Gaussian 09 GINC-KIMIK2063 CBGUSER 000255303 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.3032999999998 0 1 AuxInfo=1/0/N:16,14,15,18,19,17,10,11,20,12,13,6,8,7,9,5,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:30SS1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s3s4;s1s7;s1s2s4;s6;s6;s8;s5s12;s10;s11;s14s15;s13;s17;s18;s5s19;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13037.inp" -scrdir="/scratch/" chk=000255303.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 000255303 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 32 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 3 4 4 4 5 5 6 6 7 8 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 8 9 9 7 6 7 9 13 20 10 11 8 12 14 21 15 22 13 23 17 16 24 16 25 26 18 27 19 28 20 29 30 1.7539 1.7898 1.6081 1.2026 1.4583 1.4544 1.3895 1.3672 1.3536 1.4026 1.4028 1.4868 1.3354 1.3974 1.089 1.3972 1.0896 1.477 1.105 1.4057 1.3988 1.0897 1.3992 1.0898 1.089 1.4002 1.0898 1.3951 1.0911 1.4082 1.088 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 13 4 4 10 3 3 4 1 1 7 1 1 2 6 6 14 6 6 15 8 8 13 5 5 12 10 10 16 11 11 16 14 14 15 13 13 18 17 17 19 18 18 20 5 5 19 1 4 4 4 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 7 9 9 20 10 11 11 4 8 8 7 12 12 2 4 4 14 21 21 15 22 22 13 23 23 12 17 17 16 24 24 16 25 25 15 26 26 18 27 27 19 28 28 20 29 29 19 30 30 94.2515 120.8767 121.7402 117.3829 118.0535 118.936 119.4518 121.6092 122.0818 128.3407 109.5743 110.1453 125.6077 124.2387 123.2596 108.6349 128.1038 118.7359 120.7348 120.5266 118.6781 120.8822 120.4385 124.4467 120.6 114.941 114.7629 122.592 122.632 120.3731 119.5985 120.0284 120.4295 119.5784 119.992 120.1725 119.9231 119.9045 118.411 121.0869 120.4991 119.5837 119.958 120.4582 118.6243 121.0195 120.356 122.7235 115.9499 121.3263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 7 7 9 9 6 6 9 9 6 6 7 7 20 20 13 13 4 4 11 11 4 4 10 10 3 3 4 4 1 1 7 7 6 6 21 21 6 6 22 22 8 8 23 23 5 5 12 12 10 10 24 24 11 11 25 25 13 13 27 27 17 17 28 28 18 18 29 29 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 8 8 9 9 6 6 6 6 7 7 7 7 9 9 9 9 13 13 20 20 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 7 12 2 4 10 11 10 11 3 8 3 8 1 2 1 2 12 17 19 30 14 21 14 21 15 22 15 22 1 12 1 12 13 23 13 23 16 24 16 24 16 25 16 25 5 17 5 17 18 27 18 27 15 26 15 26 14 26 14 26 19 28 19 28 20 29 20 29 5 30 5 30 -0.0887 178.8987 179.0206 -0.5343 62.0815 -117.3014 -117.7738 62.8432 -1.6102 178.9831 178.2512 -1.1555 -179.0662 1.4068 1.0736 -178.4533 179.9627 -1.3218 0.7843 -179.3904 -179.5361 -0.1294 -0.1671 179.2396 179.8022 -0.5839 0.4363 -179.9498 -178.6952 2.3006 0.6639 -178.3403 1.5721 -177.0858 -179.5778 1.7642 -0.1824 179.8389 -179.5903 0.4309 -0.3593 179.6771 -179.975 0.0615 -132.6558 48.6293 46.0703 -132.6446 0.94 -178.433 179.555 0.1819 0.256 -179.795 -179.7654 0.1836 0.0206 -179.9284 179.984 0.035 0.0037 179.8917 179.3806 -0.7314 -0.5031 179.6349 179.6094 -0.2526 0.1122 -179.7039 179.9751 0.159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 164 180 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 30 30 30 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= 11026 NPrTT= 55726 LenC2= 9161 LenP2D= 28773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.79D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00414 0.00915 0.00922 0.01173 0.01398 0.01482 0.01717 0.01793 0.01981 0.02046 0.02066 0.02073 0.02085 0.02091 0.02092 0.02096 0.02103 0.02105 0.02109 0.02114 0.02116 0.02123 0.02199 0.02285 0.02918 0.04001 0.04523 0.14750 0.15985 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16022 0.16112 0.21616 0.21995 0.22007 0.22279 0.22544 0.22717 0.23525 0.24120 0.24637 0.24988 0.25026 0.25156 0.25244 0.25699 0.26296 0.27688 0.32926 0.33120 0.33678 0.33953 0.34695 0.34805 0.34838 0.34851 0.34886 0.34931 0.34954 0.35088 0.36530 0.37115 0.39820 0.41557 0.41742 0.42963 0.43710 0.44632 0.45327 0.45515 0.45835 0.45860 0.46585 0.47324 0.48611 0.50818 0.52940 0.63831 0.95317 RFO step: Lambda=-5.69023412D-08. 1 2 0.00036489 0.00000010 0.00000026 0.00000026 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 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 3.43982 3.49154 3.16991 2.37041 2.74801 2.72898 2.63973 2.61753 2.56549 2.66708 2.66795 2.81538 2.59088 2.66810 2.06733 2.66699 2.06727 2.76409 2.07678 2.69513 2.67159 2.06919 2.67272 2.06928 2.06997 2.66489 2.06600 2.67024 2.06889 2.67813 2.06787 2.07122 1.60146 2.08820 2.13440 2.06054 2.06461 2.07993 2.08858 2.11450 2.14909 2.20187 1.93223 1.92541 2.25227 2.10551 2.12719 1.90482 2.25108 2.08077 2.09587 2.10651 2.08068 2.09513 2.10738 2.28827 2.01116 1.98376 1.97633 2.11927 2.18759 2.09821 2.08716 2.09782 2.09834 2.08733 2.09751 2.09385 2.09494 2.09439 2.08155 2.11509 2.08655 2.08110 2.09676 2.10533 2.06355 2.11895 2.10069 2.15630 2.01987 2.10702 0.00367 -3.13882 3.11121 -0.01612 1.07260 -2.04936 -2.05891 1.10232 -0.01125 3.12748 3.12069 -0.02377 -3.12545 0.03172 0.02608 -3.09994 -3.14098 0.00027 -0.00117 3.14128 -3.12482 0.00814 -0.00316 3.12979 3.12875 -0.01672 0.00719 -3.13828 -3.13518 0.00722 0.00938 -3.13140 -0.00320 3.13652 3.13742 -0.00605 -0.00290 3.13864 -3.13580 0.00574 -0.00517 3.13894 3.14033 0.00125 3.12988 -0.01135 -0.00986 3.13209 0.00083 3.14150 -3.14115 -0.00047 0.00486 -3.13923 -3.13669 0.00241 -0.00077 -3.13987 3.13829 -0.00081 -0.00106 3.14102 3.14144 0.00033 0.00023 -3.14120 3.14134 -0.00009 0.00093 -3.14156 -3.14083 -0.00013 0.00001 -0.00003 -0.00006 0.00003 0.00003 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 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0.00006 0.00003 -0.00002 0.00003 0.00005 -0.00006 -0.00004 -0.00003 -0.00002 0.00006 0.00008 -0.00011 -0.00009 0.00008 0.00011 -0.00011 0.00016 -0.00013 0.00013 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00004 -0.00003 0.00059 0.00028 0.00033 0.00001 -0.00013 -0.00006 0.00022 0.00028 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00011 0.00006 0.00005 0.00000 -0.00003 -0.00009 0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00006 0.00009 -0.00005 -0.00005 0.00008 0.00005 -0.00008 -0.00015 -0.00007 0.00004 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00010 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00003 0.00001 0.00001 -0.00004 0.00003 -0.00006 0.00001 0.00005 -0.00010 0.00005 0.00005 -0.00015 0.00000 0.00015 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00006 -0.00011 0.00017 0.00015 -0.00002 -0.00013 0.00001 0.00000 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0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00003 0.00003 -0.00004 0.00004 0.00000 -0.00004 -0.00002 0.00006 -0.00010 0.00001 0.00010 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00011 -0.00003 0.00014 0.00011 0.00000 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00005 0.00012 0.00005 0.00018 -0.00014 0.00024 0.00024 0.00022 0.00022 0.00007 -0.00007 0.00008 -0.00005 0.00016 -0.00020 0.00014 -0.00022 -0.00021 0.00062 -0.00008 -0.00049 -0.00004 -0.00005 -0.00003 -0.00004 0.00003 0.00002 0.00002 0.00001 -0.00020 -0.00014 -0.00007 0.00000 0.00017 0.00015 0.00009 0.00007 0.00001 0.00003 0.00002 0.00004 0.00001 0.00001 0.00002 0.00002 0.00055 -0.00032 0.00057 -0.00030 -0.00073 -0.00080 0.00020 0.00013 0.00002 -0.00001 0.00000 -0.00004 -0.00003 0.00000 -0.00003 0.00001 0.00030 0.00011 0.00037 0.00018 0.00020 -0.00001 0.00039 0.00018 -0.00033 0.00010 -0.00012 0.00031 3.43985 3.49148 3.16983 2.37044 2.74806 2.72894 2.63965 2.61746 2.56551 2.66707 2.66794 2.81538 2.59083 2.66810 2.06733 2.66699 2.06727 2.76412 2.07680 2.69519 2.67159 2.06919 2.67272 2.06929 2.06997 2.66485 2.06600 2.67024 2.06889 2.67810 2.06787 2.07121 1.60147 2.08819 2.13438 2.06057 2.06461 2.07993 2.08855 2.11453 2.14905 2.20191 1.93223 1.92537 2.25225 2.10556 2.12708 1.90482 2.25118 2.08075 2.09588 2.10652 2.08066 2.09514 2.10738 2.28816 2.01113 1.98390 1.97644 2.11927 2.18748 2.09821 2.08716 2.09782 2.09835 2.08733 2.09751 2.09385 2.09494 2.09439 2.08155 2.11506 2.08657 2.08108 2.09680 2.10530 2.06356 2.11894 2.10069 2.15630 2.01981 2.10708 0.00379 -3.13877 3.11140 -0.01626 1.07284 -2.04912 -2.05869 1.10253 -0.01118 3.12742 3.12077 -0.02381 -3.12529 0.03152 0.02621 -3.10016 -3.14119 0.00089 -0.00125 3.14079 -3.12486 0.00809 -0.00319 3.12975 3.12878 -0.01670 0.00721 -3.13827 -3.13539 0.00708 0.00931 -3.13141 -0.00303 3.13667 3.13751 -0.00598 -0.00290 3.13868 -3.13579 0.00578 -0.00516 3.13894 3.14035 0.00127 3.13043 -0.01167 -0.00929 3.13179 0.00010 3.14070 -3.14095 -0.00034 0.00488 -3.13924 -3.13669 0.00237 -0.00081 -3.13987 3.13826 -0.00080 -0.00076 3.14114 -3.14138 0.00051 0.00044 -3.14121 -3.14146 0.00008 0.00060 -3.14146 -3.14094 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.001220 0.000365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.125275e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 4 4 5 5 6 6 7 8 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 8 9 9 7 6 7 9 13 20 10 11 8 12 14 21 15 22 13 23 17 16 24 16 25 26 18 27 19 28 20 29 30 1.8203 1.8476 1.6774 1.2544 1.4542 1.4441 1.3969 1.3851 1.3576 1.4114 1.4118 1.4898 1.371 1.4119 1.094 1.4113 1.094 1.4627 1.099 1.4262 1.4137 1.095 1.4143 1.095 1.0954 1.4102 1.0933 1.413 1.0948 1.4172 1.0943 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 7 13 4 4 10 3 3 4 1 1 7 1 1 2 6 6 14 6 6 15 8 8 13 5 5 12 10 10 16 11 11 16 14 14 15 13 13 18 17 17 19 18 18 20 5 5 19 1 4 4 4 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 7 9 9 20 10 11 11 4 8 8 7 12 12 2 4 4 14 21 21 15 22 22 13 23 23 12 17 17 16 24 24 16 25 25 15 26 26 18 27 27 19 28 28 20 29 29 19 30 30 91.7571 119.6448 122.2924 118.0604 118.2934 119.1714 119.667 121.1518 123.1336 126.1576 110.7086 110.3178 129.0455 120.6367 121.8788 109.138 128.9772 119.2193 120.0848 120.6941 119.214 120.0419 120.7437 131.108 115.2309 113.661 113.2352 121.425 125.3397 120.2184 119.5852 120.1964 120.2263 119.595 120.1786 119.9687 120.0314 119.9997 119.2638 121.1858 119.5503 119.2381 120.1356 120.6263 118.2327 121.4067 120.3606 123.5468 115.7297 120.7234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 9 9 8 8 7 7 9 9 6 6 9 9 6 6 7 7 20 20 13 13 4 4 11 11 4 4 10 10 3 3 4 4 1 1 7 7 6 6 21 21 6 6 22 22 8 8 23 23 5 5 12 12 10 10 24 24 11 11 25 25 13 13 27 27 17 17 28 28 18 18 29 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 8 8 9 9 6 6 6 6 7 7 7 7 9 9 9 9 13 13 20 20 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 7 12 2 4 10 11 10 11 3 8 3 8 1 2 1 2 12 17 19 30 14 21 14 21 15 22 15 22 1 12 1 12 13 23 13 23 16 24 16 24 16 25 16 25 5 17 5 17 18 27 18 27 15 26 15 26 14 26 14 26 19 28 19 28 20 29 20 29 5 30 5 0.2103 -179.8413 178.2594 -0.9236 61.4553 -117.4197 -117.967 63.158 -0.6445 179.1917 178.8021 -1.3617 -179.0749 1.8175 1.494 -177.6136 -179.9649 0.0157 -0.0671 179.982 -179.0388 0.4662 -0.1811 179.3239 179.2641 -0.9583 0.4119 -179.8104 -179.6327 0.4139 0.5372 -179.4162 -0.1831 179.7094 179.7607 -0.3468 -0.1664 179.8309 -179.6683 0.329 -0.2964 179.8478 179.9275 0.0717 179.3291 -0.6506 -0.5647 179.4556 0.0475 179.9947 -179.9744 -0.0271 0.2783 -179.8646 -179.719 0.1381 -0.0442 -179.9012 179.8108 -0.0463 -0.0605 179.9672 -180.0087 0.0191 0.0132 -179.9775 -180.0147 -0.0054 0.0531 -179.9983 -179.9562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.3032999999998 AuxInfo=1/0/N:16,14,15,18,19,17,10,11,20,12,13,6,8,7,9,5,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:30SS1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s3s4;s1s7;s1s2s4;s6;s6;s8;s5s12;s10;s11;s14s15;s13;s17;s18;s5s19;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.991027 0.000000 3.841134 5.010210 0.000000 2.592972 2.697070 2.327958 0.000000 4.304549 7.241348 5.221488 5.880918 0.000000 4.008171 3.149205 2.851180 1.458258 7.225862 0.000000 2.661416 3.980347 1.202568 1.454408 4.798089 2.533512 0.000000 1.753913 4.173773 2.423879 2.403114 3.531927 3.785507 1.486833 0.000000 1.789821 1.608058 3.540985 1.389497 5.847215 2.487791 2.430014 2.597137 0.000000 4.931277 4.137094 3.101493 2.464349 7.933578 1.402600 3.153310 4.496899 3.532640 0.000000 4.746807 3.347857 3.878824 2.471000 7.992980 1.402758 3.581387 4.729515 3.139927 2.448968 0.000000 2.754430 5.467445 2.988790 3.680917 2.396272 4.988216 2.495643 1.335400 3.916270 5.574456 5.932955 0.000000 3.198986 6.173487 4.464319 4.879392 1.367162 6.274442 3.877213 2.489169 4.775646 6.920166 7.164707 1.476960 0.000000 6.257336 5.055622 4.249893 3.739781 9.255309 2.409304 4.463865 5.855118 4.738225 1.397426 2.809832 6.912606 8.285662 0.000000 6.113298 4.435831 4.842869 3.743464 9.306943 2.408507 4.773732 6.034212 4.454039 2.808572 1.397179 7.202964 8.489573 2.425176 0.000000 6.758416 5.180681 4.997530 4.237341 9.874150 2.779110 5.132758 6.509315 5.111578 2.426106 2.426929 7.627587 8.985183 1.398759 1.399165 0.000000 3.233300 6.131508 5.323124 5.326683 2.432226 6.760630 4.573442 3.135783 4.936711 7.356696 7.711426 2.529175 1.405749 8.752747 9.049826 9.511929 0.000000 4.388718 7.212280 6.682771 6.658472 2.809579 8.105741 5.941613 4.479599 6.151969 8.741412 8.997811 3.788811 2.410337 10.137536 10.356986 10.870715 1.400200 0.000000 5.249439 8.150449 7.221177 7.432464 2.424029 8.873920 6.588028 5.136267 7.022048 9.579310 9.678871 4.232802 2.757912 10.960940 11.047454 11.630543 2.415735 1.395131 0.000000 5.176973 8.126921 6.551062 7.056424 1.353556 8.444817 6.063084 4.711164 6.852001 9.179142 9.188920 3.647812 2.332776 10.521811 10.531172 11.136902 2.761100 2.410759 1.408195 0.000000 4.844428 4.514398 2.906047 2.686322 7.609092 2.171265 3.026945 4.258705 3.722701 1.088986 3.434991 5.213234 6.532627 2.164399 3.897526 3.415290 6.894351 8.283794 9.174262 8.834740 0.000000 4.507479 3.143446 4.256133 2.699900 7.724544 2.173506 3.782890 4.688326 3.035298 3.436606 1.089640 5.877858 6.988650 3.899471 2.163789 3.415997 7.552341 8.758939 9.361330 8.858215 4.335763 0.000000 3.764078 6.274197 2.770800 4.141995 2.673457 5.264524 2.748760 2.122906 4.676045 5.693127 6.226655 1.105032 2.186083 6.954480 7.395074 7.713293 3.362723 4.518145 4.775690 3.982996 5.285186 6.267486 0.000000 7.063665 5.950804 4.846959 4.616679 9.919592 3.398991 5.191403 6.571661 5.622944 2.155139 3.899555 7.546567 8.925677 1.089735 3.412330 2.160934 9.358127 10.749592 11.607130 11.189366 2.488832 4.989195 7.507574 0.000000 6.836087 4.994236 5.753103 4.622533 10.006703 3.398383 5.661583 6.854703 5.193489 3.898394 2.154782 8.016193 9.261311 3.412112 1.089832 2.160991 9.848451 11.116020 11.753124 11.206484 4.987352 2.487176 8.223872 4.311286 0.000000 7.841486 6.137817 5.983105 5.326347 10.930061 3.868115 6.194399 7.587837 6.176528 3.411032 3.411474 8.686055 10.057888 2.159207 2.159374 1.089006 10.594097 11.956032 12.713599 12.202817 4.313010 4.312856 8.727628 2.487333 2.486879 0.000000 2.857411 5.525109 5.150162 4.894553 3.415154 6.291412 4.321229 3.005160 4.424386 6.793911 7.320896 2.782266 2.178470 8.187250 8.624590 9.006284 1.089770 2.167260 3.407706 3.850602 6.278171 7.252984 3.677587 8.749888 9.467834 10.079647 0.000000 4.879850 7.492229 7.460296 7.237451 3.900634 8.671752 6.657500 5.222021 6.598163 9.267504 9.584417 4.684900 3.404750 10.660929 10.934087 11.421700 2.162580 1.091065 2.163337 3.408318 8.776029 9.360655 5.459463 11.244841 11.702304 12.502731 2.498162 0.000000 6.218282 9.052978 8.307675 8.478913 3.398643 9.926333 7.667836 6.209252 8.003703 10.647520 10.704722 5.319384 3.845418 12.031342 12.081663 12.690013 3.410205 2.166659 1.087955 2.171445 10.240546 10.349232 5.835022 12.679903 12.765729 13.774828 4.319789 2.508874 0.000000 6.112298 9.017860 7.244411 7.883677 2.082562 9.231985 6.849170 5.575078 7.737682 9.996240 9.901476 4.478794 3.308449 11.306898 11.225309 11.869850 3.858061 3.418019 2.189735 1.097604 9.691188 9.523671 4.649557 11.987719 11.852316 12.920120 4.947258 4.335637 2.528676 0.000000 0.7961186 0.1389662 0.1254279 -10.03928 -10.01424 -9.96698 -9.96396 -9.96288 -9.95267 -9.94146 -9.93914 -9.93390 -9.93194 -9.91990 -9.91961 -9.91559 -9.91539 -9.91498 -7.73525 -7.66767 -5.75752 -5.75236 -5.74530 -5.69012 -5.68510 -5.67751 -1.01918 -0.92701 -0.89002 -0.81601 -0.78733 -0.75516 -0.75388 -0.73108 -0.69513 -0.69369 -0.67913 -0.62278 -0.59615 -0.58586 -0.58449 -0.56382 -0.53805 -0.51956 -0.48868 -0.48173 -0.45709 -0.44934 -0.44467 -0.43790 -0.42428 -0.41130 -0.40481 -0.40415 -0.39107 -0.38984 -0.37817 -0.37249 -0.35650 -0.35535 -0.34991 -0.34253 -0.33460 -0.32574 -0.32240 -0.31163 -0.27794 -0.26625 -0.25481 -0.25196 -0.23969 -0.23051 -0.21866 -0.21572 -0.20221 -0.12130 -0.07730 -0.07242 -0.05772 -0.04595 -0.03870 -0.00579 0.02276 0.03556 0.07052 0.07771 0.08837 0.09097 0.10356 0.11622 0.12055 0.12515 0.12917 0.13259 0.13522 0.13862 0.14107 0.14787 0.17079 0.17998 0.18396 0.19990 0.20716 0.21657 0.21850 0.22550 0.23051 0.23689 0.24167 0.25619 0.26235 0.26381 0.27581 0.28000 0.28977 0.29148 0.30387 0.31123 0.32039 0.32819 0.33157 0.33622 0.34070 0.34377 0.34748 0.35208 0.35505 0.36448 0.36660 0.37092 0.37589 0.38125 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0.49692 0.91310 0.76437 0.93489 -0.00378 0.21594 0.11020 1.17438 0.81414 0.75838 0.50563 0.93732 0.77994 0.90624 0.14538 0.20942 -0.05663 1.17442 0.81415 0.77135 0.49587 0.87171 0.76900 0.94492 0.15031 0.20488 0.17351 0.51542 0.23045 0.51464 0.21876 0.50032 0.21591 0.51772 0.24694 0.51769 0.24671 0.51824 0.24518 0.51437 0.21917 0.51613 0.23636 0.51573 0.24408 0.51517 0.23623 -1.8416 0.2402 1.4038 2.3280 -91.3417 -137.3136 -130.3892 6.2854 -8.2544 9.8221 28.3398 -17.6321 -10.7077 6.2854 -8.2544 9.8221 -81.2063 80.5490 -53.5127 1.2799 8.3792 -16.7964 -18.0894 21.4842 -21.4283 29.7152 -7483.3182 -1289.7824 -702.2809 324.8927 -223.0905 45.4143 244.2563 -163.9711 213.7439 -1793.0828 -1644.0816 -329.9276 144.4533 -37.7922 33.7985 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 0 288.3032999999998 AuxInfo=1/0/N:16,14,15,18,19,17,10,11,20,12,13,6,8,7,9,5,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:30SS1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s3s4;s1s7;s1s2s4;s6;s6;s8;s5s12;s10;s11;s14s15;s13;s17;s18;s5s19;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.082413 0.000000 3.948173 5.139792 0.000000 2.656571 2.777208 2.374690 0.000000 4.853846 7.837864 5.001803 6.078152 0.000000 4.071180 3.230010 2.857025 1.454182 7.327859 0.000000 2.723289 4.055919 1.254367 1.444115 4.825685 2.505499 0.000000 1.820276 4.277931 2.449132 2.413849 3.713226 3.781370 1.489832 0.000000 1.847646 1.677444 3.602554 1.396882 6.279263 2.497269 2.436102 2.633144 0.000000 5.000943 4.221693 3.087271 2.471302 7.792360 1.411360 3.126467 4.487296 3.552558 0.000000 4.822145 3.431081 3.884409 2.477945 8.275770 1.411817 3.566431 4.742697 3.161760 2.459008 0.000000 2.887448 5.626100 2.933349 3.699809 2.378368 4.969951 2.486187 1.371033 3.998520 5.525169 5.939352 0.000000 3.493314 6.520303 4.388318 4.993780 1.385136 6.340469 3.904273 2.579966 5.014845 6.931660 7.267064 1.462693 0.000000 6.345776 5.153674 4.228966 3.761931 9.102120 2.435337 4.448514 5.857795 4.776721 1.411896 2.831029 6.865211 8.293216 0.000000 6.205396 4.528421 4.841018 3.765797 9.518675 2.435162 4.767424 6.055123 4.493236 2.830862 1.411313 7.202184 8.574996 2.448809 0.000000 6.858357 5.282909 4.985644 4.266497 9.890824 2.812411 5.126918 6.526954 5.158899 2.449765 2.449875 7.604702 9.030595 1.413744 1.414343 0.000000 3.323870 6.386080 5.418724 5.465756 2.452064 6.901186 4.671337 3.191758 5.110289 7.619220 7.751276 2.566479 1.426202 9.013320 9.124750 9.689004 0.000000 4.648026 7.656690 6.743260 6.874706 2.838148 8.311326 6.061595 4.591402 6.469772 9.014236 9.145970 3.826746 2.447247 10.410692 10.524495 11.098381 1.410200 0.000000 5.750372 8.820191 7.156356 7.705666 2.444999 9.094442 6.694578 5.313211 7.503193 9.697619 9.975209 4.255268 2.797575 11.072104 11.315514 11.816605 2.435548 1.413029 0.000000 5.780502 8.844164 6.354725 7.309324 1.357597 8.608228 6.119784 4.904596 7.366650 9.101755 9.534546 3.638456 2.354633 10.429323 10.808530 11.216241 2.772301 2.428942 1.417207 0.000000 4.897794 4.587320 2.893930 2.688064 7.299645 2.176398 2.997244 4.235085 3.732242 1.093986 3.446710 5.142087 6.506386 2.183379 3.924788 3.445015 7.241256 8.599364 9.218528 8.590371 0.000000 4.567962 3.210956 4.268572 2.697947 8.187954 2.176324 3.767912 4.701783 3.044906 3.446333 1.093955 5.903353 7.124929 3.924936 2.183354 3.445496 7.484842 8.841790 9.728729 9.385052 4.343930 0.000000 3.835991 6.311524 2.550325 4.021366 2.464631 5.081600 2.614592 2.090946 4.638673 5.460269 6.073583 1.098986 2.153482 6.712687 7.219798 7.499680 3.486342 4.598718 4.741994 3.822049 5.035436 6.155234 0.000000 7.150762 6.048989 4.819933 4.640925 9.624965 3.427402 5.176608 6.569254 5.663036 2.172316 3.925989 7.481521 8.899633 1.094968 3.442393 2.180553 9.678828 11.054322 11.651462 10.950345 2.510962 5.019885 7.243684 0.000000 6.928816 5.082777 5.753363 4.646864 10.316713 3.427446 5.659052 6.880328 5.234866 3.925879 2.171940 8.025266 9.362678 3.442228 1.095018 2.180943 9.863151 11.244731 12.060416 11.585944 5.019794 2.511362 8.064372 4.349254 0.000000 7.948642 6.244296 5.970228 5.361874 10.922617 3.907794 6.193614 7.609659 6.231329 3.441567 3.441339 8.661405 10.096601 2.179127 2.179327 1.095383 10.778360 12.187138 12.887517 12.256776 4.350614 4.350788 8.507675 2.512687 2.512493 0.000000 2.530190 5.491338 5.394636 4.969047 3.442574 6.423009 4.446062 2.977673 4.375748 7.233459 7.210033 2.850065 2.200932 8.625238 8.605179 9.235077 1.093278 2.169021 3.426004 3.865523 6.933107 6.888971 3.914743 9.345015 9.312609 10.330383 0.000000 5.013769 7.862450 7.592735 7.451419 3.932955 8.904422 6.798583 5.309001 6.861226 9.667221 9.683520 4.733641 3.443882 11.068197 11.082011 11.714094 2.176578 1.094808 2.184364 3.431470 9.284419 9.313780 5.591095 11.741911 11.765582 12.808767 2.499041 0.000000 6.761265 9.809845 8.239164 8.788162 3.421942 10.183284 7.788765 6.402309 8.542981 10.785868 11.053313 5.346966 3.891155 12.162226 12.399513 12.910153 3.438736 2.192166 1.094269 2.184853 10.292214 10.782792 5.797296 12.732106 13.133093 13.981579 4.346087 2.541011 0.000000 6.806305 9.847213 6.966923 8.160381 2.082385 9.397472 6.892373 5.790474 8.327170 9.814046 10.334558 4.460581 3.327289 11.100467 11.562635 11.914514 3.867807 3.432606 2.190194 1.096042 9.270393 10.223381 4.420790 11.566765 12.345705 12.928183 4.960870 4.355365 2.530257 0.000000 0.7260805 0.1355222 0.1179370 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= 222 222 222 222 222 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 55726 LenC2= 9061 LenP2D= 28453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.43D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 222 222 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1556.93228715673 -1556.09599815260 0.836289004124 -1556.77707668305 -0.681078530450 -1557.16559187919 -0.388515196142 -1557.22827946529 -0.062687586096 -1557.25862891685 -0.030349451556 -1557.26313772137 -0.004508804524 -1557.26403253099 -0.000894809625 -1557.26422922750 -0.000196696502 -1557.26425498874 -0.000025761247 -1557.26426282108 -0.000007832337 -1557.26439206004 -0.000129238957 -1557.26439003700 0.000002023038 -1557.26439253576 -0.000002498757 -1557.26439263859 -0.000000102830 -1557.26439270838 -0.000000069791 -1557.26439271356 -0.000000005180 -1557.26439271383 -0.000000000276 -1557.26439271389 -0.000000000060 -1557.26439271388 0.000000000010 -1557.26439271 20 1.552486371151e+03 -6.931382991288e+03 2.187747453158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.24534735e-01 9.44918378e-02 5.52290316e-01 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 16 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.023295792 -0.031317429 0.014713695 0.026331794 -0.044463794 0.023560740 0.016432554 0.067188213 -0.031129310 0.003934537 0.006233132 -0.004039957 0.000702789 0.005493257 -0.006127528 -0.016113119 0.000035747 0.000454155 -0.006345129 -0.056620237 0.026695749 0.023623982 0.007436561 0.000123256 -0.009285418 0.033053152 -0.017792484 -0.005733843 0.001584928 0.001767841 -0.004536282 -0.003479953 -0.002046771 -0.024151148 0.021297828 -0.009903520 0.004791027 0.004582460 -0.006440383 0.004662020 0.008554454 0.005104787 0.005815968 -0.006892750 -0.006144935 0.009940963 0.001753232 -0.000440033 0.002860969 -0.002757895 0.005897395 -0.001075189 -0.003978409 0.012570599 -0.009480712 -0.001400083 -0.006602213 -0.003094750 0.000199007 -0.005373249 -0.002704084 0.001241132 0.001655705 -0.002301746 -0.001522797 -0.000908896 0.004056589 -0.006110457 -0.000016902 0.001540188 0.002883802 0.001777181 0.002010680 -0.002211706 -0.002107708 0.004301568 0.000705903 -0.000322525 0.002260617 0.000317515 0.001780982 -0.001117553 -0.000660335 0.002431910 -0.004336837 -0.001013377 -0.000248060 0.000305357 -0.000131104 0.001110478 0.067188213 0.014674165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1557.28463301747 -1557.28470325741 -0.000070239943 -1557.28470265241 0.000000604997 -1557.28470366084 -0.000001008428 -1557.28470384479 -0.000000183949 -1557.28470387666 -0.000000031873 -1557.28470387743 -0.000000000767 -1557.28470387762 -0.000000000186 -1557.28470387765 -0.000000000035 -1557.28470387762 0.000000000036 -1557.28470388 10 1.551460361950e+03 -6.871937592727e+03 2.158570242726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.140195 -88.071169 -18.776052 -14.090927 -14.017989 -10.040815 -10.027013 -9.972268 -9.972243 -9.966800 -9.955486 -9.944845 -9.943627 -9.939754 -9.938396 -9.924174 -9.923660 -9.920406 -9.920144 -9.919949 -7.741674 -7.673009 -5.764052 -5.759647 -5.751898 -5.696205 -5.690541 -5.683066 -0.992321 -0.922662 -0.885599 -0.805809 -0.778877 -0.752290 -0.745377 -0.724616 -0.692772 -0.691398 -0.676250 -0.623441 -0.597115 -0.590107 -0.584726 -0.563849 -0.537278 -0.515344 -0.483590 -0.479028 -0.457204 -0.449411 -0.441608 -0.437823 -0.416778 -0.407151 -0.403717 -0.401619 -0.389741 -0.388053 -0.380697 -0.375514 -0.355538 -0.349235 -0.346303 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0.14609 -1.10702 0.49512 0.26826 0.29625 -0.04768 -0.07050 -1.01354 -0.44566 0.51389 0.56465 0.52019 -0.01983 0.01246 0.06866 -0.14211 0.01112 0.06558 -0.34521 0.42871 0.38332 0.83815 0.09388 -0.50588 0.65140 -0.32105 1.72684 1.07956 1.45888 -2.86545 0.09467 -0.38822 -0.62078 -0.64051 1.21380 -2.07256 -0.63894 0.31723 0.15976 0.00068 -0.00288 -0.00070 -0.00172 -0.00295 -0.09154 -0.05682 0.03057 -0.07311 0.03496 -0.00920 -0.02758 -0.06540 0.06718 0.02076 -0.00040 -0.00619 0.01485 -0.02016 -0.00405 -0.01307 0.00301 -0.00178 -0.00050 -0.08796 0.00980 -0.01140 0.00583 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74111 1.22722 0.97956 1.00521 1.09479 0.88484 1.79219 1.79971 1.80215 0.21113 0.21034 0.20998 0.62647 0.71985 0.75053 0.40898 0.61371 0.68361 0.74106 1.22732 0.97804 1.00817 1.08369 0.84961 1.80346 1.79636 1.79556 0.21036 0.21203 0.21226 0.76137 0.66125 0.64919 0.67887 0.58205 0.57876 1.13255 0.85911 0.98013 0.85955 1.30209 1.03544 1.02989 0.41269 0.27341 0.29932 1.15923 0.83092 0.82386 0.75218 0.97872 1.03723 1.05894 0.18201 0.17838 0.24074 1.15981 0.83023 0.89265 0.76638 0.96966 1.00033 0.93628 -0.03470 0.26370 0.26540 1.17437 0.81406 0.76238 0.32567 0.78004 0.93902 0.85555 -0.13194 -0.11865 0.11805 1.17453 0.81395 0.79308 0.16958 0.88141 0.81598 0.79287 0.11485 0.07323 0.10232 1.17438 0.81384 0.73803 0.68987 0.92911 0.83133 0.83450 0.05979 0.05375 0.12690 1.17461 0.81408 0.77695 0.67213 0.86577 0.82935 0.81302 0.20552 0.20133 0.21156 1.17439 0.81404 0.75722 0.53767 0.92353 0.90179 0.78645 0.08277 0.13087 0.22738 1.17440 0.81405 0.75752 0.52722 0.91258 0.91915 0.77916 0.05809 0.19253 0.19538 1.17440 0.81386 0.75642 0.60157 0.91147 0.86571 0.82281 -0.02010 0.12689 0.13991 1.17440 0.81394 0.76811 0.38752 0.90433 0.84482 0.82203 -0.08311 0.07904 0.12705 1.17441 0.81415 0.75645 0.52737 0.90225 0.92009 0.78306 0.00203 0.13376 0.19949 1.17441 0.81416 0.75665 0.52346 0.90917 0.90840 0.78796 0.04331 0.06410 0.22313 1.17443 0.81416 0.75743 0.53743 0.93191 0.89168 0.77544 0.14390 0.00878 0.19752 1.17438 0.81400 0.75578 0.54017 0.93301 0.85734 0.82298 0.02635 0.15777 0.18786 1.17444 0.81411 0.75984 0.52200 0.92172 0.85929 0.81638 -0.00923 0.15818 0.17811 1.17442 0.81415 0.75942 0.51713 0.94775 0.84478 0.81163 0.13177 0.05458 0.11333 1.17444 0.81416 0.77110 0.50036 0.88137 0.86960 0.82941 0.14292 0.18785 0.19802 0.51292 0.23499 0.51275 0.22659 0.50064 0.20344 0.51495 0.25190 0.51501 0.25207 0.51518 0.25128 0.51422 0.24223 0.51394 0.24068 0.51259 0.24974 0.51552 0.23583 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 S S O N N C C C C C C C C C C C C C C C H H H H H H H H H H 0.238621 0.170579 -0.184175 -0.242200 -0.049747 0.481436 0.268202 -0.251490 -0.564312 -0.336104 -0.330085 -0.192953 0.161868 -0.213060 -0.204758 -0.232693 -0.269647 -0.194837 -0.168945 -0.369228 0.252092 0.260656 0.295914 0.233155 0.232915 0.233544 0.243550 0.245380 0.237669 0.248654 0.00000 -8.47824748e-01 -2.89232948e-01 1.59593660e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1550 -0.7352 0.4056 2.3128 -87.5304 -131.9702 -138.3224 8.4506 -8.0074 8.3648 31.7439 -12.6959 -19.0481 8.4506 -8.0074 8.3648 -129.7365 71.2541 -123.6535 2.3203 21.2010 -52.1895 -24.9726 22.8257 -37.8741 34.2099 -7577.9441 -1253.9638 -954.2529 235.4006 -353.3514 141.8355 393.1387 -190.4813 372.2712 -1740.5785 -1868.2487 -378.7125 108.9173 -77.1502 41.0344 0 -1557.2847039 6.693E-9 2.252E-5 23.6008429,-9.4390653,-14.1617776,6.2828183,-5.953308,6.219035 C01 [X(C15H10N2O1S2)] -0.8478247 -0.2892329 0.1595937 @ 0.000020202 -0.000025626 0.000000701 -0.000048694 0.000020458 -0.000041886 0.000015577 0.000018248 -0.000017534 -0.000067024 -0.000024178 0.000002269 0.000018205 -0.000045755 -0.000010089 0.000049792 0.000016321 -0.000005011 0.000004280 -0.000026868 0.000032995 -0.000037915 0.000032957 -0.000027028 0.000046453 0.000019025 0.000029275 -0.000013581 -0.000001183 0.000005320 -0.000013892 -0.000005662 -0.000004607 0.000031410 -0.000037492 0.000008415 -0.000020598 0.000099179 0.000027714 0.000000016 -0.000003426 -0.000004077 -0.000001509 0.000007173 0.000000198 0.000002112 0.000001090 0.000001055 -0.000024312 -0.000037448 0.000006071 0.000028906 0.000002664 0.000014925 0.000007677 0.000017239 -0.000001349 -0.000026766 -0.000030558 -0.000002660 -0.000000173 -0.000000328 -0.000001447 0.000002300 0.000003467 -0.000004080 0.000012460 0.000003676 -0.000002357 0.000000355 0.000000949 0.000002972 0.000001304 0.000002956 -0.000004820 -0.000002994 0.000002149 -0.000001907 0.000013993 -0.000010206 -0.000011081 -0.000004621 -0.000004103 -0.000005298 -0.000002007 -0.000006011 0.000000587 0.000009044 0.000011293 0.000012733 288.3032999999998 AuxInfo=1/0/N:16,14,15,18,19,17,10,11,20,12,13,6,8,7,9,5,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:30SS1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s3s4;s1s7;s1s2s4;s6;s6;s8;s5s12;s10;s11;s14s15;s13;s17;s18;s5s19;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000255303 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H10N2OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.3032999999998 0 1 AuxInfo=1/0/N:16,14,15,18,19,17,10,11,20,12,13,6,8,7,9,5,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:30SS1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s3s4;s1s7;s1s2s4;s6;s6;s8;s5s12;s10;s11;s14s15;s13;s17;s18;s5s19;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13709.inp" -scrdir="/scratch/" chk=000255303-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 000255303 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 32 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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| 0.000112 0.000034 0.018737 0.005718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.466751e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1604.6222542955 236 544 236 77 77 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 30 30 30 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 0 288.3032999999998 AuxInfo=1/0/N:16,14,15,18,19,17,10,11,20,12,13,6,8,7,9,5,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:30SS1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s3s4;s1s7;s1s2s4;s6;s6;s8;s5s12;s10;s11;s14s15;s13;s17;s18;s5s19;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.082413 0.000000 3.948173 5.139793 0.000000 2.656572 2.777208 2.374691 0.000000 4.853845 7.837864 5.001803 6.078153 0.000000 4.071180 3.230010 2.857026 1.454182 7.327859 0.000000 2.723288 4.055920 1.254368 1.444115 4.825684 2.505500 0.000000 1.820276 4.277932 2.449132 2.413849 3.713226 3.781370 1.489832 0.000000 1.847646 1.677444 3.602555 1.396883 6.279263 2.497269 2.436102 2.633144 0.000000 5.000943 4.221694 3.087272 2.471301 7.792360 1.411361 3.126468 4.487295 3.552559 0.000000 4.822145 3.431081 3.884409 2.477944 8.275770 1.411816 3.566431 4.742697 3.161760 2.459008 0.000000 2.887447 5.626100 2.933348 3.699809 2.378369 4.969951 2.486187 1.371033 3.998520 5.525168 5.939352 0.000000 3.493313 6.520303 4.388318 4.993780 1.385136 6.340469 3.904273 2.579966 5.014844 6.931659 7.267064 1.462693 0.000000 6.345776 5.153674 4.228966 3.761930 9.102120 2.435336 4.448514 5.857795 4.776721 1.411896 2.831029 6.865210 8.293215 0.000000 6.205397 4.528421 4.841019 3.765797 9.518675 2.435162 4.767425 6.055123 4.493236 2.830863 1.411313 7.202184 8.574996 2.448809 0.000000 6.858357 5.282909 4.985645 4.266498 9.890824 2.812411 5.126919 6.526954 5.158900 2.449766 2.449875 7.604702 9.030595 1.413744 1.414343 0.000000 3.323869 6.386080 5.418724 5.465756 2.452064 6.901186 4.671336 3.191758 5.110289 7.619220 7.751276 2.566479 1.426201 9.013319 9.124750 9.689004 0.000000 4.648026 7.656691 6.743259 6.874706 2.838148 8.311327 6.061595 4.591403 6.469773 9.014236 9.145970 3.826747 2.447248 10.410692 10.524495 11.098381 1.410200 0.000000 5.750372 8.820191 7.156356 7.705667 2.444999 9.094443 6.694578 5.313211 7.503192 9.697619 9.975209 4.255268 2.797575 11.072104 11.315515 11.816605 2.435549 1.413029 0.000000 5.780502 8.844164 6.354724 7.309325 1.357597 8.608229 6.119784 4.904596 7.366650 9.101754 9.534546 3.638456 2.354634 10.429322 10.808531 11.216241 2.772301 2.428942 1.417208 0.000000 4.897794 4.587321 2.893931 2.688064 7.299645 2.176398 2.997245 4.235085 3.732243 1.093986 3.446710 5.142087 6.506386 2.183379 3.924789 3.445016 7.241256 8.599365 9.218528 8.590371 0.000000 4.567962 3.210956 4.268572 2.697947 8.187955 2.176323 3.767913 4.701783 3.044907 3.446334 1.093955 5.903353 7.124929 3.924936 2.183353 3.445496 7.484842 8.841790 9.728730 9.385053 4.343931 0.000000 3.835990 6.311524 2.550324 4.021366 2.464631 5.081599 2.614591 2.090945 4.638672 5.460269 6.073582 1.098986 2.153482 6.712687 7.219798 7.499679 3.486341 4.598718 4.741994 3.822049 5.035436 6.155234 0.000000 7.150761 6.048989 4.819933 4.640924 9.624965 3.427402 5.176608 6.569253 5.663036 2.172316 3.925989 7.481520 8.899632 1.094968 3.442394 2.180553 9.678827 11.054321 11.651462 10.950345 2.510961 5.019885 7.243683 0.000000 6.928816 5.082776 5.753363 4.646863 10.316713 3.427445 5.659051 6.880328 5.234866 3.925879 2.171939 8.025265 9.362677 3.442227 1.095017 2.180943 9.863151 11.244731 12.060415 11.585944 5.019794 2.511361 8.064371 4.349254 0.000000 7.948642 6.244296 5.970228 5.361873 10.922617 3.907793 6.193614 7.609658 6.231329 3.441567 3.441339 8.661404 10.096601 2.179127 2.179327 1.095383 10.778359 12.187138 12.887516 12.256776 4.350614 4.350787 8.507674 2.512687 2.512493 0.000000 2.530190 5.491338 5.394636 4.969047 3.442574 6.423009 4.446061 2.977674 4.375748 7.233459 7.210034 2.850066 2.200932 8.625238 8.605180 9.235078 1.093278 2.169022 3.426005 3.865523 6.933107 6.888971 3.914743 9.345015 9.312608 10.330382 0.000000 5.013769 7.862451 7.592735 7.451420 3.932954 8.904423 6.798582 5.309002 6.861225 9.667221 9.683520 4.733642 3.443881 11.068197 11.082011 11.714095 2.176578 1.094808 2.184363 3.431470 9.284420 9.313781 5.591095 11.741910 11.765582 12.808767 2.499041 0.000000 6.761266 9.809845 8.239164 8.788163 3.421942 10.183284 7.788766 6.402309 8.542981 10.785868 11.053313 5.346967 3.891156 12.162226 12.399514 12.910154 3.438736 2.192166 1.094270 2.184853 10.292215 10.782793 5.797296 12.732106 13.133093 13.981579 4.346088 2.541011 0.000000 6.806305 9.847213 6.966923 8.160381 2.082385 9.397472 6.892373 5.790474 8.327169 9.814045 10.334558 4.460581 3.327289 11.100466 11.562635 11.914515 3.867806 3.432605 2.190193 1.096042 9.270393 10.223382 4.420790 11.566765 12.345704 12.928183 4.960870 4.355364 2.530257 0.000000 C15H10N2OS2 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 0 288.3032999999998 AuxInfo=1/0/N:16,14,15,18,19,17,10,11,20,12,13,6,8,7,9,5,4,3,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:30SS1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s3s4;s1s7;s1s2s4;s6;s6;s8;s5s12;s10;s11;s14s15;s13;s17;s18;s5s19;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7260804 0.1355222 0.1179370 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= 11026 NPrTT= 55726 LenC2= 9061 LenP2D= 28453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.43D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 222 222 222 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1556.93047728829 -1555.50807468317 1.422402605122 -1556.67353588719 -1.165461204022 -1557.19681193145 -0.523276044255 -1557.23236092360 -0.035548992152 -1557.27831622813 -0.045955304528 -1557.28267331792 -0.004357089794 -1557.28440122876 -0.001727910839 -1557.28458198501 -0.000180756245 -1557.28463740622 -0.000055421212 -1557.28464686918 -0.000009462960 -1557.28464880479 -0.000001935609 -1557.28473635901 -0.000087554222 -1557.28473638488 -0.000000025872 -1557.28473634338 0.000000041497 -1557.28473667212 -0.000000328732 -1557.28473669950 -0.000000027382 -1557.28473670050 -0.000000000999 -1557.28473670059 -0.000000000095 -1557.28473670062 -0.000000000023 -1557.28473670060 0.000000000018 -1557.28473670 21 1.551460260916e+03 -6.871937196914e+03 2.158569945002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 402653184 MDV= 11401710 LenX= 11401710 LenY= 11345573 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727687. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.32D-14 1.08D-09 XBig12= 1.59D+03 3.34D+01. AX will form 90 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 1 Test12= 1.32D-14 1.08D-09 XBig12= 2.98D+02 2.75D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 2 Test12= 1.32D-14 1.08D-09 XBig12= 2.06D+00 1.24D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 3 Test12= 1.32D-14 1.08D-09 XBig12= 3.16D-03 5.79D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 81 vectors produced by pass 4 Test12= 1.32D-14 1.08D-09 XBig12= 9.52D-07 7.51D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 23 vectors produced by pass 5 Test12= 1.32D-14 1.08D-09 XBig12= 7.94D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 1.32D-14 1.08D-09 XBig12= 1.15D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 467 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.541 25.643 213.345 0.560 6.420 107.857 822.048 122.716 561.015 -0.851 15.252 197.516 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2026.200S 2018-02-13T12:42:16.000+01:00 -88.14020 -88.07119 -18.77606 -14.09093 -14.01799 -10.04082 -10.02702 -9.97227 -9.97224 -9.96679 -9.95549 -9.94485 -9.94363 -9.93976 -9.93840 -9.92417 -9.92365 -9.92040 -9.92014 -9.91994 -7.74168 -7.67302 -5.76405 -5.75965 -5.75190 -5.69622 -5.69055 -5.68308 -0.99232 -0.92266 -0.88560 -0.80581 -0.77888 -0.75229 -0.74538 -0.72462 -0.69277 -0.69139 -0.67625 -0.62344 -0.59712 -0.59011 -0.58473 -0.56385 -0.53728 -0.51534 -0.48359 -0.47903 -0.45720 -0.44941 -0.44161 -0.43782 -0.41678 -0.40715 -0.40371 -0.40162 -0.38974 -0.38805 -0.38070 -0.37552 -0.35554 -0.34924 -0.34630 -0.33779 -0.33438 -0.32724 -0.32200 -0.31204 -0.28073 -0.26870 -0.25238 -0.24916 -0.23773 -0.23155 -0.22216 -0.21673 -0.20447 -0.13396 -0.08583 -0.07610 -0.06014 -0.04966 -0.04192 -0.03126 0.00795 0.01645 0.06227 0.07684 0.08006 0.08605 0.08937 0.10947 0.11649 0.12156 0.12345 0.13036 0.13452 0.13991 0.14423 0.14970 0.16988 0.17231 0.18538 0.20222 0.20560 0.21019 0.21657 0.22469 0.23431 0.23611 0.24570 0.25397 0.26251 0.27234 0.27363 0.27962 0.28520 0.29003 0.29182 0.30987 0.31450 0.31814 0.32367 0.32984 0.33622 0.33918 0.34316 0.34476 0.35380 0.36044 0.36578 0.36680 0.37394 0.37773 0.38040 0.38218 0.38698 0.39626 0.39852 0.41066 0.41362 0.41885 0.42220 0.43049 0.43879 0.45609 0.46414 0.47346 0.47718 0.48715 0.49303 0.50757 0.53698 0.55096 0.56466 0.56651 0.57649 0.58165 0.59104 0.59180 0.60114 0.60681 0.61269 0.61992 0.63268 0.63909 0.64426 0.66175 0.67693 0.69082 0.69889 0.72690 0.74770 0.76544 0.79237 0.80373 0.83868 0.84333 0.85771 0.87087 0.87846 0.89069 0.90606 0.91858 0.93459 0.94883 0.96079 0.96372 0.98145 1.02096 1.03044 1.03495 1.05014 1.08437 1.10226 1.11342 1.14189 1.17775 1.19773 1.23220 1.30867 1.32541 1.33728 1.41684 1.45999 1.48001 1.49985 1.68036 5.07502 5.10928 5.11876 5.15641 5.17917 5.28977 7.39304 7.52475 22.26405 22.32210 22.39724 22.41614 22.48742 22.51116 22.51525 22.54730 22.59253 22.61715 22.62111 22.65582 22.70756 22.74228 22.75782 31.49190 31.52437 41.53058 191.63622 191.80187 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 S S O N N C C C C C C C C C C C C C C C H H H H H H H H H H 0.238591 0.170624 -0.184221 -0.242279 -0.049724 0.481599 0.268286 -0.251590 -0.564333 -0.336154 -0.330153 -0.192822 0.161890 -0.213105 -0.204762 -0.232694 -0.269661 -0.194902 -0.168969 -0.369245 0.252104 0.260674 0.295889 0.233171 0.232918 0.233543 0.243570 0.245400 0.237697 0.248660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S O N N C C C C C C C C C C C C C C C 0.238591 0.170624 -0.184221 -0.242279 -0.049724 0.481599 0.268286 -0.251590 -0.564333 -0.084050 -0.069479 0.103067 0.161890 0.020065 0.028156 0.000848 -0.026091 0.050498 0.068728 -0.120584 0.00000 -8.34667740e-01 3.61569511e-01 2.91695879e-02 4.25540872e+02 2.56427741e+01 2.13344615e+02 5.59739785e-01 6.42038337e+00 1.07856685e+02 -0.0025 -0.0023 -0.0011 0.3769 4.3152 9.7954 28.3600 34.1249 39.7490 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3421 34.1150 39.7316 56.7973 72.9051 94.8700 100.5853 143.8738 188.4520 226.4901 242.3062 251.2988 275.2405 326.0406 378.7843 399.6151 404.6933 405.9076 436.5260 489.3540 521.7828 528.1791 550.8406 554.6866 595.9764 613.7670 623.7425 659.6072 691.2719 709.8350 720.0733 736.1725 773.5904 781.1171 786.9089 840.1710 868.2639 888.1878 919.2760 949.1235 953.6421 962.7048 971.9563 977.7435 990.7419 997.4093 1000.0338 1009.1409 1031.2012 1040.4369 1083.4312 1092.9525 1143.5899 1174.5406 1174.6060 1184.3008 1224.0736 1239.4397 1283.9765 1308.9210 1311.9142 1326.0269 1331.0402 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