Gaussian 09 GINC-KIMIK2027 CBGUSER 000283431 EM64L-G09RevD.01 27-Mar-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 182.11189999999993 0 1 AuxInfo=1/0/N:13,11,9,7,5,6,8,10,14,12,4,1,2,3/E:(13,14)/CRV:10.3,12.1,13.1,14.1/rA:33O1O1O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s8;s9;s1s10;s11;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19646.inp" -scrdir="/scratch/" chk=000283431.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283431 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 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 12 4 4 14 6 7 15 16 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 31 32 33 1.2016 1.2129 1.2119 1.5117 1.5349 1.5346 1.1074 1.1077 1.5327 1.1075 1.1071 1.5345 1.1072 1.1071 1.5349 1.1107 1.1084 1.5352 1.107 1.1071 1.5077 1.113 1.1085 1.527 1.1076 1.1077 1.5366 1.0958 1.096 1.096 1.1132 1.1162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 2 2 3 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 1 1 10 11 11 11 29 29 30 4 4 4 12 12 32 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 10 14 14 29 30 31 30 31 31 12 32 33 32 33 33 126.7697 116.5493 116.6394 111.4081 109.9819 109.925 109.8446 109.8274 105.6966 111.0973 109.6997 109.757 110.0939 110.1733 105.8876 111.357 109.9217 109.949 109.8087 109.8233 105.833 111.4417 110.3501 110.2949 109.5554 109.7842 105.2304 111.4857 110.0061 109.9896 109.7668 109.7559 105.6734 111.3893 109.723 109.9716 108.7492 111.4019 105.4188 111.6807 109.8893 109.8765 109.6932 109.6846 105.8497 125.2189 121.7538 113.0263 111.193 111.6465 111.6337 107.3975 107.3882 107.3479 113.119 108.6806 109.1763 110.4377 108.4571 106.769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2 2 2 3 3 3 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 25 25 26 26 9 9 9 27 27 27 28 28 28 1 1 1 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 12 32 33 12 32 33 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 1 14 1 14 1 14 29 30 31 29 30 31 29 30 31 4 32 33 4 32 33 81.073 -41.9613 -158.0673 -101.1114 135.8543 19.7482 -179.9169 -57.9604 57.9877 58.041 179.9974 -64.0545 -57.9359 64.0206 179.9687 -179.9697 58.1096 -58.0117 -57.8482 -179.769 64.1098 57.9929 -63.9279 179.9509 -179.6676 58.3802 -57.4624 58.6057 -63.3465 -179.1891 -57.8144 -179.7666 64.3908 -179.9665 58.0211 -57.9793 -57.9802 -179.9927 64.007 58.0027 -64.0098 179.9899 -175.9688 -55.4956 60.0226 -53.5581 66.9151 -177.5667 61.532 -177.9949 -62.4766 -179.9985 -58.0288 58.0517 -57.848 64.1217 -179.7978 57.8793 179.8491 -64.0705 17.018 -162.6255 -104.0261 76.3303 140.2137 -39.4298 179.9526 60.0254 -60.1406 57.8701 -62.0571 177.7769 -57.9871 -177.9143 61.9197 17.3009 139.3569 -103.9656 -163.0416 -40.9856 75.6919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 198 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 33 33 33 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= 37479 LenC2= 6071 LenP2D= 19679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.49D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00131 0.00250 0.00284 0.00301 0.00307 0.00310 0.00312 0.00326 0.00408 0.02600 0.03412 0.03418 0.03424 0.03480 0.03485 0.03509 0.03870 0.04766 0.04769 0.04780 0.04787 0.04809 0.04875 0.04906 0.05227 0.05483 0.05568 0.05997 0.06155 0.08279 0.08336 0.08387 0.08414 0.08420 0.08429 0.09323 0.09663 0.12165 0.12202 0.12247 0.12270 0.12273 0.12283 0.12901 0.13295 0.15985 0.16003 0.16062 0.21210 0.21879 0.21902 0.21908 0.21913 0.21946 0.22208 0.23194 0.23733 0.24162 0.25007 0.25429 0.26305 0.28943 0.28967 0.28991 0.29013 0.29133 0.29331 0.29648 0.31292 0.31899 0.32205 0.32266 0.32495 0.32703 0.32775 0.32845 0.32852 0.32859 0.32862 0.32884 0.32898 0.32906 0.32910 0.32915 0.33108 0.33993 0.34129 0.34231 0.34529 0.68302 0.98568 1.01930 RFO step: Lambda=-6.86712701D-09. 1 2 3 0.00433012 0.00001557 0.00000000 0.00001203 0.00000027 0.00000027 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 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.36007 2.43024 2.42865 2.85341 2.92045 2.92017 2.09741 2.09715 2.91867 2.09858 2.09843 2.92040 2.09828 2.09823 2.91217 2.09035 2.09215 2.92136 2.09801 2.09787 2.88323 2.10175 2.09836 2.91787 2.09627 2.09634 2.93592 2.08919 2.09092 2.09080 2.08319 2.08438 2.19466 2.04161 2.04598 1.97690 1.90770 1.90626 1.90743 1.90745 1.85408 1.96761 1.90450 1.90523 1.91267 1.91460 1.85584 1.97631 1.90803 1.90824 1.90624 1.90654 1.85453 1.96035 1.92054 1.91749 1.90427 1.90803 1.84982 1.97771 1.90872 1.90803 1.90600 1.90554 1.85375 1.98716 1.92078 1.93621 1.87457 1.90143 1.83667 1.97117 1.90548 1.90486 1.91209 1.91209 1.85448 2.16834 2.12957 1.98527 1.94698 1.93698 1.93658 1.88135 1.88141 1.87775 1.94939 1.88106 1.87641 1.92273 1.91108 1.92251 1.49830 -0.61598 -2.68802 -1.59937 2.56953 0.49750 3.13555 -1.01825 1.00318 1.00428 3.13367 -1.12809 -1.01739 1.11200 3.13343 3.13357 1.00400 -1.01950 -1.01819 3.13542 1.11192 1.00399 -1.12558 3.13410 3.13207 1.00694 -1.02334 1.00729 -1.11783 3.13507 -1.02404 3.13402 1.10374 3.14095 1.01023 -1.01260 -1.01166 3.14081 1.11797 1.00989 -1.12083 3.13952 -3.11313 -1.00764 1.01779 -0.97875 1.12674 -3.13102 1.03691 -3.14079 -1.11536 3.13926 -1.01219 1.00795 -1.01169 1.12005 3.14019 1.00824 3.13998 -1.12306 0.17006 -2.96986 -1.96112 1.18214 2.34114 -0.79878 -3.13892 1.04598 -1.04084 1.01624 -1.08204 3.11433 -1.01169 -3.10997 1.08640 0.14157 2.23147 -1.93484 -3.00166 -0.91175 1.20512 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00002 -0.00007 0.00008 -0.00001 0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00006 -0.00007 -0.00006 0.00001 0.00004 0.00000 0.00001 0.00000 0.00007 -0.00002 -0.00002 0.00007 -0.00009 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0.00009 0.00011 0.00008 0.00007 0.00009 -0.00280 -0.00301 -0.00283 -0.00288 -0.00310 -0.00291 -0.00001 0.00006 0.00001 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00007 0.00000 -0.00006 0.00000 -0.00002 0.00000 -0.00006 -0.00003 0.00005 -0.00001 0.00004 0.00002 -0.00005 0.00001 0.00003 -0.00003 0.00003 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00004 0.00001 -0.00006 0.00001 -0.00001 0.00001 -0.00005 -0.00004 0.00004 0.00005 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00009 0.00005 -0.00015 0.00002 -0.00001 0.00056 0.00068 0.00062 0.00072 0.00085 0.00079 0.00043 0.00035 0.00038 0.00038 0.00030 0.00033 0.00040 0.00032 0.00035 -0.00023 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-0.00261 -0.00250 -0.00271 -0.00262 2.36006 2.43024 2.42867 2.85334 2.92045 2.92019 2.09740 2.09715 2.91868 2.09859 2.09842 2.92041 2.09829 2.09822 2.91210 2.09036 2.09211 2.92137 2.09801 2.09787 2.88326 2.10168 2.09843 2.91788 2.09626 2.09634 2.93604 2.08919 2.09092 2.09080 2.08318 2.08434 2.19464 2.04168 2.04592 1.97691 1.90772 1.90624 1.90743 1.90744 1.85408 1.96763 1.90445 1.90525 1.91273 1.91456 1.85584 1.97631 1.90803 1.90823 1.90622 1.90656 1.85453 1.96026 1.92048 1.91757 1.90437 1.90808 1.84974 1.97772 1.90875 1.90800 1.90600 1.90552 1.85375 1.98713 1.92100 1.93597 1.87515 1.90099 1.83659 1.97117 1.90548 1.90484 1.91210 1.91209 1.85449 2.16836 2.12956 1.98526 1.94699 1.93699 1.93656 1.88135 1.88141 1.87775 1.94934 1.88105 1.87639 1.92249 1.91133 1.92257 1.49966 -0.61429 -2.68638 -1.59792 2.57131 0.49921 3.13543 -1.01833 1.00309 1.00414 3.13357 -1.12820 -1.01753 1.11189 3.13331 3.13323 1.00368 -1.01982 -1.01851 3.13513 1.11163 1.00368 -1.12587 3.13381 3.13138 1.00622 -1.02397 1.00662 -1.11853 3.13446 -1.02472 3.13331 1.10312 3.14099 1.01024 -1.01260 -1.01163 3.14080 1.11796 1.00993 -1.12083 3.13952 -3.11525 -1.00886 1.01646 -0.98094 1.12545 -3.13242 1.03470 3.14110 -1.11677 3.13902 -1.01241 1.00773 -1.01188 1.11987 3.14002 1.00805 3.13980 -1.12324 0.16279 -2.97711 -1.96908 1.17420 2.33320 -0.80671 -3.13881 1.04608 -1.04072 1.01634 -1.08195 3.11443 -1.01159 -3.10989 1.08649 0.13907 2.22878 -1.93744 -3.00416 -0.91446 1.20251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.023264 0.004330 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.438611e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 12 4 4 14 6 7 15 16 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 31 32 33 1.2489 1.286 1.2852 1.51 1.5454 1.5453 1.1099 1.1098 1.5445 1.1105 1.1104 1.5454 1.1104 1.1103 1.5411 1.1062 1.1071 1.5459 1.1102 1.1101 1.5257 1.1122 1.1104 1.5441 1.1093 1.1093 1.5536 1.1056 1.1065 1.1064 1.1024 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 2 2 3 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 13 13 27 1 1 10 11 11 11 29 29 30 4 4 4 12 12 32 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 10 14 14 29 30 31 30 31 31 12 32 33 32 33 33 125.7446 116.9755 117.2259 113.268 109.3033 109.2207 109.2876 109.2887 106.2308 112.7359 109.1198 109.1615 109.588 109.6985 106.3319 113.2344 109.3222 109.334 109.2193 109.2364 106.2566 112.3197 110.039 109.864 109.1066 109.3223 105.9868 113.3146 109.3615 109.3219 109.2056 109.1792 106.212 113.8556 110.0523 110.9368 107.4047 108.9442 105.2334 112.9398 109.1757 109.1404 109.5547 109.5549 106.254 124.2367 122.0154 113.7478 111.5537 110.981 110.958 107.7933 107.7969 107.5872 111.6921 107.7767 107.5103 110.1642 109.4966 110.1517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 2 3 3 3 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 25 25 26 26 9 9 9 27 27 27 28 28 28 1 1 1 10 10 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 12 32 33 12 32 33 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 1 14 1 14 1 14 29 30 31 29 30 31 29 30 31 4 32 33 4 32 85.8462 -35.2932 -154.0122 -91.6372 147.2234 28.5045 179.6538 -58.3413 57.4781 57.5411 179.5461 -64.6345 -58.2922 63.7127 179.5321 179.5405 57.5249 -58.4132 -58.338 179.6463 63.7082 57.5245 -64.4911 179.5707 179.4541 57.6932 -58.6333 57.7137 -64.0472 179.6263 -58.6731 179.566 63.2395 179.9634 57.882 -58.018 -57.9636 179.955 64.0551 57.8626 -64.2188 179.8813 -178.369 -57.7334 58.315 -56.078 64.5576 -179.3941 59.4107 180.0462 -63.9054 179.8661 -57.9942 57.7514 -57.9656 64.1741 179.9197 57.7679 179.9076 -64.3468 9.7439 -170.1602 -112.3641 67.7318 134.1376 -45.7665 -179.8471 59.9303 -59.6355 58.2261 -61.9965 178.4377 -57.9653 -178.188 62.2463 8.1113 127.854 -110.858 -171.9822 -52.2395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:13,11,9,7,5,6,8,10,14,12,4,1,2,3/E:(13,14)/CRV:10.3,12.1,13.1,14.1/rA:33O1O1O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s8;s9;s1s10;s11;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.287508 0.000000 3.362323 2.167862 0.000000 2.810013 1.212893 1.211911 0.000000 5.214108 8.023953 8.233030 7.585399 0.000000 4.322135 6.797630 7.101300 6.368625 1.534912 0.000000 6.661105 9.292451 9.587867 8.889357 1.534554 2.535804 0.000000 2.818322 5.543995 5.725327 5.056597 2.529591 1.532721 3.895791 0.000000 7.699961 10.532620 10.755780 10.119713 2.534684 3.900087 1.534491 5.064270 0.000000 2.409612 4.351447 4.663868 3.866111 3.897001 2.534804 5.070586 1.534923 6.394603 0.000000 9.106659 11.805939 12.095860 11.417902 3.901159 5.072987 2.537185 6.393541 1.535231 7.607756 0.000000 1.201569 3.123995 3.290631 2.543782 5.042121 3.872713 6.368985 2.513354 7.576517 1.507653 8.888711 0.000000 10.209741 13.050384 13.282629 12.653376 5.068605 6.394882 3.897108 7.598194 2.533925 8.911828 1.526997 10.110289 0.000000 2.397585 2.322836 2.323146 1.511739 6.370246 5.062900 7.594592 3.875754 8.890292 2.539028 10.129680 1.536638 11.415691 0.000000 5.262999 8.262212 8.187129 7.688642 1.107430 2.178092 2.176019 2.762065 2.764158 4.189711 4.193680 5.179601 5.187079 6.498720 0.000000 5.107140 7.981459 8.331971 7.655751 1.107726 2.177584 2.176019 2.760460 2.765159 4.191799 4.193911 5.146917 5.187807 6.587174 1.765567 0.000000 4.670075 6.782240 7.406677 6.530965 2.174509 1.107478 2.764154 2.177636 4.191597 2.774339 5.189752 4.152028 6.574960 5.257660 3.093461 2.538693 0.000000 4.838970 7.109155 7.241592 6.567829 2.174990 1.107137 2.765127 2.178393 4.192260 2.769142 5.190888 4.190863 6.575862 5.144408 2.540285 3.093428 1.767362 0.000000 6.891627 9.280577 9.815518 9.005773 2.176823 2.768582 1.107185 4.192118 2.175319 5.194557 2.767421 6.542316 4.189146 7.725365 3.093704 2.539446 2.534349 3.090714 0.000000 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S 1.13248 0.85917 0.97944 0.84176 1.34683 1.09711 0.95586 0.42019 0.17658 0.32119 1.13261 0.85891 0.98452 0.90179 1.26944 1.12637 0.95210 0.39665 0.37053 0.18027 1.13261 0.85892 0.98515 0.90124 1.18760 1.04627 1.11336 0.34179 0.31892 0.28256 1.15953 0.83067 0.91135 0.50429 1.01579 0.99251 0.96937 0.18773 0.23575 0.03545 1.17429 0.81420 0.72391 0.61417 0.86501 0.88037 0.91674 0.04806 0.13824 0.21430 1.17428 0.81420 0.72330 0.61582 0.86669 0.88221 0.91445 0.04866 0.14227 0.19683 1.17429 0.81421 0.72423 0.61128 0.86702 0.88061 0.91434 0.04796 0.14189 0.20550 1.17427 0.81424 0.72253 0.62168 0.85061 0.88671 0.92942 0.03935 0.11015 0.23404 1.17430 0.81422 0.72528 0.60599 0.86545 0.87983 0.91478 0.03993 0.13754 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-51.2781 5.7348 -1710.8758 -1792.7320 -83.9085 35.8124 -11.6987 15.3469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:13,11,9,7,5,6,8,10,14,12,4,1,2,3/E:(13,14)/CRV:10.3,12.1,13.1,14.1/rA:33O1O1O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s8;s9;s1s10;s11;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.318467 0.000000 3.302354 2.288359 0.000000 2.800404 1.286027 1.285185 0.000000 5.330203 8.204531 8.263669 7.677353 0.000000 4.411051 6.984722 7.102454 6.434651 1.545437 0.000000 6.799750 9.520977 9.628983 9.002080 1.545289 2.581296 0.000000 2.883728 5.677250 5.722439 5.105092 2.572713 1.544495 3.958114 0.000000 7.863753 10.761063 10.827467 10.257976 2.580773 3.963848 1.545408 5.153471 0.000000 2.455959 4.515094 4.653523 3.902735 3.945176 2.562838 5.144129 1.541052 6.489686 0.000000 9.292449 12.076256 12.180259 11.576664 3.964732 5.163770 2.582485 6.502741 1.545915 7.726590 0.000000 1.248896 3.205269 3.259569 2.535332 5.142108 3.937964 6.484799 2.569936 7.722742 1.525742 9.052109 0.000000 10.414437 13.321730 13.392623 12.833700 5.156562 6.504440 3.960610 7.729237 2.575798 9.050626 1.544069 10.298468 0.000000 2.455766 2.386531 2.388998 1.509961 6.486822 5.137672 7.717741 3.956888 9.050201 2.578920 10.299799 1.553623 11.617028 0.000000 5.332708 8.411431 8.190094 7.767319 1.109899 2.180433 2.180100 2.796629 2.812568 4.234856 4.254262 5.270516 5.277382 6.643621 0.000000 5.256478 8.142663 8.398507 7.757314 1.109762 2.179260 2.180012 2.801198 2.806159 4.231584 4.250392 5.257190 5.269756 6.693783 1.775387 0.000000 4.795134 6.993654 7.432162 6.602559 2.178515 1.110523 2.810896 2.183753 4.249119 2.791743 5.281238 4.213352 6.681592 5.284985 3.094656 2.529548 0.000000 4.888127 7.311689 7.203117 6.620986 2.178995 1.110439 2.804751 2.185117 4.250093 2.801027 5.278257 4.237072 6.683349 5.226292 2.537716 3.094090 1.777602 0.000000 7.056829 9.527881 9.873582 9.121992 2.180893 2.807585 1.110364 4.248797 2.179663 5.259803 2.810688 6.655143 4.248674 7.814330 3.096119 2.538674 2.579659 3.122083 0.000000 7.117156 9.764413 9.702073 9.136358 2.181025 2.814716 1.110335 4.249945 2.179864 5.269089 2.810156 6.671035 4.249825 7.778189 2.533571 3.096087 3.143728 2.580781 1.776516 0.000000 2.733742 5.583110 5.905276 5.217580 2.807634 2.186301 4.254541 1.106165 5.276488 2.171267 6.688707 2.786235 7.811950 4.282733 3.120083 2.579892 2.548298 3.102537 4.455275 4.790860 0.000000 2.891151 5.968742 5.610758 5.234529 2.812641 2.184768 4.253294 1.107119 5.282599 2.174765 6.690403 2.815614 7.818987 4.202534 2.579895 3.138802 3.100873 2.542402 4.788976 4.445051 1.767454 0.000000 7.867606 10.922667 10.775163 10.329093 2.810313 4.255156 2.181401 5.271530 1.110222 6.673586 2.179824 7.812128 2.802598 9.167402 2.585271 3.127870 4.786943 4.449788 3.096232 2.536956 5.450227 5.165160 0.000000 7.813960 10.712295 10.930351 10.316833 2.810724 4.250402 2.180832 5.271091 1.110147 6.666398 2.179427 7.799023 2.800599 9.198281 3.139342 2.578833 4.436683 4.783555 2.534971 3.095935 5.158692 5.464590 1.775734 0.000000 3.096006 4.527285 5.141213 4.172094 4.239382 2.798929 5.268228 2.187963 6.673146 1.112199 7.810430 2.140103 9.183858 2.859277 4.776061 4.428702 2.566999 3.130157 5.146643 5.456246 2.542561 3.099100 7.030007 6.792513 0.000000 3.222054 4.971824 4.776011 4.168501 4.262310 2.816550 5.289140 2.197903 6.699840 1.110403 7.834706 2.158913 9.212551 2.711309 4.460926 4.792942 3.132935 2.597302 5.459181 5.178077 3.102506 2.554031 6.832929 7.048127 1.766061 0.000000 9.525072 12.267388 12.236140 11.679592 4.251188 5.282878 2.809954 6.682551 2.178752 7.808789 1.109300 9.184637 2.182038 10.343558 4.443467 4.783447 5.464716 5.161485 3.133991 2.580738 7.040105 6.811749 2.533337 3.093538 7.937254 7.758752 0.000000 9.478899 12.078250 12.370755 11.666454 4.249726 5.276753 2.807512 6.680133 2.178322 7.800266 1.109336 9.171274 2.182068 10.368498 4.785625 4.442680 5.158249 5.449265 2.578634 3.129487 6.815165 7.039582 3.093554 2.533574 7.725243 7.946326 1.774836 0.000000 11.401488 14.241039 14.335682 13.753897 6.097195 7.360116 4.780814 8.661373 3.539549 9.921871 2.204687 11.223108 1.105554 12.494982 6.267228 6.260280 7.461598 7.461832 4.937331 4.939002 8.784483 8.789481 3.819704 3.816837 10.002176 10.029694 2.531289 2.529670 0.000000 10.460636 13.494270 13.392312 12.932126 5.316128 6.724442 4.284583 7.849849 2.843590 9.223038 2.198153 10.407147 1.106468 11.748690 5.202681 5.490163 7.071739 6.847710 4.814304 4.474054 7.972965 7.782576 2.617430 3.164141 9.484375 9.347468 2.547372 3.108408 1.787214 0.000000 10.415459 13.318968 13.513511 12.917664 5.312457 6.717526 4.281253 7.845248 2.840909 9.213555 2.197815 10.392756 1.106406 11.768494 5.496744 5.191180 6.834498 7.066781 4.469359 4.812372 7.771026 7.981203 3.163042 2.612348 9.304607 9.502730 3.108161 2.548653 1.787206 1.785556 0.000000 3.205444 2.521082 3.217456 2.124056 6.691733 5.252587 7.801299 4.276286 9.202970 2.782781 10.366991 2.193112 11.740697 1.102377 7.015117 6.885704 5.172510 5.346690 7.744835 7.868024 4.573278 4.759371 9.445030 9.342678 2.625343 2.912739 10.415969 10.320710 12.568613 11.970078 11.884724 0.000000 3.108509 3.235576 2.490711 2.121044 6.680743 5.317941 7.846881 4.251576 9.198316 2.902627 10.404064 2.185004 11.739636 1.103009 6.731640 7.048988 5.586520 5.184074 8.027413 7.757373 4.803012 4.322564 9.240265 9.468114 3.367189 2.610094 10.335124 10.536773 12.593160 11.811623 11.987360 1.808220 0.000000 3.5704681 0.1252455 0.1243159 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= 165 165 165 165 165 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 37479 LenC2= 6018 LenP2D= 19487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.53D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 165 165 165 165 165 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -671.414928956614 -670.975567760479 0.439361196135 -671.712570585806 -0.737002825327 -671.848477160816 -0.135906575010 -671.893267657207 -0.044790496391 -671.910091320018 -0.016823662811 -671.914783553488 -0.004692233470 -671.914942265917 -0.000158712429 -671.915171686743 -0.000229420826 -671.915182826512 -0.000011139770 -671.914889311041 0.000293515471 -671.914889373280 -0.000000062239 -671.914889463449 -0.000000090169 -671.914889461897 0.000000001552 -671.914889485011 -0.000000023114 -671.914889490274 -0.000000005263 -671.914889490343 -0.000000000069 -671.914889490347 -0.000000000004 -671.914889490 18 6.695441775517e+02 -3.255852752731e+03 1.070480027652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75200952e+00 -1.57315760e+00 -4.58007497e-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 31 32 33 8 8 8 7 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 1 1 1 0.003341297 0.076298184 0.012400727 0.024697316 -0.001476749 0.099370441 0.052040292 0.046370564 -0.076981799 -0.066448893 -0.041725431 -0.022690712 -0.000211721 -0.005397724 0.001010271 0.001286071 0.004977765 -0.001026835 0.000238202 0.006096782 -0.000844022 0.000336444 0.000987512 0.003115562 -0.001601648 -0.005505914 0.000946457 -0.010417233 0.000455345 -0.000449034 -0.000964680 0.000507090 -0.000026948 0.005547797 -0.070087035 -0.009174875 -0.006093357 -0.001641626 0.000378954 -0.007866695 -0.020837734 -0.009030300 0.000119596 -0.000536389 -0.001778908 0.000250364 -0.000218625 0.001660257 0.000016476 0.000209164 0.001957760 -0.000412022 -0.000658966 -0.002081450 0.000015652 0.000258137 0.001969061 -0.000070953 -0.000376787 -0.002062525 -0.000006431 -0.002874011 -0.001172949 -0.000114030 -0.001312486 -0.000280413 0.000024137 -0.000317427 -0.002152819 0.000104755 0.000245587 0.002096271 0.001809921 0.001060076 -0.000544967 0.003037005 -0.000226443 -0.000253207 0.000813433 -0.000229385 -0.001238357 0.000893164 0.000151010 0.001181468 -0.006408880 -0.002819394 0.000471119 0.000734602 0.002800729 -0.006183128 0.000825032 0.004439330 0.005029498 0.001807325 0.006784172 0.000166393 0.002677664 0.004600680 0.006219008 0.099370441 0.020137036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.934899439534 -671.934946006956 -0.000046567422 -671.934942139119 0.000003867837 -671.934946326743 -0.000004187624 -671.934946346267 -0.000000019524 -671.934946466224 -0.000000119957 -671.934946467214 -0.000000000991 -671.934946467322 -0.000000000108 -671.934946467352 -0.000000000030 -671.934946467334 0.000000000018 -671.934946467 10 6.686831928653e+02 -3.229319672954e+03 1.057850491225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810347 -18.809901 -18.792916 -14.216393 -10.029342 -9.983341 -9.935531 -9.909064 -9.902974 -9.895305 -9.892224 -9.890644 -9.889260 -9.881212 -1.118787 -0.992427 -0.965552 -0.773767 -0.747040 -0.724525 -0.695231 -0.655716 -0.613521 -0.578731 -0.545237 -0.524113 -0.516724 -0.513142 -0.488325 -0.474733 -0.465958 -0.447716 -0.429703 -0.423882 -0.416564 -0.397460 -0.394149 -0.378705 -0.375208 -0.364488 -0.350758 -0.342981 -0.329051 -0.322963 -0.320296 -0.299623 -0.298417 -0.284866 -0.283803 -0.276498 -0.276111 -0.270479 -0.259798 -0.245753 -0.236150 -0.133188 -0.095603 0.031176 0.052832 0.071490 0.081406 0.083706 0.090643 0.103809 0.109999 0.117792 0.124144 0.128336 0.133058 0.141243 0.146037 0.147328 0.157323 0.160081 0.167968 0.170666 0.178206 0.180096 0.188879 0.190552 0.197148 0.208980 0.216633 0.218038 0.224651 0.235553 0.236316 0.242118 0.249658 0.262773 0.269118 0.276666 0.280589 0.287445 0.300251 0.301708 0.309630 0.314160 0.320537 0.323573 0.345648 0.365057 0.367097 0.380109 0.393801 0.400408 0.423808 0.434043 0.440866 0.442548 0.460866 0.486235 0.488697 0.493987 0.503630 0.510394 0.512595 0.538918 0.548140 0.574607 0.587708 0.598888 0.650615 0.658613 0.690186 0.715745 0.734667 0.750136 0.781019 0.795699 0.835307 0.845936 0.859795 0.883516 0.889953 0.921152 0.926540 0.960872 0.963109 0.970833 0.996315 1.004516 1.008630 1.030584 1.071384 1.082064 1.088530 1.096708 1.121960 1.130435 1.157241 1.159538 1.165734 1.173512 1.193220 1.239242 1.251679 1.258999 1.339130 1.428545 1.528643 1.579927 1.630556 1.666844 22.390578 22.496926 22.547620 22.553560 22.584897 22.618394 22.646584 22.663744 22.674789 22.683590 31.245025 41.443673 41.491629 41.513779 29.116972 29.116970 29.116698 22.048256 15.956518 15.953747 15.955741 15.957849 15.958107 15.958073 15.958152 15.958956 15.958259 15.957712 2.510490 2.659805 2.829849 1.753342 1.408698 1.372493 1.417411 1.484252 1.660817 1.837146 1.605538 1.225567 1.563936 1.322470 2.028624 1.490401 1.835482 1.376339 1.265349 1.655285 1.213026 1.550129 1.199065 1.150304 1.441796 1.142942 1.228679 1.607037 1.387482 1.138473 1.213762 1.076892 1.184523 1.050865 1.180279 1.017177 2.487852 1.541790 2.378558 2.564654 2.311008 2.806387 2.052940 2.383770 1.220629 1.047952 1.051202 1.278718 1.345958 1.189661 1.145856 1.537092 1.875303 1.425999 1.552111 0.949118 0.944625 1.242955 1.546367 1.213282 1.276509 1.203684 0.917922 1.152491 1.171690 1.116931 1.337840 1.527425 1.467896 1.184769 1.823329 1.645744 1.688988 2.553425 1.692729 1.435563 1.597958 1.274928 1.948134 1.272120 1.336036 1.977576 1.252533 1.483584 1.524305 1.867763 1.438224 1.901890 1.534521 2.031703 1.995724 1.615448 2.059736 2.018806 2.221679 2.238610 1.702170 2.878466 2.733624 2.682035 2.110405 2.282925 2.442468 1.316570 2.245344 2.058122 2.301960 2.090025 2.256937 2.494553 2.375557 2.354815 2.229496 2.408449 2.489454 2.199308 2.934953 2.699351 2.783129 3.043434 2.708833 2.977121 3.075786 3.137611 3.098715 2.400356 2.994019 3.085647 3.076585 2.484765 2.611847 2.577636 2.615022 2.613580 2.701550 2.761687 2.558668 2.560539 2.704109 2.613842 2.608471 3.058930 2.736816 2.975088 2.742141 2.795122 2.879523 4.853162 5.051722 5.280451 57.417290 57.415895 57.412547 57.390919 57.411419 57.403599 57.390475 57.377778 57.376286 57.372252 80.072748 105.850474 105.845361 105.841333 6.686831928653D+02 PT2161.400S 2018-03-27T10:10:33.000+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 32 33 O O O N 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 H H H -0.130603 -0.173204 -0.168421 0.157549 -0.389281 -0.378726 -0.381335 -0.383001 -0.360092 -0.531187 -0.359611 0.222549 -0.708966 -0.501092 0.199926 0.202275 0.195608 0.194772 0.195346 0.194313 0.234726 0.216085 0.192985 0.193825 0.253801 0.241262 0.196359 0.196921 0.218948 0.213529 0.213943 0.263972 0.266825 0.00000 -9.98334 -9.93553 -9.90906 -9.90297 -9.89530 -9.89222 -9.89064 -9.88926 -9.88121 -1.11879 -0.99243 -0.96555 -0.77377 -0.74704 -0.72452 -0.69523 -0.65572 -0.61352 -0.57873 -0.54524 -0.52411 -0.51672 -0.51314 -0.48832 -0.47473 -0.46596 -0.44772 -0.42970 -0.42388 -0.41656 -0.39746 -0.39415 -0.37871 -0.37521 -0.36449 -0.35076 -0.34298 -0.32905 -0.32296 -0.32030 -0.29962 -0.29842 -0.28487 -0.28380 -0.27650 -0.27611 -0.27048 -0.25980 -0.24575 -0.23615 -0.13319 -0.09560 0.03118 0.05283 0.07149 0.08141 0.08371 0.09064 0.10381 0.11000 0.11779 0.12414 0.12834 0.13306 0.14124 0.14604 0.14733 0.15732 0.16008 0.16797 0.17067 0.17821 0.18010 0.18888 0.19055 0.19715 0.20898 0.21663 0.21804 0.22465 0.23555 0.23632 0.24212 0.24966 0.26277 0.26912 0.27667 0.28059 0.28744 0.30025 0.30171 0.30963 0.31416 0.32054 0.32357 0.34565 0.36506 0.36710 0.38011 0.39380 0.40041 0.42381 0.43404 0.44087 0.44255 0.46087 0.48624 0.48870 0.49399 0.50363 0.51039 0.51260 0.53892 0.54814 0.57461 0.58771 0.59889 0.65061 0.65861 0.69019 0.71575 0.73467 0.75014 0.78102 0.79570 0.83531 0.84594 0.85980 0.88352 0.88995 0.92115 0.92654 0.96087 0.96311 0.97083 0.99631 1.00452 1.00863 1.03058 1.07138 1.08206 1.08853 1.09671 1.12196 1.13044 1.15724 1.15954 1.16573 1.17351 1.19322 1.23924 1.25168 1.25900 1.33913 1.42854 1.52864 1.57993 1.63056 1.66684 22.39058 22.49693 22.54762 22.55356 22.58490 22.61839 22.64658 22.66374 22.67479 22.68359 31.24502 41.44367 41.49163 41.51378 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 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0.51343 0.29702 0.50438 0.24488 0.50721 0.25149 0.51418 0.29107 0.51415 0.29103 0.51133 0.27259 0.51087 0.27884 0.51088 0.27867 0.50368 0.22739 0.50216 0.22594 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N 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 H H H -0.159357 -0.193168 -0.187900 0.152992 -0.381534 -0.370003 -0.371939 -0.374527 -0.353203 -0.512379 -0.356503 0.217265 -0.695284 -0.456483 0.196253 0.197297 0.190639 0.191109 0.189530 0.189381 0.230237 0.219500 0.189275 0.189553 0.250734 0.241301 0.194746 0.194818 0.216085 0.210285 0.210446 0.268931 0.271902 0.00000 -1.86562584e+00 -1.77393413e+00 -2.10650050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7419 -4.5089 -0.5354 6.5653 -120.1318 -86.7558 -87.2710 -16.3283 -2.5757 0.5364 -22.0790 11.2971 10.7819 -16.3283 -2.5757 0.5364 -141.9355 2.1737 -6.6013 32.5713 -65.9171 -12.7853 8.2702 1.0380 -1.5299 2.7102 -11891.6120 -339.9677 -229.5039 -196.0863 -66.9601 38.0592 4.8580 -18.9600 4.6108 -1769.1564 -1852.7448 -83.2088 21.6978 -3.1930 7.6913 0 -671.9349465 1.926E-9 1.138E-5 -16.4151603,8.3991051,8.0160552,-12.1396673,-1.9149487,0.3988093 C01 [X(C10H19N1O3)] -1.8656258 -1.7739341 -0.2106501 @ 0.000000700 -0.000014691 0.000013716 0.000007278 -0.000013542 0.000020296 -0.000006452 0.000005590 0.000022616 -0.000014060 -0.000012014 -0.000035344 -0.000002027 0.000001702 0.000004422 0.000005368 -0.000003488 -0.000012717 0.000005395 -0.000005155 -0.000005179 -0.000004500 0.000010646 0.000012796 -0.000006697 0.000005897 0.000004506 -0.000000651 -0.000031943 -0.000003214 0.000006310 0.000000536 -0.000004758 -0.000004450 0.000031579 0.000003876 -0.000001079 0.000006377 0.000007383 0.000032982 -0.000009802 -0.000016497 -0.000000209 0.000009757 0.000011401 0.000003169 -0.000009140 0.000014505 -0.000002471 -0.000011442 -0.000009376 0.000000258 0.000010075 -0.000011666 -0.000002418 -0.000009601 -0.000010408 -0.000000191 0.000012677 -0.000011219 0.000000424 -0.000012746 0.000009333 -0.000000350 0.000012263 0.000010622 0.000000134 0.000011200 0.000013156 0.000003234 -0.000009004 0.000014882 -0.000004067 -0.000010362 -0.000015150 0.000001406 0.000012301 -0.000015356 -0.000003607 0.000013788 -0.000010846 -0.000000681 -0.000008058 -0.000009295 -0.000001075 0.000002851 0.000000256 -0.000001053 0.000014374 0.000013528 0.000001539 -0.000008117 0.000014662 -0.000015161 -0.000005624 -0.000014332 0.000003003 0.000013117 -0.000006599 182.11189999999993 AuxInfo=1/0/N:13,11,9,7,5,6,8,10,14,12,4,1,2,3/E:(13,14)/CRV:10.3,12.1,13.1,14.1/rA:33O1O1O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s8;s9;s1s10;s11;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000283431 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:13,11,9,7,5,6,8,10,14,12,4,1,2,3/E:(13,14)/CRV:10.3,12.1,13.1,14.1/rA:33O1O1O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s8;s9;s1s10;s11;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20410.inp" -scrdir="/scratch/" chk=000283431-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283431 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 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000071 0.000024 0.129974 0.029418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.818864e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 830.8510987770 178 412 178 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:13,11,9,7,5,6,8,10,14,12,4,1,2,3/E:(13,14)/CRV:10.3,12.1,13.1,14.1/rA:33O1O1O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s8;s9;s1s10;s11;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.318467 0.000000 3.302353 2.288359 0.000000 2.800403 1.286026 1.285185 0.000000 5.330203 8.204531 8.263669 7.677353 0.000000 4.411051 6.984722 7.102453 6.434650 1.545438 0.000000 6.799750 9.520977 9.628982 9.002080 1.545289 2.581297 0.000000 2.883727 5.677250 5.722438 5.105091 2.572714 1.544495 3.958115 0.000000 7.863753 10.761063 10.827467 10.257976 2.580772 3.963848 1.545407 5.153471 0.000000 2.455958 4.515094 4.653523 3.902735 3.945176 2.562837 5.144129 1.541051 6.489686 0.000000 9.292448 12.076256 12.180258 11.576663 3.964731 5.163770 2.582484 6.502741 1.545914 7.726589 0.000000 1.248895 3.205269 3.259569 2.535332 5.142109 3.937963 6.484799 2.569935 7.722742 1.525741 9.052108 0.000000 10.414437 13.321730 13.392623 12.833700 5.156562 6.504440 3.960610 7.729237 2.575798 9.050625 1.544070 10.298468 0.000000 2.455766 2.386531 2.388998 1.509960 6.486823 5.137671 7.717742 3.956888 9.050201 2.578921 10.299799 1.553623 11.617028 0.000000 5.332708 8.411431 8.190094 7.767319 1.109899 2.180433 2.180100 2.796629 2.812568 4.234856 4.254262 5.270516 5.277382 6.643621 0.000000 5.256478 8.142663 8.398506 7.757313 1.109763 2.179261 2.180012 2.801198 2.806160 4.231584 4.250392 5.257190 5.269757 6.693783 1.775388 0.000000 4.795134 6.993654 7.432161 6.602559 2.178516 1.110523 2.810896 2.183753 4.249119 2.791743 5.281237 4.213352 6.681592 5.284986 3.094656 2.529549 0.000000 4.888126 7.311689 7.203117 6.620986 2.178996 1.110439 2.804752 2.185118 4.250093 2.801027 5.278256 4.237072 6.683349 5.226292 2.537717 3.094090 1.777602 0.000000 7.056829 9.527881 9.873581 9.121992 2.180893 2.807585 1.110363 4.248797 2.179662 5.259803 2.810687 6.655143 4.248673 7.814330 3.096118 2.538674 2.579659 3.122082 0.000000 7.117156 9.764413 9.702073 9.136358 2.181025 2.814716 1.110335 4.249945 2.179863 5.269089 2.810155 6.671035 4.249825 7.778189 2.533571 3.096088 3.143728 2.580781 1.776516 0.000000 2.733743 5.583111 5.905276 5.217580 2.807634 2.186301 4.254540 1.106165 5.276488 2.171267 6.688706 2.786235 7.811949 4.282734 3.120082 2.579891 2.548298 3.102537 4.455275 4.790860 0.000000 2.891150 5.968741 5.610758 5.234529 2.812642 2.184767 4.253294 1.107119 5.282599 2.174764 6.690402 2.815613 7.818987 4.202534 2.579895 3.138802 3.100872 2.542402 4.788976 4.445051 1.767453 0.000000 7.867605 10.922667 10.775162 10.329092 2.810312 4.255156 2.181401 5.271530 1.110222 6.673585 2.179824 7.812127 2.802599 9.167401 2.585270 3.127870 4.786943 4.449788 3.096231 2.536956 5.450226 5.165160 0.000000 7.813960 10.712295 10.930350 10.316832 2.810724 4.250403 2.180832 5.271091 1.110147 6.666397 2.179427 7.799022 2.800599 9.198281 3.139342 2.578833 4.436683 4.783555 2.534971 3.095934 5.158691 5.464590 1.775734 0.000000 3.096005 4.527285 5.141213 4.172095 4.239382 2.798928 5.268228 2.187963 6.673146 1.112200 7.810429 2.140103 9.183858 2.859277 4.776061 4.428702 2.566998 3.130157 5.146643 5.456246 2.542562 3.099099 7.030007 6.792513 0.000000 3.222054 4.971824 4.776010 4.168501 4.262311 2.816550 5.289140 2.197903 6.699840 1.110403 7.834706 2.158913 9.212551 2.711309 4.460926 4.792942 3.132935 2.597303 5.459181 5.178077 3.102506 2.554031 6.832928 7.048127 1.766061 0.000000 9.525072 12.267387 12.236139 11.679592 4.251188 5.282878 2.809954 6.682551 2.178752 7.808789 1.109299 9.184636 2.182038 10.343558 4.443467 4.783447 5.464716 5.161485 3.133990 2.580738 7.040104 6.811749 2.533337 3.093539 7.937253 7.758752 0.000000 9.478899 12.078250 12.370755 11.666455 4.249726 5.276753 2.807512 6.680133 2.178322 7.800267 1.109337 9.171274 2.182068 10.368499 4.785625 4.442681 5.158249 5.449266 2.578634 3.129487 6.815165 7.039583 3.093555 2.533575 7.725243 7.946327 1.774836 0.000000 11.401488 14.241039 14.335681 13.753896 6.097194 7.360117 4.780813 8.661373 3.539548 9.921870 2.204687 11.223107 1.105553 12.494981 6.267228 6.260280 7.461597 7.461832 4.937330 4.939001 8.784482 8.789481 3.819705 3.816837 10.002175 10.029694 2.531289 2.529669 0.000000 10.460635 13.494270 13.392311 12.932126 5.316127 6.724442 4.284582 7.849849 2.843589 9.223037 2.198153 10.407146 1.106468 11.748689 5.202681 5.490163 7.071738 6.847709 4.814303 4.474054 7.972964 7.782575 2.617430 3.164141 9.484374 9.347468 2.547373 3.108407 1.787214 0.000000 10.415459 13.318967 13.513510 12.917663 5.312456 6.717526 4.281252 7.845249 2.840909 9.213555 2.197816 10.392756 1.106407 11.768495 5.496744 5.191181 6.834498 7.066781 4.469359 4.812372 7.771025 7.981204 3.163042 2.612348 9.304607 9.502730 3.108162 2.548653 1.787206 1.785556 0.000000 3.205444 2.521082 3.217456 2.124057 6.691734 5.252587 7.801299 4.276285 9.202970 2.782781 10.366991 2.193112 11.740697 1.102378 7.015117 6.885704 5.172510 5.346690 7.744835 7.868024 4.573279 4.759371 9.445030 9.342678 2.625343 2.912739 10.415969 10.320710 12.568613 11.970078 11.884724 0.000000 3.108508 3.235575 2.490711 2.121044 6.680744 5.317940 7.846881 4.251575 9.198316 2.902627 10.404064 2.185003 11.739635 1.103008 6.731640 7.048987 5.586520 5.184074 8.027413 7.757373 4.803012 4.322563 9.240265 9.468113 3.367189 2.610094 10.335124 10.536773 12.593159 11.811623 11.987360 1.808220 0.000000 C10H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:13,11,9,7,5,6,8,10,14,12,4,1,2,3/E:(13,14)/CRV:10.3,12.1,13.1,14.1/rA:33O1O1O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s8;s9;s1s10;s11;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.5704696 0.1252455 0.1243159 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= 37479 LenC2= 6018 LenP2D= 19487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.53D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 165 165 165 165 165 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -671.415406260975 -671.501455748747 -0.086049487772 -670.134572370458 1.366883378289 -671.128548871504 -0.993976501047 -671.850008850043 -0.721459978539 -671.585632504330 0.264376345714 -671.912673966361 -0.327041462032 -671.930259175178 -0.017585208817 -671.931321239186 -0.001062064008 -671.934687526899 -0.003366287713 -671.934705674725 -0.000018147825 -671.934708547542 -0.000002872818 -671.934997549187 -0.000289001645 -671.934997221426 0.000000327761 -671.934997769509 -0.000000548083 -671.934997841333 -0.000000071825 -671.934997863941 -0.000000022608 -671.934997895915 -0.000000031974 -671.934997896247 -0.000000000332 -671.934997896305 -0.000000000058 -671.934997896303 0.000000000002 -671.934997896 21 6.686830201889e+02 -3.229319561770e+03 1.057850444908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783642. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.77D-15 1.00D-09 XBig12= 2.14D+02 1.08D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.77D-15 1.00D-09 XBig12= 3.60D+02 5.69D+00. 99 vectors produced by pass 2 Test12= 6.77D-15 1.00D-09 XBig12= 5.22D-01 2.66D-01. 98 vectors produced by pass 3 Test12= 6.77D-15 1.00D-09 XBig12= 1.97D-04 1.62D-03. 49 vectors produced by pass 4 Test12= 6.77D-15 1.00D-09 XBig12= 1.20D-08 9.92D-06. 4 vectors produced by pass 5 Test12= 6.77D-15 1.00D-09 XBig12= 1.43D-12 1.26D-07. 3 vectors produced by pass 6 Test12= 6.77D-15 1.00D-09 XBig12= 2.20D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 451 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.905 1.845 109.185 0.411 1.663 108.605 201.249 9.156 204.265 2.178 15.191 251.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1291.700S 2018-03-27T10:16:02.000+02:00 -18.81035 -18.80990 -18.79292 -14.21639 -10.02935 -9.98334 -9.93553 -9.90907 -9.90298 -9.89531 -9.89223 -9.89065 -9.88926 -9.88121 -1.11879 -0.99243 -0.96555 -0.77377 -0.74704 -0.72453 -0.69523 -0.65572 -0.61352 -0.57873 -0.54524 -0.52411 -0.51672 -0.51314 -0.48833 -0.47474 -0.46596 -0.44772 -0.42971 -0.42388 -0.41657 -0.39746 -0.39415 -0.37871 -0.37521 -0.36449 -0.35076 -0.34298 -0.32905 -0.32296 -0.32030 -0.29962 -0.29842 -0.28487 -0.28380 -0.27650 -0.27611 -0.27048 -0.25980 -0.24575 -0.23615 -0.13319 -0.09560 0.03117 0.05283 0.07149 0.08141 0.08371 0.09064 0.10381 0.11000 0.11779 0.12414 0.12834 0.13306 0.14125 0.14604 0.14732 0.15732 0.16008 0.16797 0.17066 0.17820 0.18010 0.18888 0.19055 0.19715 0.20898 0.21663 0.21804 0.22465 0.23555 0.23632 0.24212 0.24966 0.26277 0.26909 0.27667 0.28058 0.28743 0.30025 0.30171 0.30963 0.31416 0.32054 0.32357 0.34564 0.36506 0.36710 0.38011 0.39380 0.40040 0.42381 0.43405 0.44086 0.44255 0.46086 0.48624 0.48870 0.49399 0.50361 0.51040 0.51259 0.53891 0.54814 0.57461 0.58771 0.59889 0.65060 0.65860 0.69018 0.71575 0.73468 0.75014 0.78101 0.79570 0.83530 0.84594 0.85979 0.88352 0.88995 0.92115 0.92654 0.96086 0.96311 0.97083 0.99632 1.00451 1.00863 1.03058 1.07138 1.08206 1.08853 1.09671 1.12196 1.13044 1.15724 1.15954 1.16573 1.17351 1.19321 1.23924 1.25168 1.25900 1.33913 1.42854 1.52864 1.57993 1.63056 1.66684 22.39057 22.49692 22.54761 22.55355 22.58489 22.61839 22.64658 22.66374 22.67478 22.68358 31.24502 41.44367 41.49163 41.51378 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N 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 H H H -0.159354 -0.193171 -0.187909 0.153018 -0.381570 -0.370042 -0.371977 -0.374592 -0.353234 -0.512365 -0.356551 0.217252 -0.695256 -0.456512 0.196276 0.197314 0.190661 0.191128 0.189553 0.189397 0.230257 0.219524 0.189295 0.189568 0.250740 0.241304 0.194761 0.194832 0.216079 0.210281 0.210443 0.268942 0.271906 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 O O O N C C C C C C C C C C -0.159354 -0.193171 -0.187909 0.153018 0.012020 0.011748 0.006973 0.075189 0.025629 -0.020321 0.033042 0.217252 -0.058453 0.084336 0.00000 1.84962361e+00 1.76497612e+00 -3.68221929e-01 1.69905424e+02 1.84471077e+00 1.09184523e+02 4.10536386e-01 1.66340779e+00 1.08604750e+02 -3.7019 -0.0002 0.0004 0.0008 4.3388 6.9432 21.4562 33.9745 41.3497 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2903 32.6190 38.8312 43.9861 46.9641 67.1772 86.7756 98.1523 115.2285 139.3265 150.3799 154.2586 182.7945 226.2333 227.7033 332.6976 341.5455 420.7180 446.5835 454.4784 468.9947 529.1074 625.1023 718.0963 724.5019 730.7366 737.6088 775.6068 832.9444 859.3691 867.4641 889.2959 902.2161 949.6543 985.2838 1009.7274 1016.8627 1029.8496 1058.6487 1079.2926 1080.8912 1084.8884 1097.4426 1123.8148 1169.1333 1189.4228 1218.1798 1221.2570 1223.2619 1257.8400 1260.6893 1282.5364 1285.2546 1289.9708 1296.5440 1299.6820 1301.7953 1331.0889 1352.3166 1357.7763 1361.3831 1390.6686 1411.9513 1428.0460 1436.0771 1462.6036 1463.4818 1466.6004 1471.8373 1477.1355 1478.6174 1485.3352 1490.0008 1661.1734 2950.7448 2952.0921 2953.4623 2955.6785 2963.7345 2969.6349 2973.1709 2986.4653 2992.8423 2997.0227 2999.1578 3005.1429 3023.8073 3035.8301 3039.5319 3062.1246 3069.7519 3071.9303 3112.3089 6.5743 4.1219 3.2553 3.7991 4.6227 2.1925 2.0105 4.4880 2.0474 1.9712 5.1975 2.0696 5.5965 3.3594 1.2390 3.5394 4.1185 2.0839 3.0628 2.9428 3.5144 8.2196 6.2448 1.1318 1.0695 6.0517 1.1517 1.2299 1.4058 3.7865 6.4763 1.8832 1.4330 1.4008 4.5563 1.2458 3.8308 2.8080 3.1616 2.2763 2.1544 2.2305 1.4099 2.9518 1.4358 1.6364 1.7687 2.4062 1.4092 1.3036 1.2949 1.0463 1.1284 1.5229 1.0931 1.2114 1.3575 1.4747 1.5821 1.6509 1.6402 1.2172 1.0871 1.0943 6.0917 1.0736 1.0699 1.0691 1.0769 1.0423 1.0777 1.0879 1.0952 8.7226 1.0592 1.0595 1.0598 1.0591 1.0593 1.0589 1.0363 1.0967 1.0964 1.0680 1.0912 1.1018 1.1043 1.0568 1.1046 1.1034 1.1007 1.0993 1.1059 0.0018 0.0026 0.0029 0.0043 0.0060 0.0058 0.0089 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