Gaussian 09 GINC-KIMIK2072 CBGUSER 000080658 EM64L-G09RevD.01 11-Jun-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 218.16559999999987 0 1 AuxInfo=1/0/N:15,14,12,11,9,13,8,7,10,6,5,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24SO1O1O1ONC3C3CC3C3C3CC3C3HHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s6;s4s6s8;s7;s8;s5s9;s11;s12s14;s9;s9;s11;s12;s13;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6962.inp" -scrdir="/scratch/" chk=000080658.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 5 5 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 2 3 6 7 10 13 24 9 10 8 11 10 12 13 16 17 14 18 15 19 20 21 15 22 23 1.4467 1.4468 1.7219 1.7421 1.2176 1.422 0.972 1.4697 1.4355 1.3947 1.3795 1.4762 1.3841 1.5177 1.0957 1.0948 1.3955 1.0837 1.3989 1.0846 1.0941 1.094 1.4072 1.0868 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 13 1 1 9 1 1 8 7 7 10 6 6 6 13 13 16 4 4 6 7 7 14 8 8 15 5 5 5 9 9 20 11 11 15 12 12 14 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 3 6 7 6 7 7 24 9 10 10 8 11 11 10 12 12 13 16 17 16 17 17 6 8 8 14 18 18 15 19 19 9 20 21 20 21 21 15 22 22 14 23 23 123.3734 110.2945 108.3264 110.3167 108.34 91.4301 107.431 119.6113 114.8281 125.5596 112.1153 125.1205 122.7642 114.0244 120.3405 125.6351 109.6013 108.7459 110.09 110.5622 110.5438 107.2544 126.8969 125.5011 107.6019 117.165 121.9356 120.8994 118.0097 121.684 120.3063 109.3985 107.9075 108.6928 110.1062 112.5079 108.1079 120.7917 119.7405 119.4678 120.9289 119.6287 119.4424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 6 6 24 24 24 1 1 1 10 10 10 1 1 9 9 1 1 11 11 1 1 8 8 7 7 12 12 7 7 10 10 6 6 6 16 16 16 17 17 17 7 7 18 18 8 8 19 19 11 11 22 22 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 9 9 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 9 10 9 10 9 10 8 11 8 11 8 11 9 20 21 13 16 17 13 16 17 4 8 4 8 10 12 10 12 14 18 14 18 4 6 4 6 15 19 15 19 5 20 21 5 20 21 5 20 21 15 22 15 22 14 23 14 23 12 23 12 23 -69.6228 110.0378 70.0469 -110.2926 -179.7788 -0.1182 -111.8779 68.1041 112.0434 -67.9746 0.0698 -179.9482 68.9186 -171.2935 -54.2832 -88.4844 150.5469 33.3113 91.8943 -29.0744 -146.31 -179.7737 0.129 -0.1365 179.7663 -0.0078 179.9997 -179.9903 0.0173 -179.9985 0.016 -0.0184 179.9961 179.8297 -0.0747 -0.1783 179.9172 -0.0071 179.9913 -179.9986 -0.0002 -61.5353 -179.9628 59.376 58.3284 -60.0992 179.2397 176.9415 58.514 -62.1472 0.0102 -179.9901 179.9958 -0.0044 -0.0006 179.99 -179.9991 -0.0085 -0.001 -179.9916 179.9992 0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 140 144 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5856 LenP2D= 19658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.80D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00423 0.01255 0.01335 0.01503 0.01693 0.01896 0.02040 0.02079 0.02086 0.02165 0.02202 0.02239 0.02263 0.03921 0.04077 0.05444 0.06000 0.06232 0.08283 0.09672 0.10292 0.10511 0.11914 0.12544 0.13539 0.14718 0.15937 0.15989 0.16000 0.16009 0.20689 0.21675 0.22000 0.22947 0.23235 0.24201 0.24547 0.25033 0.25348 0.27371 0.27812 0.31189 0.34130 0.34241 0.34357 0.34386 0.34507 0.35177 0.35182 0.35375 0.35449 0.35563 0.38068 0.40749 0.42908 0.44580 0.44914 0.46014 0.47616 0.48778 0.53645 0.59957 0.65358 0.93635 0.96201 RFO step: Lambda=-6.78288384D-08. 1 2 3 0.00142021 0.00000197 0.00000000 0.00000129 0.00000075 0.00000075 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 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 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 3.05961 3.08645 3.57402 3.55457 2.38484 2.74585 1.88851 2.78712 2.63900 2.65350 2.63941 2.83782 2.66380 2.92457 2.08880 2.09408 2.68167 2.06668 2.67255 2.06855 2.08548 2.10122 2.67783 2.06837 2.06831 2.05733 1.96006 1.98373 1.90028 1.94727 1.54994 1.88867 2.11786 1.97788 2.18709 1.91814 2.18817 2.17687 2.04212 2.06674 2.17431 1.98294 1.84009 1.91846 1.91497 1.91117 1.89338 2.15994 2.18659 1.93666 2.02784 2.13571 2.11963 2.07473 2.07498 2.13347 1.97639 1.85810 1.95341 1.86798 1.92423 1.87779 2.10791 2.08221 2.09306 2.11228 2.08663 2.08428 -1.10265 2.01192 1.20825 -1.96036 -3.11273 0.00185 -1.99482 1.15059 1.91071 -1.22707 -0.00674 3.13867 1.44372 -2.79159 -0.74439 -0.58087 -2.67836 1.56747 2.59113 0.49364 -1.54371 -3.13635 0.00327 -0.02303 3.11658 0.01040 -3.13683 -3.13498 0.00097 3.13671 -0.00498 -0.00051 3.14098 3.13041 -0.00917 -0.00516 3.13844 -0.00024 3.14084 3.13525 -0.00685 -1.05015 -3.09223 1.15355 1.00445 -1.03763 -3.07503 3.08071 1.03863 -0.99877 -0.00065 3.14056 3.14104 -0.00093 -0.00088 3.14111 3.14124 0.00005 0.00136 -3.14063 -3.13986 0.00133 -0.00008 0.00001 0.00006 -0.00002 0.00006 -0.00008 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00005 0.00000 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00009 0.00022 -0.00029 0.00003 -0.00005 0.00008 0.00008 -0.00011 0.00001 0.00000 0.00005 -0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00027 0.00010 -0.00034 0.00002 0.00001 0.00012 -0.00006 -0.00005 0.00005 0.00002 -0.00008 -0.00002 0.00003 -0.00001 0.00017 0.00010 -0.00008 0.00004 -0.00020 -0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00005 -0.00001 0.00003 -0.00003 0.00000 0.00016 0.00001 -0.00011 -0.00013 0.00005 0.00001 -0.00001 -0.00003 0.00003 -0.00003 0.00000 0.00004 0.00003 0.00013 0.00007 0.00017 -0.00027 -0.00017 0.00008 0.00029 0.00023 0.00043 0.00015 0.00035 -0.00070 -0.00076 -0.00081 0.00196 0.00176 0.00175 0.00185 0.00165 0.00164 0.00007 0.00015 0.00018 0.00026 -0.00010 0.00012 -0.00030 -0.00008 -0.00022 -0.00019 0.00001 0.00004 0.00005 -0.00003 -0.00018 -0.00026 0.00006 0.00003 0.00029 0.00026 -0.00104 -0.00105 -0.00102 -0.00079 -0.00080 -0.00077 -0.00089 -0.00091 -0.00088 0.00009 0.00001 0.00006 -0.00002 0.00004 -0.00003 0.00007 0.00000 -0.00012 -0.00005 -0.00004 0.00003 -0.00010 0.00001 0.00010 -0.00003 0.00006 -0.00016 -0.00003 -0.00004 -0.00005 -0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00006 -0.00022 0.00004 0.00018 -0.00003 -0.00005 0.00014 -0.00004 -0.00009 0.00007 -0.00007 0.00000 -0.00008 0.00005 0.00003 0.00004 0.00001 0.00007 -0.00027 0.00014 0.00000 -0.00005 -0.00003 0.00008 -0.00003 0.00005 -0.00002 -0.00005 0.00001 0.00004 0.00013 -0.00013 0.00014 -0.00007 0.00001 -0.00011 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00071 -0.00049 -0.00065 -0.00043 -0.00047 -0.00025 0.00030 0.00026 0.00037 0.00033 0.00032 0.00028 -0.00011 -0.00021 -0.00034 0.00092 0.00123 0.00119 0.00068 0.00099 0.00095 0.00001 0.00012 0.00024 0.00035 -0.00033 -0.00004 -0.00030 -0.00001 0.00017 0.00003 0.00013 -0.00001 0.00026 0.00015 -0.00005 -0.00016 -0.00005 -0.00005 0.00027 0.00027 -0.00087 -0.00074 -0.00057 -0.00101 -0.00088 -0.00072 -0.00109 -0.00096 -0.00079 -0.00020 0.00004 -0.00005 0.00019 -0.00002 0.00005 -0.00002 0.00005 0.00015 0.00008 -0.00009 -0.00016 -0.00015 0.00010 0.00031 -0.00032 0.00009 -0.00021 0.00006 0.00004 -0.00016 0.00000 0.00002 0.00005 -0.00004 -0.00008 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00006 0.00007 0.00005 0.00014 -0.00017 -0.00001 -0.00004 0.00025 -0.00010 -0.00014 0.00012 -0.00005 -0.00008 -0.00009 0.00007 0.00002 0.00020 0.00010 -0.00002 -0.00023 -0.00006 -0.00001 0.00001 -0.00010 0.00009 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00003 0.00029 -0.00012 0.00003 -0.00021 0.00006 -0.00010 0.00001 -0.00005 0.00004 -0.00001 -0.00001 0.00002 -0.00068 -0.00036 -0.00058 -0.00026 -0.00074 -0.00043 0.00038 0.00055 0.00059 0.00076 0.00047 0.00063 -0.00081 -0.00097 -0.00115 0.00289 0.00299 0.00294 0.00253 0.00263 0.00259 0.00008 0.00027 0.00041 0.00061 -0.00043 0.00007 -0.00060 -0.00009 -0.00005 -0.00017 0.00014 0.00003 0.00031 0.00011 -0.00023 -0.00043 0.00001 -0.00002 0.00056 0.00053 -0.00190 -0.00179 -0.00159 -0.00180 -0.00169 -0.00148 -0.00198 -0.00187 -0.00167 -0.00011 0.00006 0.00001 0.00017 0.00002 0.00002 0.00005 0.00005 0.00003 0.00003 -0.00013 -0.00013 3.05946 3.08655 3.57433 3.55425 2.38493 2.74564 1.88857 2.78716 2.63884 2.65350 2.63944 2.83787 2.66376 2.92449 2.08880 2.09411 2.68165 2.06668 2.67256 2.06854 2.08548 2.10126 2.67784 2.06837 2.06830 2.05727 1.96013 1.98378 1.90042 1.94711 1.54993 1.88864 2.11811 1.97777 2.18696 1.91826 2.18812 2.17679 2.04202 2.06681 2.17434 1.98314 1.84019 1.91844 1.91474 1.91112 1.89338 2.15994 2.18649 1.93674 2.02787 2.13571 2.11961 2.07471 2.07497 2.13350 1.97668 1.85798 1.95344 1.86777 1.92429 1.87770 2.10792 2.08216 2.09311 2.11226 2.08662 2.08430 -1.10333 2.01156 1.20767 -1.96063 -3.11347 0.00142 -1.99444 1.15114 1.91130 -1.22631 -0.00627 3.13931 1.44292 -2.79257 -0.74554 -0.57798 -2.67537 1.57042 2.59367 0.49627 -1.54113 -3.13627 0.00354 -0.02262 3.11719 0.00996 -3.13676 -3.13558 0.00088 3.13666 -0.00515 -0.00037 3.14100 3.13072 -0.00906 -0.00539 3.13802 -0.00023 3.14082 3.13581 -0.00633 -1.05206 -3.09402 1.15196 1.00265 -1.03932 -3.07652 3.07873 1.03676 -1.00044 -0.00076 3.14062 3.14105 -0.00076 -0.00086 3.14113 3.14129 0.00010 0.00139 -3.14060 -3.13999 0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000017 0.006993 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.650938e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 4 5 5 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 2 3 6 7 10 13 24 9 10 8 11 10 12 13 16 17 14 18 15 19 20 21 15 22 23 1.6191 1.6333 1.8913 1.881 1.262 1.453 0.9994 1.4749 1.3965 1.4042 1.3967 1.5017 1.4096 1.5476 1.1053 1.1081 1.4191 1.0936 1.4143 1.0946 1.1036 1.1119 1.417 1.0945 1.0945 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 13 1 1 9 1 1 8 7 7 10 6 6 6 13 13 16 4 4 6 7 7 14 8 8 15 5 5 5 9 9 20 11 11 15 12 12 14 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 3 6 7 6 7 7 24 9 10 10 8 11 11 10 12 12 13 16 17 16 17 17 6 8 8 14 18 18 15 19 19 9 20 21 20 21 21 15 22 22 14 23 23 117.8765 112.3031 113.6594 108.8778 111.5705 88.8048 108.2129 121.3445 113.3241 125.3113 109.9012 125.3729 124.7255 117.0047 118.4153 124.5791 113.614 105.4291 109.9197 109.7196 109.5022 108.4829 123.7552 125.2824 110.9623 116.1866 122.3673 121.4461 118.8735 118.8876 122.2388 113.2387 106.4614 111.922 107.0272 110.2501 107.5897 120.7743 119.302 119.9237 121.0246 119.555 119.4204 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 2 2 3 3 6 6 24 24 24 1 1 1 10 10 10 1 1 9 9 1 1 11 11 1 1 8 8 7 7 12 12 7 7 10 10 6 6 6 16 16 16 17 17 17 7 7 18 18 8 8 19 19 11 11 22 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 9 9 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 9 10 9 10 9 10 8 11 8 11 8 11 9 20 21 13 16 17 13 16 17 4 8 4 8 10 12 10 12 14 18 14 18 4 6 4 6 15 19 15 19 5 20 21 5 20 21 5 20 21 15 22 15 22 14 23 14 23 12 23 12 -63.1774 115.2745 69.2276 -112.3205 -178.3461 0.1058 -114.2947 65.924 109.4754 -70.3059 -0.3859 179.8328 82.7193 -159.9465 -42.6503 -33.2811 -153.4585 89.8095 148.461 28.2836 -88.4483 -179.6994 0.1874 -1.3196 178.5671 0.5957 -179.7273 -179.6213 0.0557 179.7203 -0.2854 -0.0294 179.9648 179.3593 -0.5254 -0.2957 179.8196 -0.0139 179.9568 179.6366 -0.3927 -60.1693 -177.1719 66.0936 57.5506 -59.452 -176.1865 176.5115 59.5089 -57.2255 -0.0375 179.9411 179.9682 -0.0532 -0.0504 179.9725 179.9799 0.0028 0.0778 -179.9451 -179.9006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.16559999999987 AuxInfo=1/0/N:15,14,12,11,9,13,8,7,10,6,5,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24SO1O1O1ONC3C3CC3C3C3CC3C3HHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s6;s4s6s8;s7;s8;s5s9;s11;s12s14;s9;s9;s11;s12;s13;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446742 0.000000 1.446835 2.547410 0.000000 3.844928 4.673641 4.678059 0.000000 4.129410 5.222108 4.060837 3.164206 0.000000 1.721942 2.605048 2.605468 2.375273 2.848006 0.000000 1.742135 2.590963 2.591254 3.563653 4.809485 2.479891 0.000000 2.609547 3.505421 3.507042 2.397792 4.353121 2.349732 1.394710 0.000000 2.761495 3.311862 3.315964 3.029308 2.399808 1.469658 3.914621 3.776562 0.000000 2.664844 3.569162 3.571616 1.217636 3.184888 1.435455 2.408479 1.476188 2.583434 0.000000 2.775467 3.308704 3.308038 4.801497 6.077552 3.843298 1.379493 2.435298 5.250505 3.716413 0.000000 3.930488 4.730321 4.731782 2.992689 5.349992 3.687311 2.410648 1.384106 5.060801 2.544741 2.840640 0.000000 3.489856 4.352163 3.419891 3.696834 1.421966 2.441301 4.639254 4.519545 1.517725 3.381515 5.914376 5.743513 0.000000 4.027916 4.574232 4.573997 5.112900 6.822458 4.769241 2.368188 2.772270 6.233396 4.240604 1.395521 2.441513 6.891522 0.000000 4.478617 5.155794 5.156466 4.376588 6.513574 4.707595 2.745781 2.385676 6.155135 3.787493 2.436879 1.398948 6.819563 1.407224 0.000000 3.628462 4.038052 4.350950 2.742345 2.654503 2.096537 4.522399 4.095923 1.095700 2.716558 5.889103 5.236445 2.161528 6.728296 6.455435 0.000000 2.827913 2.937626 3.398147 3.977427 3.351583 2.112811 4.272803 4.411736 1.094841 3.406495 5.509990 5.749440 2.160649 6.625944 6.725976 1.763770 0.000000 2.997878 3.290231 3.288445 5.715926 6.658569 4.410732 2.158483 3.421896 5.704578 4.566250 1.083724 3.924362 6.321797 2.162227 3.422894 6.455898 5.792874 0.000000 4.767726 5.574044 5.575903 2.810575 5.461285 4.182145 3.404301 2.160823 5.407709 2.827427 3.925213 1.084623 6.051319 3.423621 2.159819 5.388225 6.202818 5.008936 0.000000 4.426782 5.101711 4.330265 4.499198 2.043459 3.393277 5.683261 5.556932 2.154563 4.337601 6.960876 6.773330 1.094080 7.964451 7.884029 2.499897 2.489135 7.325050 7.022271 0.000000 3.224948 4.180211 2.730966 4.351242 2.053314 2.723144 4.488699 4.648752 2.184424 3.793282 5.626914 5.904584 1.094045 6.697804 6.815176 3.088098 2.547592 5.887882 6.361707 1.771441 0.000000 4.921500 5.352084 5.351389 6.188490 7.849246 5.810385 3.360036 3.858946 7.265377 5.327184 2.152550 3.418596 7.899648 1.086834 2.160147 7.791024 7.603590 2.491235 4.310964 8.972995 7.635734 0.000000 5.564981 6.213201 6.213830 5.099470 7.373248 5.721430 3.832553 3.373971 7.147216 4.688265 3.414091 2.154475 7.789175 2.159913 1.086882 7.373841 7.756811 4.312269 2.483616 8.847340 7.816508 2.476130 0.000000 3.669613 4.916725 3.580552 2.784263 0.972017 2.528357 4.088472 3.609841 2.621158 2.645349 5.296561 4.548142 1.948047 5.968233 5.654036 3.014273 3.613986 5.924291 4.714529 2.837822 2.251905 6.979032 6.502557 0.000000 0.9271139 0.4791791 0.3657805 -14.06714 -10.04508 -9.96630 -9.96289 -9.95764 -9.95698 -9.95194 -9.95050 -9.94934 -9.94882 -7.96211 -5.98177 -5.97956 -5.97709 -1.12302 -1.01221 -1.00050 -0.95145 -0.90948 -0.84522 -0.77061 -0.74449 -0.70349 -0.67654 -0.62911 -0.61033 -0.58426 -0.56079 -0.51313 -0.48700 -0.48575 -0.47490 -0.45928 -0.45144 -0.43950 -0.43610 -0.42294 -0.40710 -0.40371 -0.38114 -0.37880 -0.36993 -0.36741 -0.35903 -0.31625 -0.30770 -0.30668 -0.29005 -0.27819 -0.27605 -0.26866 -0.25830 -0.25010 -0.21905 -0.11665 -0.08840 -0.04744 -0.02213 0.00073 0.01936 0.04539 0.06881 0.08617 0.09456 0.09989 0.10563 0.11376 0.11723 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57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.36013 -18.78290 -18.78260 -18.78198 -18.75806 -14.06714 -10.04508 -9.96630 -9.96289 -9.95764 -9.95698 -9.95194 -9.95050 -9.94934 -9.94882 -7.96211 -5.98177 -5.97956 -5.97709 -1.12302 -1.01221 -1.00050 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0.01782 0.04882 0.02014 0.00954 -0.02177 0.03601 -0.04018 0.00184 -0.03033 0.01427 -0.00080 1 S 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74091 1.22756 0.97521 1.00575 1.14942 0.40148 1.80025 1.79846 1.80085 0.20841 0.20871 0.20704 0.75478 0.72634 0.76328 0.50804 0.44029 0.22830 1.13258 0.85899 0.96375 1.01491 1.21699 1.15399 1.02447 0.46553 0.36227 0.30859 1.13257 0.85901 0.96174 1.01538 1.21483 1.20556 0.97931 0.45592 0.40236 0.28621 1.13249 0.85915 0.97805 0.84176 1.29051 1.08196 1.02151 0.39025 0.21692 0.34652 1.13229 0.85954 0.94538 0.89274 1.08268 1.10419 1.27848 0.29110 0.35777 0.46655 1.15928 0.83088 0.80853 0.80561 0.96571 0.92463 1.17803 0.23438 0.14853 0.48940 1.17417 0.81366 0.75112 0.53508 0.90994 0.92531 0.85834 -0.00748 -0.07467 0.21703 1.17427 0.81377 0.75583 0.45135 0.92481 0.91995 0.80510 -0.02571 -0.23768 0.21059 1.17429 0.81419 0.73976 0.60740 0.73519 0.98757 0.93460 0.03484 0.21218 0.10235 1.17447 0.81388 0.79159 0.15407 0.90494 0.85045 0.76370 0.12736 0.04012 0.15758 1.17433 0.81404 0.75683 0.51574 0.90858 0.96898 0.76278 -0.04861 0.19179 0.19290 1.17435 0.81399 0.75755 0.54003 0.91525 0.96740 0.74892 0.03465 0.17833 0.19826 1.17433 0.81427 0.74733 0.58092 0.95600 0.79215 0.87659 0.18562 0.08100 0.10975 1.17441 0.81412 0.76139 0.51416 0.94162 0.91974 0.75138 0.12519 -0.01826 0.22347 1.17441 0.81412 0.76051 0.51972 0.93766 0.92769 0.74784 0.09027 0.01763 0.21785 0.50781 0.21537 0.51298 0.24949 0.51477 0.20837 0.51328 0.20106 0.51864 0.25250 0.51859 0.25210 0.51672 0.23063 0.51723 0.23262 0.49881 0.14986 4.4442 0.0323 -0.1438 4.4466 -78.0382 -107.2313 -101.0349 8.3999 -7.9402 1.2227 17.3966 -11.7965 -5.6000 8.3999 -7.9402 1.2227 73.1734 43.7883 1.0993 49.8260 -16.9791 12.9693 5.3604 23.7805 -8.4619 -0.6011 -2260.4089 -1197.4850 -360.8640 101.0152 -126.2581 13.2706 11.8928 -1.7202 11.1763 -604.4326 -517.8840 -284.9435 37.1904 -16.1404 -6.7569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.16559999999987 AuxInfo=1/0/N:15,14,12,11,9,13,8,7,10,6,5,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24SO1O1O1ONC3C3CC3C3C3CC3C3HHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s6;s4s6s8;s7;s8;s5s9;s11;s12s14;s9;s9;s11;s12;s13;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.619076 0.000000 1.633277 2.786013 0.000000 3.983024 4.993241 4.921015 0.000000 3.493850 4.469366 2.850285 4.659390 0.000000 1.891287 2.919345 2.871141 2.345503 3.027750 0.000000 1.880997 2.933231 2.909415 3.664800 4.870672 2.639453 0.000000 2.703329 3.821776 3.761087 2.457050 4.974545 2.388693 1.404170 0.000000 2.941813 3.583277 3.570828 2.954379 2.506189 1.474881 4.088951 3.814791 0.000000 2.760187 3.857982 3.791415 1.262002 4.098601 1.396499 2.478256 1.501709 2.550792 0.000000 2.920744 3.642680 3.641758 4.917013 6.020438 4.025230 1.396718 2.481315 5.456353 3.805761 0.000000 4.052568 5.079712 5.012960 3.033481 6.244585 3.731231 2.417129 1.409623 5.089550 2.577783 2.872055 0.000000 3.204401 3.759913 3.182828 4.354481 1.453043 2.529631 4.772941 4.846458 1.547614 3.805997 6.019488 6.196942 0.000000 4.190933 4.941014 4.918543 5.206509 7.097804 4.926306 2.390387 2.825353 6.400076 4.322854 1.419079 2.464537 7.143314 0.000000 4.629570 5.529218 5.478798 4.437908 7.189414 4.807648 2.760723 2.431550 6.245968 3.846667 2.465685 1.414251 7.214490 1.417049 0.000000 3.794932 4.623772 4.290970 2.579282 2.755721 2.065068 4.639248 4.070243 1.105344 2.632868 6.030221 5.177788 2.184330 6.812276 6.453779 0.000000 3.424557 3.595437 4.322496 3.355407 3.444177 2.125304 4.569859 4.299502 1.108139 3.064865 5.903578 5.529657 2.183608 6.839431 6.680377 1.796213 0.000000 3.131101 3.573058 3.607625 5.844637 6.278919 4.619065 2.186857 3.472341 5.956561 4.664097 1.093638 3.965660 6.295061 2.197528 3.463266 6.650941 6.380348 0.000000 4.860036 5.894878 5.815595 2.773431 6.640317 4.148266 3.406690 2.162425 5.339408 2.804537 3.966459 1.094627 6.577471 3.467763 2.202262 5.219407 5.745477 5.059991 0.000000 4.278353 4.666365 4.244383 4.956566 2.058651 3.442029 5.832236 5.803627 2.147852 4.625489 7.102215 7.118560 1.103589 8.203563 8.207190 2.472731 2.471204 7.385856 7.398850 0.000000 2.906678 3.064278 2.909278 4.993634 2.134031 2.852853 4.701921 5.058080 2.196061 4.242616 5.824218 6.461077 1.111917 7.070976 7.335708 3.106777 2.510122 5.929798 6.983208 1.787714 0.000000 5.088997 5.709140 5.698159 6.287945 8.042967 5.982359 3.388994 3.919828 7.452071 5.417209 2.175345 3.451766 8.128623 1.094533 2.180242 7.892342 7.879111 2.525395 4.370949 9.203617 7.991024 0.000000 5.723005 6.595211 6.540322 5.146163 8.188149 5.812386 3.855180 3.423864 7.220904 4.743941 3.450615 2.173722 8.242048 2.174780 1.094501 7.344629 7.637982 4.361384 2.538188 9.212769 8.404826 2.500691 0.000000 2.887291 3.999651 1.934941 4.733497 0.999357 2.910413 4.231376 4.546987 2.868224 3.956728 5.258674 5.816637 2.004435 6.381194 6.612612 3.290798 3.825525 5.435309 6.346702 2.868341 2.297700 7.271081 7.629815 0.000000 0.9334294 0.4271088 0.3390172 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 32219 LenC2= 5802 LenP2D= 19271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.78D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1100.26588578014 -1099.46963518677 0.796250593370 -1100.54581688020 -1.076181693430 -1100.60864881920 -0.062831938998 -1100.82136636183 -0.212717542631 -1100.86181913627 -0.040452774439 -1100.87136737517 -0.009548238901 -1100.87250568530 -0.001138310129 -1100.87263752178 -0.000131836474 -1100.87264841789 -0.000010896109 -1100.87265176188 -0.000003343995 -1100.87265525932 -0.000003497444 -1100.87265497140 0.000000287922 -1100.87265543191 -0.000000460509 -1100.87265550535 -0.000000073436 -1100.87265554962 -0.000000044273 -1100.87265555054 -0.000000000920 -1100.87265555063 -0.000000000090 -1100.87265555068 -0.000000000051 -1100.87265555064 0.000000000041 -1100.87265555 20 1.098699838073e+03 -4.959769771654e+03 1.574484402141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74846988e+00 1.27095110e-02 -5.65726993e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.039515876 0.114061146 0.008948908 0.000340617 -0.113817765 0.148260880 -0.057249367 -0.078910135 -0.161304175 -0.023184866 0.045797382 0.011954883 -0.014859003 0.022959761 -0.010664279 -0.024686216 0.050859439 0.014016852 0.033695864 0.026774811 -0.003633988 -0.004147835 -0.006253625 0.000211024 0.002511658 -0.004733171 0.003471479 0.006473102 -0.045514094 -0.005343807 0.002162438 -0.010870554 -0.001663688 0.008720019 0.010546502 -0.000539008 -0.009018105 -0.008438962 0.000062809 0.012620885 0.004575004 -0.001851303 0.008967390 0.000780096 -0.001587228 0.000778393 0.006012765 0.001143371 0.001472455 -0.007790703 0.005461176 0.000816568 -0.007415092 -0.000980735 -0.004312135 0.005898209 0.001534004 -0.005716824 0.002252222 0.001376672 0.001875631 -0.013279610 -0.000246343 0.004846318 -0.002068956 -0.001137722 0.004348095 0.003040434 -0.000450758 0.014029044 0.005534895 -0.007039020 0.161304175 0.036851326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1100.95799925206 -1100.95805111073 -0.000051858673 -1100.95804693860 0.000004172134 -1100.95805209076 -0.000005152157 -1100.95817273859 -0.000120647837 -1100.95817192003 0.000000818564 -1100.95817288359 -0.000000963561 -1100.95817300986 -0.000000126267 -1100.95817310535 -0.000000095495 -1100.95817311678 -0.000000011430 -1100.95817311693 -0.000000000145 -1100.95817311703 -0.000000000103 -1100.95817311705 -0.000000000022 -1100.95817311705 0.000000000003 -1100.95817312 14 1.096689240157e+03 -4.872411232285e+03 1.532431592818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.339729 -18.804365 -18.802746 -18.777596 -18.747778 -14.079154 -10.045085 -9.996560 -9.976729 -9.971861 -9.963690 -9.961013 -9.959824 -9.957724 -9.955930 -7.930359 -5.949748 -5.949245 -5.947388 -1.014976 -0.985452 -0.923455 -0.912452 -0.882961 -0.841488 -0.761866 -0.743005 -0.699165 -0.681621 -0.626014 -0.593909 -0.582816 -0.552110 -0.511834 -0.489991 -0.477308 -0.463789 -0.455823 -0.446435 -0.439517 -0.435040 -0.424153 -0.399005 -0.396497 -0.381096 -0.371617 -0.370156 -0.363564 -0.360321 -0.297584 -0.295634 -0.289619 -0.282063 -0.279899 -0.268784 -0.264695 -0.249440 -0.243492 -0.214852 -0.130389 -0.124065 -0.099781 -0.087779 -0.033398 -0.031159 0.009270 0.066248 0.071675 0.078559 0.090185 0.099090 0.101040 0.109482 0.110369 0.117692 0.149243 0.162055 0.164672 0.174313 0.177159 0.182377 0.206425 0.213651 0.223582 0.227445 0.230337 0.254065 0.258088 0.271844 0.288273 0.291983 0.302289 0.311653 0.318403 0.323263 0.325872 0.336334 0.341520 0.348304 0.356091 0.360353 0.382397 0.397220 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2.802310 2.806683 2.862279 2.866695 2.917557 3.091456 4.766493 3.819550 3.001467 4.544668 5.011457 5.045000 13.873906 13.862304 13.797662 29.782262 57.410112 57.408700 57.408829 57.404057 57.399700 57.380238 57.392613 57.399753 57.387506 80.072857 105.856400 105.854373 105.849959 105.843481 495.442921 1.096689240157D+03 PT3322.700S 2017-06-11T21:36:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O N C C C C C C C C C H H H H H H H H H 1.054926 -0.502074 -0.512888 -0.159136 -0.410722 -0.544974 -0.102507 0.207715 -0.342357 0.221841 -0.237378 -0.328731 -0.317962 -0.207212 -0.207705 0.276825 0.237524 0.276852 0.285652 0.228861 0.229314 0.252647 0.250156 0.351333 0.00000 -14.07915 -10.04509 -9.99656 -9.97673 -9.97186 -9.96369 -9.96101 -9.95982 -9.95772 -9.95593 -7.93036 -5.94975 -5.94924 -5.94739 -1.01498 -0.98545 -0.92345 -0.91245 -0.88296 -0.84149 -0.76187 -0.74301 -0.69917 -0.68162 -0.62601 -0.59391 -0.58282 -0.55211 -0.51183 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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 -88.33973 -18.80437 -18.80275 -18.77760 -18.74778 -14.07915 -10.04509 -9.99656 -9.97673 -9.97186 -9.96369 -9.96101 -9.95982 -9.95772 -9.95593 -7.93036 -5.94975 -5.94924 -5.94739 -1.01498 -0.98545 -0.92345 -0.91245 -0.88296 -0.84149 -0.76187 -0.74301 -0.69917 -0.68162 -0.62601 -0.59391 -0.58282 -0.55211 -0.51183 -0.48999 -0.47731 -0.46379 -0.45582 -0.44644 -0.43952 -0.43504 -0.42415 -0.39900 -0.39650 -0.38110 -0.37162 -0.37016 -0.36356 -0.36032 -0.29758 -0.29563 -0.28962 -0.28206 -0.27990 -0.26878 -0.26469 -0.24944 -0.24349 -0.21485 -0.13039 -0.12407 -0.09978 -0.08778 -0.03340 -0.03116 0.00927 0.06625 0.07167 0.07856 0.09018 0.09909 0.10104 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0.22163 0.28746 0.21164 -0.00908 -0.08645 0.10255 0.03964 0.05987 -0.00422 -0.35800 -0.19990 -0.05404 0.05555 0.14075 -0.14180 -0.11649 -0.02740 -0.09879 0.06510 -0.07265 0.40750 -0.14088 0.12710 0.31227 0.42061 -0.44237 -1.01615 0.16266 -0.02834 -0.71520 0.14372 -1.18446 0.42523 0.98346 1.38026 -0.83872 -0.76135 -0.12126 -1.14591 -0.05753 0.48405 -0.32708 1.04549 -0.08627 -0.17847 0.78039 -0.24869 0.10484 0.10573 0.07656 0.05913 -0.08590 -0.01446 0.00626 -0.04229 0.00207 0.01142 0.03555 -0.00055 0.00304 -0.00268 -0.00838 0.03344 -0.04273 -0.10053 0.00744 -0.01747 1 S 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74105 1.22734 0.97832 1.00461 1.13381 0.63475 1.79817 1.79562 1.79639 0.20956 0.20932 0.20839 0.70824 0.68117 0.69960 0.54723 0.40355 0.32617 1.13291 0.85883 0.98631 1.01582 1.22262 0.95023 1.07372 0.49293 0.33514 0.40188 1.13286 0.85891 0.97871 1.01676 1.18786 1.23450 0.83885 0.48663 0.49081 0.28645 1.13256 0.85912 0.97919 0.86124 1.29130 1.04065 1.03070 0.43495 0.24742 0.34915 1.13234 0.85951 0.94401 0.90650 1.17979 1.25902 1.00394 0.39424 0.49311 0.27687 1.15948 0.83076 0.82897 0.79281 0.95729 0.90680 1.12429 0.18541 0.21782 0.43934 1.17440 0.81370 0.74633 0.64806 0.82977 0.88967 0.86718 -0.01920 -0.04746 0.19716 1.17433 0.81383 0.75582 0.47453 0.92321 0.88948 0.80652 -0.03088 -0.23842 0.15516 1.17434 0.81423 0.74048 0.61402 0.73105 0.96912 0.93431 0.03789 0.16906 0.13366 1.17450 0.81397 0.79198 0.16791 0.89199 0.83623 0.77415 0.09300 0.04273 0.13659 1.17438 0.81409 0.75728 0.54271 0.89440 0.93734 0.78311 -0.03213 0.17781 0.20035 1.17440 0.81402 0.75821 0.55946 0.90266 0.93297 0.76865 0.02677 0.18159 0.20107 1.17439 0.81429 0.73929 0.62669 0.93966 0.91881 0.73393 0.19453 0.16025 0.05862 1.17444 0.81416 0.76148 0.52844 0.93143 0.89240 0.76927 0.11434 0.01531 0.20419 1.17443 0.81414 0.76043 0.52746 0.93877 0.89751 0.76173 0.10093 0.03653 0.18984 0.50278 0.21946 0.50921 0.25501 0.50839 0.21540 0.50740 0.20840 0.51405 0.25086 0.51183 0.26835 0.51229 0.23565 0.51289 0.23870 0.46964 0.15386 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 S O O O O N C C C C C C C C C H H H H H H H H H 0.896700 -0.470389 -0.512331 -0.226278 -0.449326 -0.442966 -0.099604 0.276415 -0.318165 0.276943 -0.249325 -0.319796 -0.360453 -0.205458 -0.201773 0.277760 0.235777 0.276202 0.284193 0.235080 0.219817 0.252060 0.248412 0.376505 0.00000 2.23647418e+00 5.20733895e-02 5.20906149e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6845 0.1324 1.3240 5.8382 -77.6971 -105.5783 -103.9288 2.1408 -11.5263 0.6345 18.0377 -9.8436 -8.1941 2.1408 -11.5263 0.6345 100.8714 30.7286 37.8219 39.0905 6.2144 41.4775 21.7452 7.3433 -4.5971 8.3799 -2519.1724 -1114.1671 -500.9038 -64.0427 -252.5315 -112.5469 -145.6144 -82.6410 -160.5362 -589.4249 -626.1942 -281.0334 -2.7177 -13.6797 -39.4338 0 -1100.9581731 2.756E-9 3.038E-5 13.4105528,-7.318462,-6.0920908,1.5916362,-8.5695384,0.4717722 C01 [X(C9H9N1O4S1)] 2.2364742 0.0520734 0.5209061 @ 0.000023716 -0.000076102 0.000011100 0.000026798 0.000056280 -0.000059114 -0.000003764 -0.000002403 -0.000018703 -0.000002679 0.000048553 0.000037534 -0.000055069 -0.000015766 0.000068127 -0.000019373 0.000060221 0.000035340 -0.000028760 0.000003613 0.000022566 0.000048648 0.000002346 0.000017306 0.000018048 -0.000020316 0.000010250 -0.000023089 -0.000118388 -0.000023256 -0.000008555 -0.000002292 -0.000033279 -0.000009919 0.000005092 0.000005069 0.000044084 0.000054005 -0.000080716 0.000001321 0.000002069 0.000002353 0.000002768 -0.000005596 -0.000008809 -0.000006789 0.000001141 -0.000003860 -0.000000401 0.000001311 0.000016071 0.000001415 0.000003472 -0.000018422 0.000001421 -0.000009787 0.000015807 -0.000000702 0.000000975 0.000013374 -0.000011549 -0.000003977 -0.000004148 -0.000002544 -0.000001509 -0.000020961 0.000001339 -0.000004137 0.000003108 0.000003634 0.000021195 0.000013260 218.16559999999987 AuxInfo=1/0/N:15,14,12,11,9,13,8,7,10,6,5,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24SO1O1O1ONC3C3CC3C3C3CC3C3HHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s6;s4s6s8;s7;s8;s5s9;s11;s12s14;s9;s9;s11;s12;s13;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000080658 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H9NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.16559999999987 0 1 AuxInfo=1/0/N:15,14,12,11,9,13,8,7,10,6,5,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24SO1O1O1ONC3C3CC3C3C3CC3C3HHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s6;s4s6s8;s7;s8;s5s9;s11;s12s14;s9;s9;s11;s12;s13;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7867.inp" -scrdir="/scratch/" chk=000080658-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000166 0.000054 0.025005 0.008269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.985877e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1142.3322305175 176 408 176 59 59 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 24 24 24 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 0 218.16559999999987 AuxInfo=1/0/N:15,14,12,11,9,13,8,7,10,6,5,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24SO1O1O1ONC3C3CC3C3C3CC3C3HHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s6;s4s6s8;s7;s8;s5s9;s11;s12s14;s9;s9;s11;s12;s13;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.619076 0.000000 1.633276 2.786013 0.000000 3.983024 4.993241 4.921015 0.000000 3.493850 4.469365 2.850285 4.659390 0.000000 1.891287 2.919344 2.871141 2.345503 3.027750 0.000000 1.880997 2.933231 2.909415 3.664800 4.870673 2.639453 0.000000 2.703329 3.821776 3.761087 2.457050 4.974545 2.388693 1.404170 0.000000 2.941813 3.583276 3.570827 2.954379 2.506190 1.474881 4.088951 3.814790 0.000000 2.760188 3.857983 3.791416 1.262001 4.098601 1.396500 2.478257 1.501710 2.550792 0.000000 2.920744 3.642680 3.641758 4.917013 6.020438 4.025230 1.396717 2.481315 5.456353 3.805761 0.000000 4.052569 5.079713 5.012960 3.033481 6.244585 3.731232 2.417130 1.409623 5.089550 2.577783 2.872056 0.000000 3.204400 3.759912 3.182828 4.354480 1.453043 2.529631 4.772941 4.846457 1.547613 3.805997 6.019488 6.196941 0.000000 4.190934 4.941014 4.918543 5.206509 7.097805 4.926306 2.390387 2.825354 6.400076 4.322855 1.419079 2.464538 7.143314 0.000000 4.629571 5.529219 5.478798 4.437908 7.189414 4.807648 2.760723 2.431550 6.245968 3.846668 2.465686 1.414251 7.214490 1.417049 0.000000 3.794932 4.623771 4.290970 2.579282 2.755721 2.065068 4.639248 4.070243 1.105345 2.632868 6.030221 5.177788 2.184330 6.812277 6.453780 0.000000 3.424557 3.595437 4.322496 3.355407 3.444177 2.125304 4.569859 4.299502 1.108139 3.064865 5.903578 5.529657 2.183608 6.839432 6.680377 1.796213 0.000000 3.131101 3.573058 3.607625 5.844638 6.278919 4.619066 2.186857 3.472341 5.956561 4.664098 1.093638 3.965661 6.295061 2.197529 3.463267 6.650942 6.380349 0.000000 4.860036 5.894878 5.815595 2.773431 6.640317 4.148266 3.406690 2.162425 5.339408 2.804536 3.966459 1.094627 6.577470 3.467763 2.202262 5.219406 5.745476 5.059991 0.000000 4.278352 4.666365 4.244383 4.956565 2.058651 3.442028 5.832236 5.803627 2.147852 4.625489 7.102214 7.118560 1.103589 8.203563 8.207190 2.472731 2.471203 7.385856 7.398849 0.000000 2.906677 3.064278 2.909278 4.993634 2.134031 2.852853 4.701922 5.058080 2.196061 4.242616 5.824218 6.461077 1.111917 7.070976 7.335708 3.106778 2.510123 5.929798 6.983208 1.787714 0.000000 5.088997 5.709140 5.698159 6.287945 8.042967 5.982359 3.388994 3.919828 7.452070 5.417210 2.175345 3.451766 8.128622 1.094533 2.180242 7.892343 7.879111 2.525395 4.370950 9.203617 7.991024 0.000000 5.723005 6.595211 6.540321 5.146163 8.188149 5.812386 3.855179 3.423864 7.220903 4.743941 3.450615 2.173722 8.242048 2.174779 1.094501 7.344629 7.637982 4.361384 2.538188 9.212768 8.404826 2.500691 0.000000 2.887290 3.999650 1.934940 4.733497 0.999358 2.910413 4.231376 4.546987 2.868224 3.956729 5.258673 5.816637 2.004436 6.381194 6.612612 3.290798 3.825525 5.435309 6.346702 2.868341 2.297700 7.271081 7.629815 0.000000 C9H9NO4S 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 0 218.16559999999987 AuxInfo=1/0/N:15,14,12,11,9,13,8,7,10,6,5,4,2,3,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:24SO1O1O1ONC3C3CC3C3C3CC3C3HHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s6;s4s6s8;s7;s8;s5s9;s11;s12s14;s9;s9;s11;s12;s13;s13;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9334294 0.4271088 0.3390172 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= 6328 NPrTT= 32219 LenC2= 5802 LenP2D= 19271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.78D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1100.29243803120 -1098.82894599748 1.463492033722 -1099.40424037477 -0.575294377289 -1095.94323031248 3.461010062287 -1100.82103677708 -4.877806464595 -1100.76181467123 0.059222105849 -1100.75710605571 0.004708615521 -1100.94912658007 -0.192020524363 -1100.95633969031 -0.007213110240 -1100.95801302645 -0.001673336144 -1100.95813764192 -0.000124615465 -1100.95814726481 -0.000009622893 -1100.95815054181 -0.000003276996 -1100.95814728327 0.000003258538 -1100.95814682378 0.000000459493 -1100.95814745590 -0.000000632124 -1100.95814753275 -0.000000076847 -1100.95814759503 -0.000000062279 -1100.95814761138 -0.000000016351 -1100.95814761215 -0.000000000769 -1100.95814761219 -0.000000000039 -1100.95814761222 -0.000000000031 -1100.95814761221 0.000000000005 -1100.95814761 23 1.096689313803e+03 -4.872411401725e+03 1.532431709792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093507. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.20D-15 1.33D-09 XBig12= 4.80D+02 9.02D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.20D-15 1.33D-09 XBig12= 2.32D+02 3.08D+00. 72 vectors produced by pass 2 Test12= 9.20D-15 1.33D-09 XBig12= 1.12D+00 1.71D-01. 72 vectors produced by pass 3 Test12= 9.20D-15 1.33D-09 XBig12= 7.50D-04 4.06D-03. 61 vectors produced by pass 4 Test12= 9.20D-15 1.33D-09 XBig12= 1.85D-07 4.09D-05. 12 vectors produced by pass 5 Test12= 9.20D-15 1.33D-09 XBig12= 1.52D-11 3.94D-07. 3 vectors produced by pass 6 Test12= 9.20D-15 1.33D-09 XBig12= 2.63D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 364 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.646 0.391 149.977 -9.560 -0.989 86.661 324.854 16.475 396.870 -15.715 -9.877 210.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1126S 2017-06-11T21:41:20.000+02:00 -88.33974 -18.80437 -18.80276 -18.77759 -18.74776 -14.07914 -10.04508 -9.99655 -9.97673 -9.97186 -9.96369 -9.96101 -9.95982 -9.95772 -9.95593 -7.93036 -5.94975 -5.94925 -5.94739 -1.01498 -0.98545 -0.92345 -0.91245 -0.88296 -0.84149 -0.76187 -0.74301 -0.69916 -0.68162 -0.62601 -0.59391 -0.58281 -0.55211 -0.51183 -0.48999 -0.47731 -0.46379 -0.45582 -0.44643 -0.43952 -0.43504 -0.42415 -0.39900 -0.39649 -0.38109 -0.37162 -0.37015 -0.36356 -0.36032 -0.29758 -0.29564 -0.28962 -0.28207 -0.27990 -0.26878 -0.26469 -0.24944 -0.24349 -0.21484 -0.13039 -0.12407 -0.09978 -0.08778 -0.03341 -0.03116 0.00928 0.06625 0.07168 0.07856 0.09018 0.09909 0.10104 0.10948 0.11038 0.11769 0.14925 0.16206 0.16468 0.17432 0.17716 0.18236 0.20643 0.21365 0.22356 0.22751 0.23034 0.25408 0.25811 0.27187 0.28827 0.29197 0.30231 0.31166 0.31839 0.32329 0.32588 0.33632 0.34150 0.34834 0.35613 0.36034 0.38243 0.39724 0.40447 0.41945 0.42564 0.43384 0.45983 0.47152 0.49551 0.50234 0.52309 0.54586 0.56307 0.56623 0.57445 0.60560 0.61123 0.63196 0.64071 0.65106 0.66215 0.68351 0.70864 0.73208 0.74801 0.76863 0.77872 0.80345 0.83385 0.83961 0.86112 0.86962 0.88478 0.91156 0.92106 0.92805 0.94526 0.96703 0.98508 1.00119 1.03790 1.07048 1.08463 1.10140 1.12215 1.13847 1.16186 1.17473 1.23321 1.25981 1.35497 1.36222 1.41335 1.51938 1.65049 1.68503 5.02993 5.06772 5.15396 7.37764 22.22511 22.45278 22.47655 22.52382 22.53785 22.58273 22.61966 22.63202 22.73448 31.45577 41.37877 41.40832 41.50742 41.52530 191.62929 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 S O O O O N C C C C C C C C C H H H H H H H H H 0.896547 -0.470376 -0.512275 -0.226311 -0.449328 -0.442953 -0.099636 0.276427 -0.318070 0.277015 -0.249227 -0.319781 -0.360525 -0.205494 -0.201775 0.277737 0.235760 0.276183 0.284179 0.235072 0.219849 0.252078 0.248407 0.376497 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 S O O O O N C C C C C C C C C 0.896547 -0.470376 -0.512275 -0.226311 -0.072832 -0.442953 -0.099636 0.276427 0.195426 0.277015 0.026956 -0.035602 0.094396 0.046584 0.046632 0.00000 2.25534288e+00 -9.13494424e-02 4.25972318e-01 1.86645905e+02 3.91388553e-01 1.49976645e+02 -9.56010123e+00 -9.88948300e-01 8.66610709e+01 -7.4313 -0.0022 -0.0007 -0.0004 7.0938 8.1086 39.7365 64.5370 98.6233 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.6386 64.5335 98.6176 121.9003 140.2677 160.5970 178.9119 205.7270 241.5955 256.7998 279.7797 298.4990 312.3331 383.4846 418.8588 422.0177 431.1191 469.5414 495.3028 548.9745 606.4100 642.9937 654.4410 678.9425 740.2400 783.1756 806.2468 832.8282 848.8538 862.7001 891.7701 940.6728 971.9366 993.6406 1005.2939 1011.4447 1025.2667 1041.5442 1063.1893 1113.0456 1170.5240 1185.6474 1214.0111 1240.2720 1264.9909 1310.8385 1331.5240 1368.7217 1394.0368 1397.5303 1432.1559 1445.5697 1450.3915 1467.4651 1580.7486 1603.4530 1618.4418 2955.5020 2987.3191 3062.8424 3069.8238 3149.7046 3160.9304 3171.2700 3181.7020 3404.3638 5.8912 6.2350 7.2760 6.1308 5.6469 5.9524 3.8998 8.8668 2.9577 6.5193 6.9435 6.4292 7.5646 5.2141 3.4028 16.9211 9.0033 4.7579 4.5159 3.0108 1.1858 6.7476 4.6676 7.4559 3.2953 1.4536 12.0193 4.4595 3.0970 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