Gaussian 09 GINC-KIMIK2079 CBGUSER 000278126 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.13789999999995 0 1 AuxInfo=1/0/N:14,15,6,4,13,7,3,11,12,5,9,10,8,1,2/E:(1,2)(8,9)(11,12)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31OOCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s5;s1s8;s2s8;s9;s10;s11s12;s1;s2;s3;s3;s4;s4;s6;s6;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1369.inp" -scrdir="/scratch/" chk=000278126.chk nprocshared=4 mem=3GB #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 000278126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 12 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 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 10 11 11 12 12 13 14 14 14 15 15 15 9 14 10 15 4 5 16 17 6 18 19 7 8 7 20 21 22 9 10 11 12 13 23 13 24 25 26 27 28 29 30 31 1.3695 1.4464 1.3764 1.4488 1.5471 1.5158 1.107 1.1007 1.5515 1.1007 1.1009 1.3442 1.4636 1.5073 1.1044 1.1027 1.075 1.4024 1.4243 1.4201 1.3965 1.3842 1.0869 1.403 1.0821 1.0911 1.0935 1.0975 1.0943 1.0936 1.0938 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 16 3 3 3 6 6 18 3 3 7 4 4 4 7 7 20 5 5 6 5 5 9 1 1 8 2 2 8 9 9 13 10 10 13 11 11 12 1 1 1 26 26 27 2 2 2 29 29 30 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 5 16 17 16 17 17 6 18 19 18 19 19 7 8 8 7 20 21 20 21 21 6 22 22 9 10 10 8 11 11 8 12 12 13 23 23 13 24 24 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 121.1352 118.0711 104.5959 111.7113 112.4175 109.5819 112.0702 106.5361 106.1508 111.0496 111.0282 110.9582 111.0025 106.7204 112.1861 120.1309 127.6088 105.0701 111.2908 111.6388 110.7828 111.5001 106.6482 111.8185 127.4877 120.6883 125.6801 118.154 116.1613 128.5889 109.5318 121.8786 112.7381 124.2724 122.9887 119.4908 118.6087 121.9003 118.5276 121.8026 119.6698 120.9238 119.8591 119.2164 111.0418 101.5043 109.7151 111.2177 111.6783 111.2523 110.333 110.3609 101.6165 111.9733 111.1394 110.9633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 14 14 9 9 9 15 15 10 10 10 5 5 5 16 16 16 17 17 17 4 4 16 16 17 17 3 3 3 18 18 18 19 19 19 3 3 8 8 3 3 7 7 4 4 20 20 21 21 5 5 10 10 5 5 9 9 1 1 8 8 2 2 8 8 9 9 23 23 10 10 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 14 14 14 10 10 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 11 26 27 28 8 12 29 30 31 6 18 19 6 18 19 6 18 19 7 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 7078 LenP2D= 23833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.05D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00216 0.00306 0.00933 0.01042 0.01208 0.01388 0.01668 0.01792 0.01822 0.01981 0.01996 0.02066 0.02095 0.02149 0.02179 0.02317 0.03025 0.03428 0.03701 0.04834 0.05207 0.05772 0.05848 0.07065 0.07542 0.08137 0.08260 0.09443 0.09920 0.10043 0.10595 0.10608 0.11090 0.14947 0.15971 0.15974 0.15991 0.16003 0.16013 0.16045 0.16089 0.16595 0.16715 0.20378 0.21461 0.21970 0.22757 0.23636 0.24553 0.24814 0.25596 0.26874 0.26952 0.27891 0.29703 0.30945 0.32898 0.33220 0.33287 0.33399 0.33565 0.33586 0.33858 0.33928 0.33962 0.34128 0.34315 0.34389 0.34577 0.34686 0.35167 0.35768 0.36034 0.36581 0.37671 0.39014 0.39724 0.40477 0.43581 0.44636 0.46442 0.47911 0.49490 0.50528 0.53794 0.68123 RFO step: Lambda=-2.86872419D-08. 1 2 3 0.00174362 0.00000323 0.00000000 0.00000306 0.00000002 0.00000002 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 D67 D68 D69 D70 D71 D72 2.66647 2.78443 2.66253 2.76558 2.94722 2.89717 2.08890 2.09176 2.95207 2.09092 2.08661 2.57884 2.81151 2.87401 2.09840 2.09219 2.06968 2.69740 2.70909 2.67870 2.67183 2.65448 2.06627 2.67151 2.06557 2.07000 2.08949 2.08490 2.08496 2.09292 2.09270 2.07920 2.08120 2.05493 1.80734 1.95860 1.96432 1.91487 1.96044 1.85997 1.83700 1.91395 1.96431 1.90567 1.96568 1.87674 1.92848 2.17225 2.18210 1.79679 1.94821 1.96457 1.92624 1.97212 1.85799 1.96152 2.16998 2.15061 2.14166 2.10597 2.03356 2.16483 1.99277 2.12530 2.00753 2.14240 2.13254 2.09130 2.06241 2.12927 2.08094 2.11226 2.08987 2.10160 2.09315 2.08829 1.94317 1.84396 1.92931 1.91968 1.90321 1.92414 1.94595 1.94335 1.83350 1.91175 1.91359 1.91421 0.84061 -2.32606 0.32853 2.41206 -1.78968 3.09181 -0.00970 1.08653 -1.05442 -3.12523 0.38437 -1.66347 2.53149 -1.67945 2.55589 0.46767 2.50573 0.45788 -1.63034 -0.24348 2.92530 1.85043 -1.26397 -2.36744 0.80134 -0.38480 1.68126 -2.51369 1.66866 -2.54847 -0.46023 -2.53104 -0.46498 1.62325 -0.00547 -3.09863 3.10875 0.01559 -2.28009 0.93173 0.89260 -2.17876 0.25096 -2.93844 -1.83042 1.26336 2.37475 -0.81466 0.09083 -3.02385 -3.11827 0.05023 -0.05611 3.04566 -3.13166 -0.02990 3.13405 0.01399 -0.03198 3.13113 3.08998 -0.03508 -0.00870 -3.13376 -0.00912 -3.13220 3.11009 -0.01298 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-0.00009 0.00003 -0.00009 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00150 -0.00146 -0.00365 -0.00352 -0.00352 0.00011 0.00024 -0.00017 -0.00019 -0.00018 -0.00022 -0.00029 -0.00027 -0.00031 -0.00038 -0.00036 -0.00027 -0.00033 -0.00032 0.00010 -0.00002 0.00021 0.00008 0.00014 0.00001 0.00026 0.00039 0.00034 0.00033 0.00047 0.00042 0.00030 0.00043 0.00039 0.00006 0.00006 0.00019 0.00019 -0.00054 -0.00052 -0.00068 -0.00066 -0.00020 -0.00020 -0.00034 -0.00034 -0.00029 -0.00029 0.00009 0.00005 0.00007 0.00003 0.00005 -0.00007 0.00008 -0.00005 -0.00003 -0.00002 0.00001 0.00002 -0.00010 -0.00008 0.00003 0.00005 -0.00003 -0.00004 -0.00004 -0.00005 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 -0.00008 0.00012 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00006 0.00003 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00008 0.00003 -0.00006 -0.00002 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0.00003 0.00008 0.00007 0.00002 0.00002 -0.00003 -0.00006 -0.00002 0.00002 0.00002 -0.00008 0.00011 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00011 -0.00001 0.00001 0.00001 0.00001 0.00008 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00002 0.00000 0.00000 0.00000 0.00030 0.00005 -0.00002 0.00004 0.00004 0.00006 -0.00005 -0.00007 -0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00009 -0.00006 0.00016 -0.00003 0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00003 0.00000 -0.00002 -0.00009 0.00017 -0.00008 0.00005 -0.00010 0.00004 0.00004 -0.00006 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00010 0.00013 -0.00016 0.00005 -0.00013 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00104 -0.00101 -0.00440 -0.00420 -0.00420 0.00013 0.00018 -0.00001 -0.00003 -0.00002 0.00037 0.00040 0.00036 0.00029 0.00032 0.00028 0.00032 0.00035 0.00031 -0.00039 -0.00054 -0.00033 -0.00047 -0.00041 -0.00055 -0.00024 -0.00020 -0.00020 -0.00024 -0.00020 -0.00021 -0.00025 -0.00021 -0.00022 0.00026 0.00016 0.00040 0.00030 -0.00121 -0.00126 -0.00137 -0.00142 -0.00001 0.00008 -0.00003 0.00006 -0.00003 0.00006 -0.00002 -0.00005 0.00003 0.00000 0.00015 0.00010 0.00011 0.00006 -0.00005 -0.00007 -0.00002 -0.00004 -0.00015 -0.00008 -0.00010 -0.00003 -0.00003 0.00002 -0.00001 0.00003 0.00009 0.00004 0.00001 -0.00003 2.66642 2.78441 2.66255 2.76560 2.94714 2.89728 2.08888 2.09176 2.95207 2.09093 2.08662 2.57887 2.81140 2.87400 2.09841 2.09220 2.06969 2.69748 2.70913 2.67870 2.67183 2.65447 2.06627 2.67151 2.06557 2.06999 2.08944 2.08494 2.08498 2.09291 2.09270 2.07921 2.08150 2.05498 1.80732 1.95864 1.96437 1.91494 1.96039 1.85990 1.83697 1.91396 1.96434 1.90566 1.96566 1.87675 1.92839 2.17219 2.18226 1.79676 1.94822 1.96458 1.92628 1.97210 1.85797 1.96155 2.16998 2.15059 2.14157 2.10614 2.03349 2.16489 1.99268 2.12534 2.00756 2.14233 2.13257 2.09129 2.06240 2.12929 2.08096 2.11223 2.08988 2.10159 2.09314 2.08830 1.94327 1.84409 1.92915 1.91973 1.90307 1.92415 1.94597 1.94334 1.83350 1.91176 1.91358 1.91421 0.83958 -2.32706 0.32412 2.40786 -1.79388 3.09195 -0.00952 1.08651 -1.05445 -3.12525 0.38475 -1.66307 2.53185 -1.67915 2.55621 0.46795 2.50605 0.45823 -1.63003 -0.24388 2.92476 1.85010 -1.26444 -2.36785 0.80079 -0.38503 1.68106 -2.51389 1.66842 -2.54867 -0.46044 -2.53129 -0.46519 1.62304 -0.00522 -3.09847 3.10914 0.01589 -2.28130 0.93048 0.89123 -2.18018 0.25095 -2.93836 -1.83045 1.26342 2.37471 -0.81460 0.09081 -3.02391 -3.11824 0.05023 -0.05595 3.04576 -3.13155 -0.02984 3.13400 0.01392 -0.03200 3.13110 3.08983 -0.03516 -0.00880 -3.13379 -0.00915 -3.13218 3.11008 -0.01295 0.02899 -3.13112 -3.12900 -0.00592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.008369 0.001744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.188089e-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 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 10 11 11 12 12 13 14 14 14 15 15 15 9 14 10 15 4 5 16 17 6 18 19 7 8 7 20 21 22 9 10 11 12 13 23 13 24 25 26 27 28 29 30 31 1.411 1.4735 1.409 1.4635 1.5596 1.5331 1.1054 1.1069 1.5622 1.1065 1.1042 1.3647 1.4878 1.5209 1.1104 1.1071 1.0952 1.4274 1.4336 1.4175 1.4139 1.4047 1.0934 1.4137 1.0931 1.0954 1.1057 1.1033 1.1033 1.1075 1.1074 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 16 3 3 3 6 6 18 3 3 7 4 4 4 7 7 20 5 5 6 5 5 9 1 1 8 2 2 8 9 9 13 10 10 13 11 11 12 1 1 1 26 26 27 2 2 2 29 29 30 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 5 16 17 16 17 17 6 18 19 18 19 19 7 8 8 7 20 21 20 21 21 6 22 22 9 10 10 8 11 11 8 12 12 13 23 23 13 24 24 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 119.2439 117.7389 103.5531 112.2195 112.5473 109.7141 112.3251 106.5684 105.2524 109.661 112.5464 109.1868 112.6249 107.5294 110.4938 124.4608 125.0254 102.9482 111.6241 112.5616 110.3654 112.9941 106.4549 112.387 124.3309 123.2208 122.7082 120.663 116.5145 124.0359 114.1775 121.7706 115.0228 122.7502 122.1856 119.8224 118.1672 121.9984 119.2289 121.0235 119.7408 120.4128 119.9288 119.65 111.3354 105.6509 110.5415 109.9896 109.0456 110.2453 111.495 111.346 105.0518 109.5352 109.6405 109.6761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 14 14 9 9 9 15 15 10 10 10 5 5 5 16 16 16 17 17 17 4 4 16 16 17 17 3 3 3 18 18 18 19 19 19 3 3 8 8 3 3 7 7 4 4 20 20 21 21 5 5 10 10 5 5 9 9 1 1 8 8 2 2 8 8 9 9 23 23 10 10 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 9 9 14 14 14 10 10 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 11 26 27 28 8 12 29 30 31 6 18 19 6 18 19 6 18 19 7 8 7 8 7 8 7 20 21 7 20 21 7 20 21 6 22 6 22 9 10 9 10 5 22 5 22 5 22 1 11 1 11 2 12 2 12 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 48.1636 -133.2733 18.8232 138.2008 -102.5411 177.1478 -0.5558 62.2534 -60.4137 -179.0626 22.023 -95.3099 145.0439 -96.2252 146.4419 26.7957 143.5677 26.2348 -93.4114 -13.9506 167.6072 106.022 -72.4202 -135.6444 45.9134 -22.0472 96.3291 -144.0237 95.607 -146.0166 -26.3695 -145.0179 -26.6415 93.0056 -0.3136 -177.5384 178.118 0.8931 -130.6398 53.3842 51.1421 -124.8338 14.3789 -168.3605 -104.8755 72.3851 136.0629 -46.6765 5.2042 -173.2539 -178.6638 2.8781 -3.2146 174.5034 -179.431 -1.713 179.568 0.8013 -1.8325 179.4008 177.0427 -2.01 -0.4985 -179.5512 -0.5228 -179.4616 178.1952 -0.7436 1.6559 -179.4024 -179.2791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:14,15,6,4,13,7,3,11,12,5,9,10,8,1,2/E:(1,2)(8,9)(11,12)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31OOCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s5;s1s8;s2s8;s9;s10;s11s12;s1;s2;s3;s3;s4;s4;s6;s6;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.823206 0.000000 4.066670 3.078789 0.000000 5.019329 4.181481 1.547055 0.000000 3.113025 2.647679 1.515793 2.423405 0.000000 4.848383 4.345883 2.477075 1.551507 2.363210 0.000000 3.688225 3.470590 2.375538 2.427997 1.344167 1.507294 0.000000 2.497539 2.332045 2.582080 3.821675 1.463623 3.791129 2.519960 0.000000 1.369457 3.608010 3.619373 4.813432 2.550114 4.712269 3.394148 1.402353 0.000000 3.719517 1.376413 3.289197 4.591769 2.477470 4.654383 3.463882 1.424251 2.399229 0.000000 2.278720 4.154424 4.857581 6.153540 3.842916 6.070006 4.693894 2.467156 1.420121 2.781556 0.000000 4.157918 2.451399 4.600897 5.963978 3.784718 6.010001 4.734099 2.478784 2.804486 1.396451 2.424938 0.000000 3.574534 3.700219 5.239167 6.619019 4.302877 6.597612 5.221568 2.842238 2.422410 2.406208 1.384181 1.402994 0.000000 1.446419 5.218050 3.601440 4.186553 2.894732 4.005468 3.192395 2.996782 2.452740 4.404829 3.653191 5.178338 4.853384 0.000000 6.116464 1.448828 4.386529 5.405807 4.090079 5.598510 4.813597 3.677042 4.819451 2.422892 5.062505 2.847836 4.249275 6.630523 0.000000 4.793122 2.522095 1.106993 2.210403 2.155880 3.200193 3.084810 2.877239 4.081235 3.082596 5.126321 4.351818 5.222213 4.559973 3.621674 0.000000 3.832780 3.770476 1.100716 2.214439 2.182436 3.285194 3.164213 2.887760 3.585197 3.712490 4.774981 4.859994 5.292375 3.330777 5.051179 1.769354 0.000000 5.215381 5.144308 2.197312 1.100705 3.155044 2.200092 3.164183 4.486482 5.262470 5.411083 6.633271 6.736613 7.249672 4.167533 6.398691 2.976221 2.364099 0.000000 6.025720 4.358166 2.197188 1.100900 3.214844 2.200799 3.212492 4.546708 5.679572 5.055158 6.953888 6.431691 7.256061 5.269295 5.374157 2.354467 2.914547 1.766574 0.000000 5.781922 4.528219 3.211323 2.207093 3.103132 1.104415 2.161715 4.456783 5.506705 5.078400 6.793082 6.432071 7.168236 5.040291 5.595090 3.655474 4.154106 2.960184 2.348300 0.000000 5.029950 5.370188 3.268757 2.210185 3.129210 1.102711 2.169388 4.495606 5.180439 5.529618 6.572977 6.839561 7.270324 3.956592 6.661369 4.137422 3.845278 2.352752 2.920171 1.770174 0.000000 3.795156 3.927502 3.420375 3.452150 2.172849 2.254232 1.075017 2.907835 3.553819 3.780927 4.721005 4.887702 5.263486 3.452028 5.171890 4.066223 4.162198 4.136434 4.183915 2.638601 2.639555 0.000000 2.421971 5.239744 5.707829 6.951953 4.709009 6.832826 5.472225 3.433602 2.162463 3.868065 1.086896 3.420667 2.165028 3.864631 6.133784 6.072425 5.504185 7.320827 7.821375 7.617014 7.210059 5.424129 0.000000 5.237810 2.750502 5.343127 6.682426 4.648134 6.767964 5.559153 3.462631 3.886564 2.171132 3.398421 1.082133 2.154635 6.249992 2.557335 4.907940 5.658548 7.516887 7.014320 7.069329 7.667809 5.703355 4.309150 0.000000 4.425844 4.598384 6.303953 7.702455 5.393541 7.680950 6.289962 3.933334 3.414894 3.394406 2.147183 2.157173 1.091128 5.783929 4.906944 6.235290 6.316019 8.326144 8.320553 8.230787 8.346533 6.272551 2.501897 2.471276 0.000000 2.103220 4.913919 2.823332 3.465303 2.567256 3.667119 3.113058 2.915189 2.725484 4.273967 4.003083 5.185610 5.055866 1.093461 6.334597 3.800750 2.354703 3.349279 4.522415 4.748381 3.723167 3.693347 4.369057 6.214976 6.035770 0.000000 1.982359 6.284940 4.574959 5.060646 3.985088 4.895349 4.209285 4.027080 3.263152 5.406651 4.236064 6.055214 5.545149 1.097467 7.683614 5.552425 4.159060 4.859811 6.154912 5.945639 4.663317 4.387421 4.177649 7.135236 6.374744 1.807957 0.000000 2.087483 5.178350 3.656546 3.950783 2.727920 3.382661 2.553934 3.108307 2.838646 4.504502 4.100072 5.394167 5.206844 1.094319 6.596595 4.648919 3.690284 4.037431 5.024480 4.343338 3.229970 2.604418 4.403869 6.439020 6.172061 1.810310 1.809038 0.000000 6.373432 2.096683 4.767761 5.945576 4.643873 6.344046 5.562899 4.060194 5.056713 2.745508 5.121089 2.836579 4.181953 6.985328 1.093571 3.921232 5.237223 6.854385 5.916631 6.445917 7.395335 6.001050 6.150962 2.350678 4.708659 6.622020 7.989828 7.111904 0.000000 6.359130 2.097217 5.157379 6.121900 4.582406 6.071126 5.140917 4.027414 5.037283 2.730686 5.110998 2.841116 4.180471 6.993138 1.093820 4.524789 5.862061 7.145226 6.151838 6.002240 7.096984 5.279436 6.142969 2.379100 4.713901 6.856844 8.033346 6.873997 1.813144 0.000000 6.808121 1.986183 4.445388 5.219135 4.377653 5.463146 4.948073 4.313341 5.586187 3.257923 6.004851 3.902373 5.293981 7.131443 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13226 0.85941 0.94235 0.88250 1.03057 1.13214 1.29728 0.18369 0.33509 0.46162 1.13227 0.85939 0.94115 0.89608 1.17799 0.97598 1.30102 0.37092 0.14759 0.46644 1.17428 0.81414 0.72585 0.65713 0.86164 0.91884 0.89581 0.10183 0.23514 0.18194 1.17429 0.81427 0.72503 0.61014 0.87379 0.92039 0.86641 0.12402 0.23498 0.11534 1.17438 0.81378 0.75659 0.39453 0.89984 0.80624 0.88946 -0.09561 0.10110 -0.06571 1.17429 0.81424 0.72868 0.61408 0.89485 0.90563 0.87212 0.14645 0.19789 0.10498 1.17441 0.81398 0.75144 0.52209 0.88312 0.80580 0.91989 0.07796 0.24945 0.21274 1.17417 0.81384 0.74182 0.40898 0.91131 0.90101 0.85563 -0.09065 -0.04765 0.27439 1.17442 0.81376 0.77293 0.33738 0.90294 0.83687 0.81067 -0.05129 0.03006 0.19761 1.17442 0.81374 0.77360 0.33762 0.94276 0.78753 0.81772 -0.02947 -0.03335 0.19848 1.17430 0.81406 0.74713 0.53410 0.89668 0.94302 0.80848 0.07341 0.15678 0.25266 1.17423 0.81411 0.74096 0.51825 0.90527 0.93122 0.83641 0.10304 0.10075 0.29698 1.17438 0.81409 0.75347 0.52160 0.94373 0.91727 0.76106 0.12595 -0.04426 0.23403 1.17432 0.81420 0.75137 0.69059 0.70026 0.98070 0.96947 0.05556 0.20509 0.19912 1.17433 0.81426 0.75152 0.68031 0.89833 0.78778 0.96493 0.16477 0.12153 0.18132 0.51031 0.23516 0.51766 0.26664 0.51855 0.25878 0.51784 0.25838 0.51411 0.26506 0.51562 0.27194 0.52416 0.20096 0.51482 0.23085 0.52056 0.23579 0.51904 0.25756 0.51896 0.24874 0.51687 0.25532 0.51758 0.23200 0.51707 0.26104 0.51659 0.25832 0.51474 0.24511 -0.6809 1.8782 0.0475 1.9984 -80.3894 -82.3456 -90.1367 8.1156 2.0306 1.5981 3.9012 1.9449 -5.8461 8.1156 2.0306 1.5981 9.3550 36.3117 30.4518 2.6901 4.5265 12.8468 -13.4389 1.7698 11.2837 1.1198 -2263.7797 -1485.6319 -329.8379 22.4490 -58.6720 81.4253 -60.2854 -67.2014 -83.8508 -595.7323 -466.9418 -321.0284 -15.1732 -9.3079 21.1428 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 0 188.13789999999995 AuxInfo=1/0/N:14,15,6,4,13,7,3,11,12,5,9,10,8,1,2/E:(1,2)(8,9)(11,12)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31OOCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s5;s1s8;s2s8;s9;s10;s11s12;s1;s2;s3;s3;s4;s4;s6;s6;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.902011 0.000000 4.284968 2.974379 0.000000 4.883776 4.392257 1.559604 0.000000 3.024241 2.789221 1.533116 2.429707 0.000000 4.526959 4.697400 2.480848 1.562168 2.399222 0.000000 3.219779 3.881549 2.382800 2.412075 1.364665 1.520863 0.000000 2.506621 2.397715 2.673064 3.866106 1.487786 3.835920 2.531084 0.000000 1.411037 3.692465 3.846260 4.833753 2.558529 4.631030 3.203592 1.427400 0.000000 3.765030 1.408950 3.284044 4.701877 2.538536 4.824097 3.654670 1.433591 2.433043 0.000000 2.374601 4.222636 5.081122 6.195439 3.857782 6.000985 4.537446 2.485448 1.417505 2.815499 0.000000 4.231391 2.477805 4.663746 6.090025 3.846303 6.155232 4.873844 2.492699 2.825330 1.413874 2.445863 0.000000 3.679290 3.749979 5.406409 6.719017 4.351894 6.641814 5.219023 2.867898 2.441911 2.439183 1.404691 1.413701 0.000000 1.473454 5.361376 3.928046 4.261736 3.083593 4.176288 3.258422 3.099528 2.488673 4.450760 3.599487 5.158140 4.805571 0.000000 6.199259 1.463482 4.298555 5.687174 4.249247 6.034297 5.286881 3.741318 4.890927 2.458939 5.109245 2.856991 4.269270 6.747076 0.000000 5.094501 2.429291 1.105398 2.226688 2.171563 3.059156 3.022180 3.060593 4.416882 3.202947 5.502591 4.577640 5.562604 4.928203 3.554283 0.000000 4.371808 3.301724 1.106911 2.231936 2.205666 3.395865 3.235089 2.935972 3.944834 3.478737 5.089148 4.725753 5.406773 3.825531 4.533405 1.773411 0.000000 4.843080 5.157924 2.194958 1.106468 2.973868 2.191066 2.954492 4.296360 5.032971 5.284083 6.413941 6.608647 7.085695 3.916258 6.490388 3.071143 2.402517 0.000000 5.973703 4.821633 2.229846 1.104189 3.352460 2.233103 3.336087 4.758360 5.841073 5.394283 7.167191 6.803221 7.572646 5.353259 5.953326 2.447228 2.829286 1.783108 0.000000 5.372810 4.833986 3.056862 2.225292 3.039881 1.110427 2.172902 4.406137 5.327154 5.176024 6.621760 6.506073 7.120119 5.198534 6.026358 3.274686 4.092952 3.065765 2.442362 0.000000 4.770839 5.750441 3.397942 2.234568 3.255644 1.107140 2.203247 4.620302 5.174555 5.750134 6.562286 7.030361 7.365505 4.251156 7.114380 4.095760 4.157235 2.397527 2.830164 1.776313 0.000000 2.992131 4.440911 3.438236 3.463424 2.178916 2.310346 1.095227 2.853605 3.144206 3.992996 4.349454 5.010572 5.140589 3.364971 5.784655 4.017801 4.235889 3.915855 4.361280 2.762725 2.667697 0.000000 2.532337 5.314818 5.972580 6.972354 4.715646 6.700718 5.237553 3.457095 2.160594 3.908341 1.093421 3.448885 2.190086 3.777469 6.185050 6.490231 5.937404 7.078830 7.993840 7.378440 7.128463 4.913248 0.000000 5.323628 2.750909 5.364721 6.837938 4.723895 6.972823 5.772628 3.483474 3.918339 2.187878 3.432281 1.093053 2.174038 6.227624 2.528751 5.085695 5.410155 7.424076 7.441007 7.219567 7.909770 5.944983 4.351458 0.000000 4.544110 4.645352 6.481889 7.811910 5.446743 7.724789 6.286744 3.963281 3.435629 3.432045 2.169890 2.174991 1.095395 5.709368 4.917670 6.597833 6.439697 8.166285 8.657190 8.183190 8.434813 6.142266 2.530733 2.497839 0.000000 2.139896 4.904619 3.410629 3.962867 2.903330 4.274463 3.473369 2.899059 2.599180 4.100221 3.687811 4.861152 4.688621 1.105708 6.249881 4.393597 3.039127 3.580957 4.996677 5.304245 4.518676 3.872032 4.040680 5.868014 5.615309 0.000000 2.065286 6.390817 4.975485 5.216785 4.186838 5.125352 4.285965 4.104544 3.263182 5.401335 4.101642 5.949091 5.396789 1.103280 7.741843 5.994400 4.773288 4.726397 6.290520 6.167001 5.039986 4.275278 3.995623 7.016107 6.178314 1.809383 0.000000 2.128197 5.527437 3.661495 3.611613 2.898627 3.340406 2.673594 3.395389 3.104479 4.815962 4.376205 5.723560 5.533551 1.103312 6.974254 4.708241 3.769967 3.233646 4.693263 4.389246 3.240468 2.815598 4.637481 6.782808 6.500642 1.798909 1.810240 0.000000 6.481454 2.134527 4.785421 6.269339 4.817791 6.779654 5.994035 4.134134 5.139168 2.792225 5.183766 2.854060 4.214536 6.986782 1.107524 4.128328 4.769922 6.953083 6.562270 6.892250 7.836675 6.519847 6.217641 2.320904 4.729788 6.375903 7.909582 7.353030 0.000000 6.435801 2.132600 5.061304 6.384296 4.741432 6.494678 5.626307 4.094876 5.094917 2.776897 5.128387 2.834295 4.164295 7.187355 1.107409 4.367682 5.414234 7.232814 6.694933 6.400212 7.555467 5.937951 6.160775 2.330592 4.678803 6.826629 8.164661 7.422575 1.809200 0.000000 6.947923 2.046629 4.381036 5.626844 4.626879 6.067093 5.576842 4.443115 5.719236 3.334319 6.093665 3.930707 5.338272 7.360158 1.100267 3.438244 4.682908 6.502529 5.686542 5.921024 7.172170 6.179493 7.181454 3.622391 6.015199 6.828548 8.396078 7.462199 1.804540 1.804841 0.000000 0.7525418 0.5471051 0.3453931 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 7503 NPrTT= 38038 LenC2= 7051 LenP2D= 23626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.11D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -654.243237855992 -654.327234795836 -0.083996939844 -654.487370030833 -0.160135234997 -654.491265815464 -0.003895784631 -654.500716495410 -0.009450679946 -654.502037442029 -0.001320946619 -654.502075111774 -0.000037669744 -654.502083284390 -0.000008172616 -654.502243902390 -0.000160618000 -654.502243980634 -0.000000078244 -654.502244121538 -0.000000140904 -654.502244208618 -0.000000087080 -654.502244214022 -0.000000005404 -654.502244214235 -0.000000000213 -654.502244214248 -0.000000000013 -654.502244214243 0.000000000005 -654.502244214 16 6.519907305629e+02 -3.536772296058e+03 1.224742598061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.67875281e-01 7.38945375e-01 1.86908678e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 6 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 1 1 -0.007166645 -0.013463266 -0.002317399 -0.009147197 0.009843794 0.001733447 0.000578913 0.007717243 -0.001893641 -0.004828249 0.003125028 -0.003632191 0.001463038 0.004184985 -0.006878853 -0.007065004 0.001759082 0.004466670 -0.012556169 0.005274461 -0.002958431 0.009946736 -0.004156689 0.003149876 0.019981752 -0.003490216 0.002751704 -0.001712512 -0.007581194 -0.003945987 0.000292576 0.001163247 0.000403017 0.002791788 0.004269618 0.000619939 0.012466516 -0.001412710 0.000952965 0.001682184 -0.014451590 -0.000055924 -0.013576838 0.002235858 -0.000729413 0.000855563 -0.001136258 -0.000458182 0.001562846 -0.002699016 -0.003834685 -0.001675374 -0.001435244 -0.001347631 -0.001036807 0.001670773 -0.000360356 -0.001782994 0.000921098 0.002548745 -0.003616348 -0.002257999 0.001578658 0.006588960 -0.006175043 0.011409715 -0.000111408 -0.004011043 -0.000729279 0.004367621 0.006233638 0.001297161 0.003198217 -0.000779463 0.000044848 -0.005358086 0.003241558 -0.003613132 -0.007685693 -0.001560258 -0.002220274 -0.007149723 0.000506559 0.000744767 0.007479722 0.003870437 -0.004064946 0.006343269 0.001923518 0.005971153 0.004869346 0.006669092 0.001367662 0.019981752 0.005535392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -654.513834303160 -654.513862455508 -0.000028152347 -654.513862240538 0.000000214970 -654.513862565202 -0.000000324665 -654.513862576029 -0.000000010827 -654.513862580947 -0.000000004918 -654.513862581113 -0.000000000166 -654.513862581142 -0.000000000030 -654.513862581124 0.000000000019 -654.513862581 9 6.511953887334e+02 -3.508457203038e+03 1.211113583781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789043 -18.770976 -9.961285 -9.955224 -9.949970 -9.934877 -9.909482 -9.902958 -9.898541 -9.897648 -9.890518 -9.889364 -9.886603 -9.885158 -9.882431 -0.964493 -0.944888 -0.772830 -0.752965 -0.690992 -0.677830 -0.643145 -0.625884 -0.621686 -0.609233 -0.542749 -0.526691 -0.505215 -0.482544 -0.457489 -0.440384 -0.435208 -0.423161 -0.411332 -0.406966 -0.402225 -0.393541 -0.385460 -0.368651 -0.344472 -0.342886 -0.338011 -0.329242 -0.317174 -0.301025 -0.297488 -0.293960 -0.292430 -0.288343 -0.271889 -0.263156 -0.240173 -0.208445 -0.183825 -0.179737 -0.041349 -0.017616 0.004937 0.041316 0.057791 0.083822 0.090640 0.105098 0.108143 0.115602 0.118490 0.130237 0.142919 0.146130 0.150680 0.155852 0.156931 0.166435 0.169167 0.173357 0.183390 0.190847 0.192709 0.200543 0.208798 0.217830 0.223250 0.233701 0.239845 0.241632 0.246001 0.260565 0.263960 0.274515 0.280092 0.285387 0.293317 0.296340 0.301986 0.314298 0.317210 0.331102 0.346335 0.350812 0.360503 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1.546359 1.631223 1.390332 1.395244 1.552318 1.274432 1.320476 1.491123 1.141570 0.941933 1.244287 1.207972 1.335118 1.261675 1.327639 1.112787 1.118478 1.338123 1.467836 1.422845 1.373795 1.388653 1.259789 1.419790 2.034030 1.785657 1.721202 1.599945 1.738558 1.451760 1.477410 1.677997 1.471404 1.954546 1.873956 1.091939 1.174321 1.564089 1.338511 1.115984 1.321232 1.293165 1.164386 1.104522 1.173618 1.244328 1.210519 1.390413 1.264202 1.714491 1.422572 1.444492 1.615528 1.520525 1.542009 1.242224 1.232329 1.345839 1.163533 1.165725 1.325275 1.514827 1.350239 1.327966 1.490856 1.827990 1.630699 1.396264 1.603069 2.197221 1.492138 1.648958 1.685052 1.354470 1.545003 1.530891 1.811220 1.522093 1.913074 1.778263 1.711763 1.667348 1.842475 1.583217 2.088051 2.217981 2.243888 2.121049 2.130961 1.829018 2.175074 2.021965 2.247853 2.232932 1.701509 1.867280 2.139605 2.131290 2.643505 2.681107 2.199566 2.096057 2.300249 2.697737 2.408474 2.681847 2.573079 2.902808 2.596021 2.774631 2.793378 2.799659 3.002765 2.955480 2.987077 2.925318 2.914037 2.969297 2.887626 2.723647 2.696341 2.547614 2.811343 2.665362 2.673708 2.596395 2.710476 2.831916 2.791424 2.732762 2.662955 2.852549 2.727372 2.808649 2.839095 3.082790 2.739596 3.000706 2.767984 2.910864 5.356550 5.460471 57.409362 57.396701 57.397482 57.398217 57.408847 57.407047 57.407447 57.402676 57.396256 57.373364 57.402445 57.391402 57.382987 105.842657 105.840274 6.511953887334D+02 PT3683.600S 2018-03-25T19:19:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C 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 H H -0.256911 -0.268847 -0.566591 -0.458664 0.325417 -0.453194 -0.410876 0.057139 0.174660 0.216946 -0.400625 -0.421227 -0.201313 -0.540699 -0.539077 0.254525 0.215699 0.222666 0.223789 0.220825 0.212435 0.274883 0.254335 0.243652 0.223400 0.232295 0.227812 0.250422 0.221889 0.225089 0.240144 0.00000 -9.93488 -9.90948 -9.90296 -9.89854 -9.89765 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78904 -18.77098 -9.96129 -9.95522 -9.94997 -9.93488 -9.90948 -9.90296 -9.89854 -9.89765 -9.89052 -9.88936 -9.88660 -9.88516 -9.88243 -0.96449 -0.94489 -0.77283 -0.75297 -0.69099 -0.67783 -0.64314 -0.62588 -0.62169 -0.60923 -0.54275 -0.52669 -0.50521 -0.48254 -0.45749 -0.44038 -0.43521 -0.42316 -0.41133 -0.40697 -0.40223 -0.39354 -0.38546 -0.36865 -0.34447 -0.34289 -0.33801 -0.32924 -0.31717 -0.30103 -0.29749 -0.29396 -0.29243 -0.28834 -0.27189 -0.26316 -0.24017 -0.20844 -0.18382 -0.17974 -0.04135 -0.01762 0.00494 0.04132 0.05779 0.08382 0.09064 0.10510 0.10814 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2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13230 0.85944 0.93872 0.90766 1.12122 1.14683 1.16692 0.28017 0.36188 0.37999 1.13232 0.85936 0.94306 0.90759 1.15968 0.96067 1.31068 0.36657 0.16329 0.47862 1.17429 0.81417 0.72430 0.66563 0.84889 0.91472 0.90072 0.08528 0.19896 0.21840 1.17433 0.81425 0.72478 0.62541 0.86794 0.91111 0.86457 0.12395 0.22959 0.11579 1.17441 0.81387 0.75270 0.42303 0.89104 0.82311 0.85955 -0.12362 0.07635 -0.00967 1.17431 0.81426 0.72657 0.63024 0.88779 0.89888 0.87336 0.14776 0.19118 0.11530 1.17445 0.81401 0.74991 0.56463 0.87773 0.82932 0.87416 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22 23 24 25 26 27 28 29 30 31 O O C 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 H H -0.295133 -0.281839 -0.545354 -0.451712 0.319219 -0.459638 -0.377049 0.069665 0.192718 0.210640 -0.391262 -0.395696 -0.211786 -0.516026 -0.538060 0.250406 0.213876 0.213507 0.213862 0.220051 0.210347 0.260520 0.251152 0.238449 0.224432 0.220864 0.228656 0.241484 0.219190 0.223699 0.240818 0.00000 1.11551644e-01 7.56280757e-01 -4.48837896e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2835 1.9223 -1.1408 2.2532 -78.5322 -82.0984 -90.3909 7.0544 1.5820 3.4375 5.1416 1.5754 -6.7171 7.0544 1.5820 3.4375 19.2623 36.2721 11.3039 14.7157 6.7860 9.8470 -10.0169 -2.6364 -4.3782 -2.9006 -2336.6016 -1528.7332 -303.3655 -5.9767 -55.6899 41.9203 16.8633 -66.7412 -20.2165 -609.8454 -481.4136 -324.6823 -7.2151 -6.8159 6.5506 0 -654.5138626 3.71E-9 1.316E-5 3.8226757,1.1712952,-4.9939709,5.2447384,1.1761523,2.5556757 C01 [X(C13H16O2)] 0.1115516 0.7562808 -0.4488379 @ 0.000016820 0.000002388 -0.000030701 0.000003707 0.000001111 0.000001362 -0.000033492 0.000019473 0.000000933 0.000021128 0.000005402 0.000004078 0.000048943 -0.000048259 0.000025975 -0.000000214 -0.000004741 0.000005916 -0.000010205 0.000006510 -0.000002970 -0.000041686 0.000040716 -0.000023363 -0.000004655 -0.000008734 0.000012047 0.000018697 -0.000014659 -0.000005002 0.000007203 -0.000009780 -0.000008879 -0.000004686 0.000007681 -0.000009177 0.000003699 -0.000004255 -0.000005638 -0.000012510 -0.000004664 0.000021228 0.000006599 0.000006133 -0.000001101 0.000000885 0.000000583 0.000001420 0.000001619 0.000007432 0.000008031 -0.000005295 -0.000000940 0.000006983 -0.000005313 -0.000000999 0.000011630 0.000003332 -0.000000983 0.000010803 0.000001760 -0.000001517 0.000011061 0.000002616 0.000000145 0.000005276 -0.000000977 -0.000001435 -0.000008645 -0.000001339 0.000001635 -0.000009088 0.000000977 -0.000002233 -0.000012195 -0.000005457 0.000003740 0.000006415 -0.000000786 0.000001983 -0.000003620 -0.000010376 -0.000004672 -0.000007526 -0.000003551 0.000002428 -0.000003135 0.000000842 -0.000001615 -0.000003616 0.000001713 0.000002126 0.000001501 188.13789999999995 AuxInfo=1/0/N:14,15,6,4,13,7,3,11,12,5,9,10,8,1,2/E:(1,2)(8,9)(11,12)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31OOCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s5;s1s8;s2s8;s9;s10;s11s12;s1;s2;s3;s3;s4;s4;s6;s6;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000278126 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:14,15,6,4,13,7,3,11,12,5,9,10,8,1,2/E:(1,2)(8,9)(11,12)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31OOCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s5;s1s8;s2s8;s9;s10;s11s12;s1;s2;s3;s3;s4;s4;s6;s6;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29192.inp" -scrdir="/scratch/" chk=000278126-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 000278126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 12 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 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000044 0.107480 0.029479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.929719e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 991.6343895116 182 424 182 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:14,15,6,4,13,7,3,11,12,5,9,10,8,1,2/E:(1,2)(8,9)(11,12)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31OOCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s5;s1s8;s2s8;s9;s10;s11s12;s1;s2;s3;s3;s4;s4;s6;s6;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.902011 0.000000 4.284967 2.974379 0.000000 4.883776 4.392257 1.559604 0.000000 3.024240 2.789221 1.533116 2.429708 0.000000 4.526959 4.697401 2.480848 1.562168 2.399222 0.000000 3.219778 3.881549 2.382799 2.412076 1.364665 1.520864 0.000000 2.506621 2.397714 2.673064 3.866107 1.487786 3.835920 2.531084 0.000000 1.411037 3.692465 3.846260 4.833753 2.558528 4.631029 3.203591 1.427400 0.000000 3.765030 1.408950 3.284044 4.701877 2.538536 4.824098 3.654670 1.433590 2.433043 0.000000 2.374601 4.222635 5.081122 6.195439 3.857782 6.000985 4.537446 2.485448 1.417505 2.815499 0.000000 4.231391 2.477805 4.663747 6.090025 3.846303 6.155233 4.873845 2.492699 2.825330 1.413874 2.445863 0.000000 3.679289 3.749979 5.406409 6.719017 4.351894 6.641815 5.219023 2.867898 2.441912 2.439183 1.404691 1.413701 0.000000 1.473455 5.361376 3.928046 4.261737 3.083594 4.176288 3.258422 3.099529 2.488673 4.450761 3.599488 5.158141 4.805572 0.000000 6.199258 1.463482 4.298555 5.687173 4.249247 6.034297 5.286880 3.741317 4.890927 2.458939 5.109244 2.856991 4.269270 6.747076 0.000000 5.094501 2.429291 1.105398 2.226688 2.171563 3.059157 3.022180 3.060594 4.416882 3.202947 5.502591 4.577640 5.562604 4.928203 3.554283 0.000000 4.371807 3.301723 1.106911 2.231936 2.205665 3.395864 3.235088 2.935972 3.944834 3.478736 5.089148 4.725752 5.406772 3.825531 4.533404 1.773411 0.000000 4.843079 5.157924 2.194958 1.106468 2.973867 2.191066 2.954492 4.296360 5.032970 5.284083 6.413940 6.608648 7.085695 3.916258 6.490388 3.071143 2.402518 0.000000 5.973703 4.821633 2.229846 1.104188 3.352460 2.233103 3.336087 4.758360 5.841073 5.394283 7.167191 6.803222 7.572647 5.353259 5.953326 2.447228 2.829286 1.783108 0.000000 5.372810 4.833985 3.056862 2.225292 3.039881 1.110428 2.172902 4.406137 5.327153 5.176024 6.621760 6.506074 7.120118 5.198534 6.026357 3.274686 4.092951 3.065764 2.442362 0.000000 4.770839 5.750441 3.397942 2.234568 3.255644 1.107139 2.203248 4.620303 5.174555 5.750134 6.562286 7.030362 7.365505 4.251156 7.114380 4.095760 4.157234 2.397526 2.830164 1.776312 0.000000 2.992130 4.440910 3.438235 3.463424 2.178916 2.310346 1.095227 2.853605 3.144205 3.992995 4.349454 5.010572 5.140588 3.364971 5.784654 4.017801 4.235888 3.915854 4.361280 2.762724 2.667697 0.000000 2.532336 5.314818 5.972579 6.972354 4.715646 6.700718 5.237552 3.457094 2.160595 3.908342 1.093422 3.448885 2.190087 3.777469 6.185049 6.490230 5.937403 7.078829 7.993839 7.378440 7.128463 4.913248 0.000000 5.323627 2.750910 5.364721 6.837939 4.723895 6.972824 5.772628 3.483474 3.918339 2.187878 3.432280 1.093053 2.174038 6.227625 2.528751 5.085695 5.410155 7.424076 7.441007 7.219567 7.909770 5.944982 4.351458 0.000000 4.544110 4.645352 6.481890 7.811911 5.446744 7.724790 6.286745 3.963281 3.435629 3.432046 2.169890 2.174991 1.095395 5.709369 4.917670 6.597834 6.439697 8.166285 8.657190 8.183190 8.434814 6.142266 2.530733 2.497839 0.000000 2.139897 4.904619 3.410628 3.962867 2.903329 4.274462 3.473369 2.899060 2.599180 4.100222 3.687811 4.861152 4.688621 1.105708 6.249881 4.393597 3.039126 3.580957 4.996676 5.304244 4.518676 3.872032 4.040679 5.868014 5.615310 0.000000 2.065287 6.390817 4.975485 5.216785 4.186838 5.125351 4.285964 4.104544 3.263182 5.401335 4.101642 5.949091 5.396789 1.103280 7.741843 5.994400 4.773288 4.726397 6.290520 6.167000 5.039987 4.275278 3.995623 7.016107 6.178314 1.809383 0.000000 2.128197 5.527437 3.661495 3.611613 2.898626 3.340405 2.673593 3.395389 3.104479 4.815962 4.376205 5.723560 5.533551 1.103312 6.974253 4.708241 3.769967 3.233646 4.693263 4.389245 3.240468 2.815598 4.637480 6.782808 6.500642 1.798909 1.810240 0.000000 6.481453 2.134527 4.785421 6.269340 4.817791 6.779654 5.994034 4.134133 5.139168 2.792225 5.183765 2.854059 4.214535 6.986782 1.107524 4.128329 4.769922 6.953083 6.562271 6.892250 7.836675 6.519846 6.217640 2.320903 4.729788 6.375903 7.909582 7.353030 0.000000 6.435800 2.132600 5.061303 6.384296 4.741432 6.494678 5.626306 4.094875 5.094916 2.776896 5.128387 2.834295 4.164295 7.187354 1.107408 4.367682 5.414233 7.232813 6.694933 6.400211 7.555467 5.937949 6.160775 2.330592 4.678803 6.826629 8.164661 7.422574 1.809199 0.000000 6.947923 2.046630 4.381036 5.626844 4.626879 6.067094 5.576842 4.443115 5.719237 3.334320 6.093665 3.930708 5.338273 7.360158 1.100268 3.438244 4.682908 6.502529 5.686542 5.921024 7.172170 6.179493 7.181454 3.622391 6.015200 6.828549 8.396079 7.462199 1.804541 1.804842 0.000000 C13H16O2 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 0 188.13789999999995 AuxInfo=1/0/N:14,15,6,4,13,7,3,11,12,5,9,10,8,1,2/E:(1,2)(8,9)(11,12)(14,15)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31OOCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s5;s1s8;s2s8;s9;s10;s11s12;s1;s2;s3;s3;s4;s4;s6;s6;s7;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7525419 0.5471051 0.3453931 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= 7503 NPrTT= 38038 LenC2= 7051 LenP2D= 23626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.11D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -654.272480765731 -654.344906722703 -0.072425956972 -654.492102841926 -0.147196119223 -654.499483853262 -0.007381011337 -654.512366082625 -0.012882229363 -654.513786178502 -0.001420095876 -654.513811116838 -0.000024938336 -654.513818934498 -0.000007817660 -654.513748019007 0.000070915491 -654.513748130614 -0.000000111607 -654.513748222542 -0.000000091929 -654.513748322327 -0.000000099784 -654.513748328979 -0.000000006652 -654.513748329140 -0.000000000161 -654.513748329258 -0.000000000119 -654.513748329223 0.000000000035 -654.513748329 16 6.511959235434e+02 -3.508458183779e+03 1.211114122395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742797. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 3.49D+02 1.22D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 1.00D+02 2.13D+00. 93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 4.14D-01 5.60D-02. 93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 1.68D-04 1.22D-03. 51 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 1.23D-08 7.82D-06. 5 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 7.42D-13 6.86D-08. 2 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 7.69D-16 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 430 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.521 -0.192 160.940 5.221 3.315 95.408 331.712 5.688 298.079 24.344 16.113 166.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1697.700S 2018-03-25T19:26:53.000+02:00 -18.78903 -18.77098 -9.96127 -9.95522 -9.94997 -9.93488 -9.90948 -9.90295 -9.89852 -9.89764 -9.89051 -9.88935 -9.88660 -9.88514 -9.88242 -0.96449 -0.94489 -0.77282 -0.75295 -0.69099 -0.67783 -0.64314 -0.62588 -0.62168 -0.60923 -0.54274 -0.52669 -0.50521 -0.48254 -0.45748 -0.44037 -0.43520 -0.42316 -0.41133 -0.40696 -0.40222 -0.39354 -0.38546 -0.36865 -0.34447 -0.34288 -0.33801 -0.32924 -0.31717 -0.30102 -0.29748 -0.29396 -0.29243 -0.28834 -0.27188 -0.26315 -0.24017 -0.20844 -0.18382 -0.17973 -0.04134 -0.01761 0.00495 0.04133 0.05779 0.08383 0.09065 0.10510 0.10815 0.11560 0.11850 0.13024 0.14292 0.14614 0.15067 0.15586 0.15693 0.16644 0.16917 0.17336 0.18339 0.19086 0.19271 0.20054 0.20879 0.21783 0.22326 0.23370 0.23984 0.24164 0.24600 0.26056 0.26398 0.27451 0.28013 0.28540 0.29332 0.29637 0.30200 0.31430 0.31723 0.33112 0.34636 0.35082 0.36052 0.36720 0.36981 0.37420 0.38574 0.39119 0.39860 0.40190 0.41162 0.43056 0.44046 0.44702 0.45042 0.45223 0.47647 0.48208 0.49069 0.51174 0.51926 0.53558 0.56356 0.56637 0.57333 0.58595 0.61255 0.62535 0.64518 0.67585 0.68640 0.71209 0.73235 0.78612 0.80941 0.84958 0.85031 0.87397 0.88880 0.90061 0.91917 0.93905 0.94819 0.96263 0.97094 1.00553 1.01380 1.03121 1.04437 1.04805 1.06182 1.07044 1.08952 1.09841 1.13102 1.13932 1.17204 1.18183 1.18978 1.21212 1.22299 1.22605 1.25602 1.27948 1.32048 1.36130 1.43906 1.45010 1.75068 1.82374 22.30865 22.50954 22.52478 22.53192 22.57537 22.59574 22.61208 22.63666 22.66769 22.69164 22.72440 22.75418 22.79537 41.55533 41.58770 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O C 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 H H -0.295076 -0.281873 -0.545294 -0.451718 0.319631 -0.459640 -0.377163 0.069429 0.192593 0.210883 -0.391134 -0.395758 -0.211883 -0.515953 -0.538127 0.250349 0.213845 0.213484 0.213856 0.220034 0.210334 0.260516 0.251118 0.238437 0.224438 0.220839 0.228638 0.241461 0.219203 0.223711 0.240821 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 O O C C C C C C C C C C C C C -0.295076 -0.281873 -0.081100 -0.024378 0.319631 -0.029273 -0.116647 0.069429 0.192593 0.210883 -0.140016 -0.157321 0.012555 0.174985 0.145608 0.00000 -1.68290442e-01 -7.25977992e-01 -4.80241092e-01 1.88520671e+02 -1.92420107e-01 1.60940126e+02 5.22092395e+00 3.31507922e+00 9.54082281e+01 -64.2336 -17.5890 -12.0703 -4.8915 -0.0003 0.0003 0.0005 32.6774 57.9797 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -63.9283 32.2577 57.9473 80.9599 94.2568 105.8615 142.3328 164.4433 192.0305 199.7475 250.9231 265.5364 286.0769 314.5414 366.6618 403.5557 459.7912 490.5984 536.1070 561.1618 590.3007 615.6266 637.7091 712.0480 724.2549 784.9240 806.3818 822.4324 843.7439 857.3076 860.1958 892.4372 909.1825 953.2387 957.2795 966.6487 981.4756 1040.0802 1051.7152 1054.3064 1082.6816 1104.7792 1108.9031 1121.2593 1144.2529 1149.4474 1171.2520 1180.0374 1195.0640 1215.6159 1240.0408 1249.7630 1255.2857 1288.4279 1290.8306 1319.6417 1364.9946 1416.6368 1431.9924 1449.0380 1450.4002 1454.1533 1462.0780 1464.5434 1465.9097 1467.3440 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