.5553 -0.0147 -0.0462 17.5711 0.0396 -0.0031 -13.5064 -0.0361 0.0348 4.3136 0.0240 4.9939 -16838.8889 -383.6311 -1209.6015 10.4720 -1061.9590 6.7035 1.9001 -654.7203 1.5722 -2356.9199 -2517.2109 -283.5788 0.9815 -206.5133 2.3584 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 0 317.93919999999986 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,7,8,11,12,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:32ClClClClOOC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;s1s7;s2s8;s7s12;s8s11;s5;s6;s3s15;s4s16;s9;s9;s10;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.427408 0.000000 5.627536 9.948167 0.000000 9.948013 5.627931 14.309040 0.000000 3.674116 5.842935 4.128951 10.428701 0.000000 5.842677 3.674717 10.428824 4.128995 6.766491 0.000000 2.816139 4.108816 6.122568 8.757518 2.414776 5.034066 0.000000 4.108846 2.816154 8.757538 6.122595 5.034010 2.414792 2.883514 0.000000 3.176221 5.290887 4.867191 10.179546 1.482547 6.491888 1.510360 4.393504 0.000000 5.290996 3.176150 10.179623 4.867217 6.491840 1.482534 4.393507 1.510361 5.903584 0.000000 1.826230 4.601484 6.489904 8.469221 3.286201 4.477419 1.414605 2.451379 2.574274 3.827919 0.000000 4.601489 1.826225 8.469295 6.490027 4.477535 3.286484 2.451367 1.414612 3.827864 2.574229 2.775966 0.000000 4.114489 2.771141 7.262327 7.825157 3.255915 4.512989 1.416988 2.470222 2.531429 3.869216 2.414865 1.404974 0.000000 2.771175 4.114496 7.825087 7.262257 4.512767 3.255711 2.470220 1.416991 3.869250 2.531495 1.404985 2.414865 2.811592 0.000000 4.420295 7.260916 2.795180 11.885894 1.475181 8.200495 3.744973 6.463157 2.469197 7.928301 4.510084 5.926964 4.655855 5.823546 0.000000 7.260759 4.420704 11.885990 2.795163 8.200421 1.475170 6.463168 3.744990 7.928291 2.469235 5.926893 4.510236 5.823654 4.655756 9.640742 0.000000 3.962381 8.179422 1.893705 12.436750 2.449019 8.538713 4.331719 6.883326 3.238716 8.294715 4.653648 6.645142 5.506351 5.968028 1.532706 9.998761 0.000000 8.179150 3.962526 12.436865 1.893703 8.538656 2.449126 6.883166 4.331476 8.294537 3.238354 6.644913 4.653542 5.967930 5.506072 9.998751 1.532723 10.564793 0.000000 4.197620 5.236301 5.305269 10.484654 2.121500 7.041979 2.164363 4.883232 1.109379 6.371942 3.436583 4.052489 2.666534 4.606051 2.847920 8.421777 3.917285 8.620791 0.000000 2.731515 6.148985 4.453052 10.901724 2.139586 7.072195 2.162258 4.907779 1.107893 6.390614 2.745229 4.574756 3.396656 4.125544 2.627700 8.524624 2.944587 9.030972 1.803007 0.000000 5.236675 4.197355 10.484895 5.305266 7.042038 2.121462 4.883309 2.164389 6.372046 1.109378 4.052708 3.436476 4.606000 2.666790 8.421925 2.847982 8.621186 3.916880 6.918226 6.689834 0.000000 6.149160 2.730924 10.901618 4.453076 7.071964 2.139560 4.907631 2.162184 6.390435 1.107894 4.574786 2.744890 4.125247 3.396763 8.524422 2.627738 9.031007 2.943900 6.689527 6.937921 1.803071 0.000000 4.987116 2.877861 7.339026 8.282658 3.335883 5.323984 2.172439 3.454819 2.722806 4.744467 3.411172 2.171343 1.094053 3.905574 4.612525 6.543390 5.713061 6.464670 2.441892 3.710737 5.560685 4.831628 0.000000 2.877906 4.987134 8.282526 7.338888 5.323658 3.335469 3.454819 2.172444 4.744519 2.722914 2.171352 3.411178 3.905576 1.094056 6.543214 4.612317 6.464686 5.712714 5.560796 4.832016 2.442335 3.711013 4.999567 0.000000 5.325447 7.598540 3.018517 12.108451 2.068466 8.585099 4.476698 7.043792 3.329567 8.465407 5.296727 6.423380 5.187659 6.522001 1.102390 9.982606 2.179116 10.244307 3.580000 3.676845 9.045343 9.045489 5.017858 7.262283 0.000000 4.892365 7.528392 2.942421 12.465085 2.148175 8.831772 4.053461 6.906533 2.580676 8.407574 4.956636 6.264754 4.905571 6.313515 1.108812 10.270626 2.188576 10.574155 2.588496 2.591476 8.892763 8.912715 4.722201 7.081598 1.798179 0.000000 7.598371 5.325693 12.108457 3.018210 8.584811 2.068393 7.043706 4.476708 8.465276 3.329729 6.423279 5.296770 6.521974 5.187590 9.982424 1.102388 10.244146 2.179088 9.045030 9.045675 3.580457 3.676936 7.262289 5.017747 10.265421 10.701595 0.000000 7.528438 4.893055 12.465272 2.942614 8.831897 2.148169 6.906806 4.053765 8.407832 2.581024 6.264917 4.957087 6.313911 4.905702 10.270807 1.108816 10.574337 2.188595 8.892973 8.913150 2.588674 2.592179 7.082060 4.722178 10.701939 10.845766 1.798188 0.000000 3.215953 8.101859 2.439731 12.352532 2.755293 8.351917 4.054629 6.562281 3.046519 7.964395 4.182173 6.457247 5.369953 5.519185 2.207300 9.823393 1.099689 10.487274 3.815311 2.414371 8.173670 8.713724 5.709368 5.934708 3.113207 2.579894 10.114973 10.295893 0.000000 3.994599 8.263571 2.437883 12.119548 2.756900 8.231620 4.585004 6.839706 3.773597 8.163847 4.719242 6.722351 5.723542 5.902307 2.193714 9.661373 1.098542 10.280784 4.586748 3.625966 8.485149 8.978862 6.025884 6.304944 2.496956 3.110032 9.794847 10.287377 1.806520 0.000000 8.102006 3.216631 12.353219 2.439683 8.352559 2.755750 6.562652 4.054750 7.964784 3.046259 6.457461 4.182575 5.519652 5.370023 9.824049 2.207388 10.487916 1.099700 8.173875 8.714126 3.814698 2.413602 5.935296 5.709282 10.115802 10.296354 3.113249 2.579833 10.375549 10.316797 0.000000 8.262815 3.993960 12.119234 2.437896 8.230982 2.756787 6.838903 4.584188 8.163007 3.772817 6.721572 4.718421 5.901492 5.722774 9.660807 2.193708 10.280265 1.098540 8.483976 8.978222 4.586151 3.624671 6.304182 6.025161 9.794474 10.286629 2.497033 3.110051 10.315629 9.944392 1.806531 0.000000 0.6267028 0.0807550 0.0774428 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 55694 LenC2= 8994 LenP2D= 27164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.93D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 207 207 208 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2454.90641375382 -2454.95043300114 -0.044019247322 -2455.12874151976 -0.178308518623 -2455.13761650499 -0.008874985230 -2455.15767738348 -0.020060878487 -2455.15807449229 -0.000397108813 -2455.15810871090 -0.000034218611 -2455.15845033517 -0.000341624270 -2455.15845034101 -0.000000005833 -2455.15845060396 -0.000000262952 -2455.15845076625 -0.000000162289 -2455.15845077105 -0.000000004798 -2455.15845077126 -0.000000000216 -2455.15845077132 -0.000000000055 -2455.15845077126 0.000000000060 -2455.15845077 15 2.448197203718e+03 -9.344319267512e+03 2.672682446314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.16028127e-04 -8.95695667e-01 -2.83327138e-03 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 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029159322 -0.003950245 -0.036531880 0.029143029 -0.004219474 0.036520812 -0.038930301 0.000518526 -0.001911183 0.038916144 0.000441560 0.001912432 0.010714211 0.010107433 0.001177467 -0.010705665 0.010119278 -0.001100450 -0.003572121 -0.006712401 0.008654034 0.003551388 -0.006650707 -0.008711630 0.001602365 0.002849515 0.002490781 -0.001588785 0.002881659 -0.002508020 0.020252458 0.000290046 0.017224767 -0.020250488 0.000427620 -0.017219167 -0.001213226 0.000338458 0.001580135 0.001208239 0.000352158 -0.001570453 0.001402865 0.014811272 -0.001569833 -0.001379534 0.014816098 0.001655691 0.025267820 -0.002317575 -0.006525245 -0.025240935 -0.002305982 0.006505548 0.003865222 -0.005516111 0.002213822 -0.000279271 -0.003686009 -0.000054860 -0.003869291 -0.005512837 -0.002228775 0.000285717 -0.003687434 0.000027408 -0.000722153 -0.000465888 0.001491581 0.000724771 -0.000452621 -0.001495468 -0.008795834 -0.005150976 -0.001101835 -0.005038937 -0.002759308 0.001883001 0.008789515 -0.005182052 0.001066659 0.005033692 -0.002751627 -0.001895220 -0.001598054 0.002703680 0.001888853 -0.001675042 -0.001038473 0.005941617 0.001589013 0.002702829 -0.001866181 0.001672510 -0.001000410 -0.005944408 0.038930301 0.011151644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2455.18979816811 -2455.18993577804 -0.000137609929 -2455.18993593119 -0.000000153148 -2455.19022183286 -0.000285901674 -2455.19022194985 -0.000000116987 -2455.19022215375 -0.000000203901 -2455.19022240428 -0.000000250534 -2455.19022241511 -0.000000010827 -2455.19022241564 -0.000000000530 -2455.19022241561 0.000000000025 -2455.19022241562 -0.000000000007 -2455.19022242 11 2.447016254515e+03 -9.204969263530e+03 2.603564014913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725295 -100.725290 -100.690921 -100.690915 -18.784921 -18.784919 -9.991945 -9.991932 -9.972637 -9.972627 -9.964383 -9.964381 -9.959313 -9.959305 -9.957029 -9.957010 -9.946102 -9.946081 -9.204242 -9.204235 -9.169496 -9.169490 -7.029961 -7.029956 -7.016262 -7.016256 -7.015993 -7.015988 -6.995239 -6.995233 -6.981714 -6.981708 -6.981419 -6.981413 -0.950078 -0.949950 -0.845871 -0.813150 -0.775319 -0.775251 -0.769255 -0.747508 -0.696497 -0.685615 -0.669147 -0.647399 -0.612061 -0.585464 -0.566039 -0.561928 -0.540409 -0.483670 -0.480728 -0.459531 -0.459410 -0.453887 -0.441198 -0.431209 -0.419027 -0.412331 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2.132626 2.102951 1.797427 1.875923 1.906744 1.920652 2.217727 2.323234 2.235741 2.675497 2.211881 2.681975 3.218954 3.103777 3.000545 3.149481 2.793472 2.518395 3.154805 3.082700 3.151108 3.095367 3.162665 3.143128 2.827450 2.875208 2.703762 2.810224 2.715829 2.785368 2.779779 2.837053 2.811858 2.846507 2.872416 2.970718 2.875548 2.973749 2.987642 2.971774 3.000921 3.021032 3.056300 2.920805 3.094066 3.156484 2.777025 2.755570 2.766828 2.687731 2.985662 2.775778 2.970113 2.862803 2.798100 3.178928 3.541586 3.031819 2.841369 3.070625 2.989887 2.838618 3.189408 5.147759 5.043078 16.516559 16.516692 16.571173 16.566648 16.521003 16.524944 16.530528 16.532482 16.546993 16.555506 16.531992 16.514185 34.753561 34.754618 34.882279 34.882577 57.405561 57.407076 57.407579 57.411273 57.390093 57.403991 57.385333 57.389518 57.393445 57.392004 57.395737 57.385811 105.847206 105.847139 561.690265 561.693958 561.965225 561.989786 2.447016254515D+03 PT2830.300S Sat Dec 2 14:59:57 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 32 Cl Cl Cl Cl O O C C C C C C C C C C C C H H H H H H H H H H H H H H 0.012104 0.012105 -0.028735 -0.028761 -0.248317 -0.248312 0.684643 0.684685 -0.473791 -0.473795 -0.350796 -0.350812 -0.461196 -0.461255 -0.241259 -0.241241 -0.594631 -0.594633 0.229391 0.212615 0.229396 0.212630 0.266320 0.266318 0.245190 0.205342 0.245177 0.205342 0.261338 0.281791 0.261358 0.281788 0.00000 -18.78492 -9.99195 -9.99193 -9.97264 -9.97263 -9.96438 -9.96438 -9.95931 -9.95930 -9.95703 -9.95701 -9.94610 -9.94608 -9.20424 -9.20423 -9.16950 -9.16949 -7.02996 -7.02996 -7.01626 -7.01626 -7.01599 -7.01599 -6.99524 -6.99523 -6.98171 -6.98171 -6.98142 -6.98141 -0.95008 -0.94995 -0.84587 -0.81315 -0.77532 -0.77525 -0.76926 -0.74751 -0.69650 -0.68562 -0.66915 -0.64740 -0.61206 -0.58546 -0.56604 -0.56193 -0.54041 -0.48367 -0.48073 -0.45953 -0.45941 -0.45389 -0.44120 -0.43121 -0.41903 -0.41233 -0.40965 -0.39687 -0.38448 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0.28816 0.13007 0.51483 0.27060 0.51192 0.27740 0.51482 0.27061 0.51192 0.27743 0.50988 0.22225 0.50988 0.22224 0.51367 0.23805 0.51293 0.27836 0.51367 0.23804 0.51292 0.27838 0.51098 0.22264 0.50937 0.20689 0.51099 0.22267 0.50936 0.20689 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 32 Cl Cl Cl Cl O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.049404 -0.049414 -0.071171 -0.071155 -0.264343 -0.264347 0.616615 0.616594 -0.431214 -0.431147 -0.343992 -0.344048 -0.361128 -0.361074 -0.231521 -0.231550 -0.564059 -0.564034 0.214571 0.210675 0.214568 0.210645 0.267865 0.267877 0.248284 0.208716 0.248289 0.208697 0.266375 0.283739 0.266345 0.283745 0.00000 -6.64368164e-04 -1.19627928e+00 -3.50327869e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0017 -3.0406 -0.0089 3.0407 -167.4357 -134.6625 -131.6365 0.0604 -13.2677 -0.0011 -22.8575 9.9157 12.9417 0.0604 -13.2677 -0.0011 -0.1171 4.8246 -0.0315 0.0759 -79.4260 -0.2336 0.0185 -3.7480 0.0332 3.6083 -17134.8821 -806.5749 -1469.8342 9.5441 -1000.0756 6.4354 1.5762 -573.4958 1.5007 -2515.3544 -2577.0553 -382.6876 0.6090 -199.5256 2.0324 0 -2455.1902224 6.606E-9 1.086E-5 -16.9939768,7.3721033,9.6218735,0.0449425,-9.8642192,-0.0008241 C01 [X(C12H14Cl4O2)] -0.0006644 -1.1962793 -0.0035033 @ -0.000011334 -0.000006360 -0.000018724 0.000013928 -0.000001143 0.000021338 -0.000003648 -0.000001373 -0.000001078 0.000003022 -0.000000784 -0.000000048 0.000006920 -0.000006422 0.000014891 -0.000006532 -0.000001408 -0.000016305 -0.000005235 -0.000001643 -0.000005175 0.000010335 -0.000002611 0.000014941 -0.000007929 0.000004758 -0.000013795 0.000007240 -0.000000833 0.000012599 0.000023098 0.000013271 0.000047030 -0.000022966 0.000009060 -0.000051895 0.000013974 -0.000003775 0.000012214 -0.000017597 -0.000001042 -0.000014283 -0.000009518 -0.000006924 -0.000013377 0.000008885 -0.000008853 0.000012435 0.000003302 -0.000006287 0.000008780 -0.000004008 -0.000004805 -0.000008985 -0.000002369 0.000007452 -0.000002239 0.000001515 -0.000002084 -0.000003588 0.000002876 0.000003108 0.000003487 -0.000002928 0.000000174 0.000004562 0.000001617 0.000000542 -0.000003113 -0.000001094 -0.000002698 0.000004083 0.000004436 0.000004734 -0.000010343 0.000002938 0.000002145 -0.000001056 -0.000005781 0.000003459 0.000008120 -0.000003291 0.000000242 0.000000948 -0.000005395 0.000004132 -0.000005248 0.000003547 0.000000222 -0.000001152 0.000005390 0.000004330 0.000005842 -0.000003396 0.000001420 -0.000000868 317.93919999999986 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,7,8,11,12,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:32ClClClClOOC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;s1s7;s2s8;s7s12;s8s11;s5;s6;s3s15;s4s16;s9;s9;s10;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000224201 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H14Cl4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.93919999999986 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,7,8,11,12,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:32ClClClClOOC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;s1s7;s2s8;s7s12;s8s11;s5;s6;s3s15;s4s16;s9;s9;s10;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24812.inp" -scrdir="/scratch/" chk=000224201-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 000224201 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 35 35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 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 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 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| 0.000111 0.000039 0.070523 0.030605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.339624e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1699.1987827632 240 536 240 85 85 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 32 32 32 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 0 317.93919999999986 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,7,8,11,12,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:32ClClClClOOC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;s1s7;s2s8;s7s12;s8s11;s5;s6;s3s15;s4s16;s9;s9;s10;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.427408 0.000000 5.627536 9.948167 0.000000 9.948012 5.627931 14.309039 0.000000 3.674116 5.842934 4.128951 10.428701 0.000000 5.842676 3.674717 10.428823 4.128995 6.766491 0.000000 2.816139 4.108816 6.122567 8.757518 2.414775 5.034065 0.000000 4.108845 2.816154 8.757537 6.122595 5.034010 2.414792 2.883514 0.000000 3.176221 5.290887 4.867191 10.179546 1.482546 6.491888 1.510360 4.393504 0.000000 5.290996 3.176151 10.179623 4.867217 6.491839 1.482533 4.393508 1.510361 5.903584 0.000000 1.826230 4.601484 6.489903 8.469221 3.286201 4.477418 1.414606 2.451378 2.574275 3.827919 0.000000 4.601489 1.826226 8.469294 6.490027 4.477534 3.286484 2.451366 1.414613 3.827863 2.574230 2.775966 0.000000 4.114489 2.771141 7.262327 7.825157 3.255915 4.512989 1.416989 2.470222 2.531430 3.869216 2.414865 1.404974 0.000000 2.771174 4.114497 7.825086 7.262257 4.512767 3.255711 2.470221 1.416991 3.869250 2.531495 1.404985 2.414866 2.811593 0.000000 4.420295 7.260916 2.795181 11.885893 1.475181 8.200494 3.744972 6.463157 2.469197 7.928301 4.510084 5.926963 4.655855 5.823546 0.000000 7.260759 4.420705 11.885990 2.795163 8.200421 1.475171 6.463169 3.744990 7.928291 2.469235 5.926893 4.510237 5.823654 4.655757 9.640742 0.000000 3.962380 8.179421 1.893705 12.436749 2.449019 8.538712 4.331718 6.883325 3.238715 8.294715 4.653647 6.645141 5.506351 5.968027 1.532706 9.998760 0.000000 8.179149 3.962526 12.436864 1.893703 8.538656 2.449126 6.883167 4.331476 8.294537 3.238354 6.644913 4.653542 5.967930 5.506073 9.998751 1.532723 10.564793 0.000000 4.197620 5.236301 5.305270 10.484653 2.121500 7.041979 2.164362 4.883232 1.109379 6.371942 3.436583 4.052488 2.666534 4.606051 2.847920 8.421777 3.917285 8.620791 0.000000 2.731514 6.148985 4.453052 10.901724 2.139586 7.072194 2.162258 4.907779 1.107893 6.390614 2.745229 4.574756 3.396657 4.125544 2.627700 8.524625 2.944587 9.030973 1.803007 0.000000 5.236674 4.197356 10.484894 5.305266 7.042037 2.121461 4.883309 2.164389 6.372046 1.109379 4.052708 3.436477 4.606000 2.666790 8.421925 2.847982 8.621185 3.916880 6.918226 6.689834 0.000000 6.149160 2.730924 10.901617 4.453077 7.071964 2.139560 4.907632 2.162185 6.390435 1.107895 4.574786 2.744890 4.125246 3.396764 8.524422 2.627739 9.031006 2.943901 6.689527 6.937921 1.803072 0.000000 4.987116 2.877861 7.339026 8.282658 3.335883 5.323983 2.172439 3.454820 2.722806 4.744467 3.411172 2.171342 1.094053 3.905574 4.612525 6.543391 5.713060 6.464671 2.441891 3.710737 5.560685 4.831628 0.000000 2.877906 4.987135 8.282526 7.338888 5.323658 3.335469 3.454820 2.172444 4.744519 2.722914 2.171352 3.411178 3.905576 1.094056 6.543214 4.612317 6.464685 5.712714 5.560796 4.832016 2.442334 3.711014 4.999568 0.000000 5.325447 7.598540 3.018517 12.108450 2.068466 8.585099 4.476697 7.043791 3.329567 8.465407 5.296727 6.423380 5.187659 6.522000 1.102390 9.982606 2.179115 10.244308 3.580000 3.676846 9.045343 9.045489 5.017858 7.262283 0.000000 4.892365 7.528391 2.942422 12.465084 2.148174 8.831772 4.053461 6.906532 2.580676 8.407573 4.956635 6.264753 4.905571 6.313514 1.108812 10.270626 2.188575 10.574155 2.588497 2.591476 8.892762 8.912715 4.722201 7.081598 1.798178 0.000000 7.598370 5.325694 12.108456 3.018210 8.584811 2.068393 7.043706 4.476708 8.465276 3.329729 6.423278 5.296771 6.521974 5.187590 9.982423 1.102388 10.244146 2.179088 9.045030 9.045675 3.580457 3.676937 7.262290 5.017746 10.265421 10.701594 0.000000 7.528439 4.893056 12.465271 2.942614 8.831897 2.148169 6.906806 4.053765 8.407832 2.581024 6.264917 4.957087 6.313911 4.905703 10.270807 1.108816 10.574337 2.188595 8.892973 8.913150 2.588674 2.592179 7.082061 4.722178 10.701939 10.845766 1.798189 0.000000 3.215953 8.101859 2.439731 12.352532 2.755294 8.351917 4.054629 6.562281 3.046519 7.964396 4.182174 6.457248 5.369954 5.519185 2.207301 9.823393 1.099689 10.487274 3.815312 2.414372 8.173670 8.713724 5.709369 5.934708 3.113207 2.579894 10.114973 10.295893 0.000000 3.994599 8.263571 2.437882 12.119547 2.756900 8.231620 4.585004 6.839705 3.773596 8.163847 4.719242 6.722350 5.723542 5.902307 2.193714 9.661373 1.098542 10.280785 4.586748 3.625966 8.485148 8.978862 6.025884 6.304944 2.496956 3.110031 9.794847 10.287377 1.806520 0.000000 8.102006 3.216631 12.353219 2.439683 8.352559 2.755750 6.562653 4.054751 7.964784 3.046258 6.457461 4.182575 5.519652 5.370024 9.824049 2.207388 10.487916 1.099700 8.173875 8.714126 3.814698 2.413601 5.935297 5.709282 10.115803 10.296353 3.113249 2.579833 10.375550 10.316798 0.000000 8.262815 3.993961 12.119234 2.437895 8.230983 2.756787 6.838903 4.584188 8.163007 3.772817 6.721573 4.718421 5.901492 5.722775 9.660807 2.193709 10.280265 1.098540 8.483976 8.978223 4.586152 3.624672 6.304183 6.025162 9.794475 10.286628 2.497034 3.110051 10.315630 9.944392 1.806532 0.000000 C12H14Cl4O2 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 0 317.93919999999986 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,7,8,11,12,3,4,1,2,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,9.3,10.3,11.3,12.3/rA:32ClClClClOOC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;s1s7;s2s8;s7s12;s8s11;s5;s6;s3s15;s4s16;s9;s9;s10;s10;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6267027 0.0807550 0.0774428 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= 11628 NPrTT= 55694 LenC2= 8994 LenP2D= 27164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.93D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2454.95686235871 -2454.97705746045 -0.020195101734 -2455.15066581855 -0.173608358103 -2455.15951984784 -0.008854029289 -2455.18931137425 -0.029791526415 -2455.19002438327 -0.000713009014 -2455.19007541135 -0.000051028082 -2455.19014227478 -0.000066863429 -2455.19014193744 0.000000337337 -2455.19014277498 -0.000000837536 -2455.19014291192 -0.000000136937 -2455.19014292779 -0.000000015868 -2455.19014292873 -0.000000000940 -2455.19014292880 -0.000000000069 -2455.19014292881 -0.000000000011 -2455.19014293 15 2.447016452029e+03 -9.204969255211e+03 2.603563877490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206024. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.33D-14 1.01D-09 XBig12= 4.04D+02 8.54D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.33D-14 1.01D-09 XBig12= 8.81D+01 2.30D+00. 96 vectors produced by pass 2 Test12= 1.33D-14 1.01D-09 XBig12= 3.92D-01 8.47D-02. 96 vectors produced by pass 3 Test12= 1.33D-14 1.01D-09 XBig12= 6.81D-04 2.14D-03. 74 vectors produced by pass 4 Test12= 1.33D-14 1.01D-09 XBig12= 1.05D-07 3.44D-05. 10 vectors produced by pass 5 Test12= 1.33D-14 1.01D-09 XBig12= 8.96D-12 2.36D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.01D-09 XBig12= 2.06D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 470 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.631 -13.147 159.727 -0.005 0.006 103.358 432.114 -33.598 301.308 -0.015 0.016 161.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2007.900S Sat Dec 2 15:08:23 2017 -100.72529 -100.72528 -100.69092 -100.69091 -18.78493 -18.78492 -9.99195 -9.99193 -9.97264 -9.97263 -9.96438 -9.96438 -9.95931 -9.95930 -9.95703 -9.95701 -9.94610 -9.94608 -9.20424 -9.20423 -9.16950 -9.16949 -7.02996 -7.02995 -7.01626 -7.01625 -7.01599 -7.01598 -6.99524 -6.99523 -6.98172 -6.98171 -6.98142 -6.98141 -0.95008 -0.94995 -0.84587 -0.81315 -0.77532 -0.77525 -0.76925 -0.74751 -0.69650 -0.68562 -0.66915 -0.64740 -0.61206 -0.58547 -0.56604 -0.56193 -0.54041 -0.48367 -0.48073 -0.45953 -0.45941 -0.45389 -0.44120 -0.43121 -0.41903 -0.41233 -0.40965 -0.39687 -0.38448 -0.38021 -0.37399 -0.37228 -0.36400 -0.35951 -0.34752 -0.34717 -0.33938 -0.33425 -0.29419 -0.29151 -0.29077 -0.28661 -0.28254 -0.26248 -0.26058 -0.25967 -0.25555 -0.25552 -0.23686 -0.22656 -0.22551 -0.08678 -0.07125 -0.03964 -0.03760 -0.03425 -0.03296 0.03009 0.06672 0.07512 0.07624 0.07891 0.08651 0.09075 0.09230 0.10272 0.11237 0.11451 0.13172 0.13215 0.14592 0.14975 0.15351 0.16152 0.16357 0.17875 0.18477 0.19424 0.20120 0.20321 0.21187 0.21897 0.22551 0.23456 0.24227 0.25520 0.27361 0.27487 0.27656 0.28297 0.29015 0.29112 0.30105 0.30733 0.31199 0.32193 0.32237 0.33160 0.33983 0.35873 0.36316 0.36597 0.37454 0.38049 0.38647 0.38705 0.38896 0.40224 0.40517 0.41200 0.42561 0.45698 0.46018 0.49344 0.51252 0.51808 0.53460 0.53959 0.55334 0.59096 0.61164 0.61935 0.64439 0.66448 0.68431 0.69018 0.69274 0.69928 0.70124 0.71063 0.71333 0.72123 0.74610 0.75985 0.76836 0.77850 0.81213 0.81521 0.82693 0.85151 0.86137 0.87647 0.88220 0.89708 0.90127 0.91941 0.92621 0.95066 0.97840 0.98359 0.99493 1.01952 1.03068 1.05863 1.06353 1.07163 1.07704 1.08490 1.09476 1.13448 1.15048 1.15521 1.16073 1.16504 1.22991 1.26280 1.28130 1.34035 1.34832 1.41361 1.69077 1.70034 5.86515 5.86557 5.89358 5.89465 5.89989 5.90002 5.90261 5.90307 5.91463 5.91642 5.92608 5.93157 8.64008 8.64335 8.82118 8.84477 22.27761 22.44298 22.44478 22.48467 22.55761 22.55909 22.57668 22.58824 22.61116 22.65236 22.66646 22.76595 41.49857 41.49858 217.51182 217.51533 217.72836 217.75071 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 32 Cl Cl Cl Cl O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.049565 -0.049578 -0.071167 -0.071148 -0.264409 -0.264406 0.616383 0.616355 -0.430970 -0.430925 -0.343794 -0.343846 -0.361019 -0.360960 -0.231554 -0.231579 -0.563938 -0.563920 0.214557 0.210605 0.214556 0.210581 0.267832 0.267843 0.248297 0.208723 0.248303 0.208704 0.266326 0.283704 0.266298 0.283710 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl O O C C C C C C C C C C C C -0.049565 -0.049578 -0.071167 -0.071148 -0.264409 -0.264406 0.616383 0.616355 -0.005808 -0.005788 -0.343794 -0.343846 -0.093187 -0.093117 0.225466 0.225428 -0.013908 -0.013912 0.00000 -1.62207451e-04 6.34847391e-04 -1.19616412e+00 2.87630827e+02 -1.31465234e+01 1.59727489e+02 -5.41094975e-03 5.78029185e-03 1.03357610e+02 -4.3699 0.0014 0.0017 0.0017 2.9089 11.6732 13.1663 15.2093 24.9439 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6729 14.8614 24.7123 27.9602 43.8725 61.5257 66.3387 83.5442 94.0189 112.9649 127.1997 188.8109 192.0939 221.6783 240.6138 245.0934 254.3259 276.9234 280.6091 309.0924 309.7939 380.5288 381.8356 449.9102 450.1548 480.0045 526.4989 550.6157 656.8426 675.7858 678.9243 701.8787 708.1247 785.6482 785.6835 807.4561 853.5736 855.1632 891.9290 903.9273 933.7556 965.0487 985.3414 1003.5355 1014.5802 1022.8169 1023.6577 1050.2877 1056.3090 1056.3620 1172.9202 1178.0533 1185.6308 1195.0987 1202.7302 1247.1394 1253.0703 1253.5412 1261.1621 1270.2006 1270.5101 1348.7162 1352.2213 1357.3766 1376.5342 1377.2940 1379.1894 1457.5026 1457.5287 1470.1354 1470.1630 1477.6814 1479.9911 1480.6878 1556.2274 1613.3471 2960.7873 2961.1154 2988.3289 2988.4358 3021.1649 3021.2451 3070.2231 3070.2892 3087.5423 3087.5812 3158.8654 3158.9143 3161.5668 3163.9832 11.6499 8.6571 8.7700 11.9946 3.6329 4.6090 6.4776 5.7172 3.3045 4.6831 5.5928 6.4554 7.3043 5.6276 4.5603 3.5680 5.6985 3.6298 3.5830 3.0280 25.5123 7.6902 5.3053 3.0411 7.7012 3.0566 7.3539 5.2491 8.7260 6.3046 6.3344 4.0815 6.9545 1.1597 1.1591 3.4958 2.8147 3.0776 1.9561 1.7966 5.7333 1.9165 2.2973 4.0514 2.2625 1.3542 1.5102 3.3277 4.3691 4.3363 1.4341 1.3235 1.3785 1.0986 1.3364 3.5934 1.1592 1.2393 1.2152 1.1362 1.1488 1.3819 1.2124 2.0194 1.3326 5.0648 1.7526 1.0958 1.0962 1.0833 1.0834 3.1601 1.0935 1.1682 7.5444 8.7079 1.0577 1.0578 1.0647 1.0647 1.1047 1.1046 1.0579 1.0579 1.0998 1.0998 1.1117 1.1117 1.0924 1.0933 0.0009 0.0011 0.0032 0.0055 0.0041 0.0103 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