Gaussian 09 GINC-KIMIK2068 CBGUSER 000237439 EM64L-G09RevD.01 10-Jan-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 284.24839999999983 0 1 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,12,13,9,6,11,7,8,10,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,19.1,20.1/rA:35SO1O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s4s6;s1;s7;s5s9;s10;s8;s8;s12;s13;s11;s11;s14s15;s16;s17;s19s20;s6;s6;s9;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21194.inp" -scrdir="/scratch/" chk=000237439.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 000237439 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 32 16 16 14 14 12 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 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R33 R34 R35 R36 R37 1 1 1 1 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 2 3 6 8 5 7 25 10 7 22 23 9 12 13 10 24 11 16 17 14 26 15 27 18 28 18 29 19 30 20 31 32 21 33 21 34 35 1.4451 1.4625 1.7779 1.731 1.3544 1.4027 1.0324 1.3739 1.4754 1.1147 1.1176 1.3997 1.3986 1.3985 1.4335 1.0681 1.4636 1.4058 1.4061 1.3977 1.0959 1.3978 1.0959 1.3995 1.0896 1.3994 1.0895 1.3967 1.0884 1.3965 1.0912 1.0913 1.3986 1.0884 1.3987 1.0887 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 2 2 2 3 3 6 5 5 7 4 1 1 1 7 7 22 4 4 6 1 1 12 7 7 10 5 5 9 10 10 16 8 8 14 8 8 15 12 12 18 13 13 18 11 11 19 11 11 20 14 14 15 16 16 21 17 17 21 19 19 20 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 6 8 6 8 8 7 25 25 10 7 22 23 22 23 23 6 9 9 12 13 13 10 24 24 9 11 11 16 17 17 14 26 26 15 27 27 18 28 28 18 29 29 19 30 30 20 31 31 15 32 32 21 33 33 21 34 34 20 35 35 119.8938 108.4169 109.052 106.7428 108.4589 102.9559 111.5157 120.9647 127.3764 106.6815 113.7269 111.8895 110.2444 108.6166 108.3096 103.5037 124.8049 106.2612 128.8669 119.9531 119.9145 120.1036 106.0347 127.7225 126.2415 109.5048 122.9048 127.5899 120.0227 120.384 119.5933 119.996 120.2008 119.7977 119.9953 120.2139 119.7851 119.8442 120.0385 120.115 119.8441 120.0365 120.1169 120.0075 120.0358 119.9541 120.0237 119.6835 120.2915 120.1965 119.8979 119.9045 120.2556 119.8 119.9441 120.242 119.7732 119.9846 119.8764 120.0607 120.0627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 D89 2 2 2 3 3 3 8 8 8 2 2 3 3 6 6 7 25 5 5 25 25 4 4 1 1 22 22 23 23 4 4 6 6 1 1 13 13 1 1 12 12 7 7 24 24 5 5 9 9 10 10 17 17 10 10 16 16 8 8 26 26 8 8 27 27 12 12 28 28 13 13 29 29 11 11 30 30 11 11 31 31 16 16 33 33 17 17 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 7 7 7 7 10 10 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 22 23 7 22 23 7 22 23 12 13 12 13 12 13 10 10 6 9 6 9 9 11 4 9 4 9 4 9 10 24 10 24 14 26 14 26 15 27 15 27 5 11 5 11 16 17 16 17 19 30 19 30 20 31 20 31 18 28 18 28 18 29 18 29 15 32 15 32 14 32 14 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 92.7998 -143.6685 -29.0608 -37.6458 85.886 -159.5063 -151.7555 -28.2238 86.3839 -155.1894 22.8613 -23.0334 155.0173 89.8233 -92.126 -0.4675 -176.4259 177.6925 0.4452 -6.6692 176.0835 0.3055 -179.4404 32.2583 -151.1363 -93.0366 83.5688 155.1854 -28.2091 -0.235 179.367 -177.3321 2.27 179.6581 0.5154 1.6111 -177.5316 -179.6756 -0.5459 -1.6279 177.5019 -0.0381 179.6926 -179.6478 0.0829 -153.6758 26.3789 26.6265 -153.3188 -179.5412 1.0397 0.4046 -179.0146 179.5721 -0.8366 -0.3734 179.2179 -0.6562 179.9033 178.49 -0.9506 0.6896 -179.8909 -178.4438 0.9757 -0.2801 -179.8852 179.16 -0.445 0.2634 179.8684 -179.1556 0.4494 -0.1241 -179.9304 179.2955 -0.5107 0.0615 179.9445 -179.5272 0.3557 -0.1897 -179.9978 179.6163 -0.1918 0.221 -179.9708 -179.6617 0.1464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 10145 LenP2D= 31850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.26D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00593 0.00794 0.01236 0.01477 0.01686 0.01775 0.01806 0.01861 0.02026 0.02036 0.02063 0.02089 0.02096 0.02102 0.02103 0.02106 0.02108 0.02109 0.02113 0.02115 0.02116 0.02119 0.02122 0.02123 0.02211 0.04611 0.04781 0.04863 0.05097 0.07317 0.08299 0.09389 0.11734 0.13230 0.14412 0.15939 0.15977 0.15986 0.15998 0.15999 0.15999 0.16000 0.16001 0.16002 0.16020 0.16130 0.16292 0.18472 0.21915 0.21994 0.22000 0.22005 0.22441 0.22952 0.23539 0.23970 0.24781 0.24961 0.25113 0.25251 0.25811 0.27697 0.31612 0.31998 0.32262 0.34137 0.34165 0.34664 0.34687 0.34867 0.34878 0.34974 0.35005 0.35046 0.35233 0.36611 0.37835 0.37859 0.41078 0.41438 0.41609 0.41699 0.41934 0.42829 0.43762 0.44967 0.45358 0.45521 0.45767 0.45920 0.45941 0.46143 0.46228 0.48857 0.50406 0.54470 0.56886 0.93134 RFO step: Lambda=-3.13044288D-07. 1 2 3 0.00187021 0.00000229 0.00000000 0.00000105 0.00000059 0.00000059 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 R33 R34 R35 R36 R37 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 A61 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 D82 D83 D84 D85 D86 D87 D88 D89 3.08473 3.12622 3.84045 3.58194 2.59748 2.63120 1.94186 2.61286 2.77598 2.08195 2.07569 2.65960 2.65401 2.65433 2.70888 2.05448 2.78798 2.68489 2.68786 2.67371 2.06939 2.67312 2.06965 2.67450 2.06896 2.67478 2.06896 2.66658 2.07093 2.66316 2.06819 2.06982 2.67223 2.07075 2.67507 2.07075 2.07045 2.12949 1.93440 1.88735 1.77977 1.86820 1.84422 1.96992 2.11361 2.17209 1.82796 1.89629 1.72119 1.83970 2.01856 1.99564 1.96079 2.13349 1.84845 2.30103 2.06238 2.05309 2.16704 1.84933 2.20078 2.23292 1.92854 2.10133 2.25330 2.11312 2.09791 2.07216 2.05007 2.10321 2.12923 2.04991 2.10320 2.12962 2.09646 2.08900 2.09767 2.09675 2.08897 2.09742 2.10566 2.09536 2.08216 2.10368 2.07042 2.10908 2.10587 2.08876 2.08847 2.09884 2.08960 2.09474 2.10103 2.08866 2.09349 2.08500 2.09843 2.09976 1.25740 -2.91596 -0.88888 -1.03484 1.07499 3.10207 -2.98527 -0.87545 1.15164 -2.71107 0.39281 -0.38731 2.71656 1.50005 -1.67926 -0.02936 -2.93149 3.13701 0.01506 -0.25343 2.90781 0.03215 -3.11423 0.97710 -2.18985 -0.93798 2.17825 3.02638 -0.14056 0.00543 3.12898 -3.11387 0.00968 3.12443 0.02145 0.02322 -3.07976 -3.12448 -0.01481 -0.02307 3.08660 -0.02394 3.12297 3.13613 -0.00014 -3.13821 0.00141 -0.00240 3.13722 3.13925 -0.00017 -0.00039 -3.13981 -3.13914 0.00010 0.00053 3.13977 -0.00562 -3.13678 3.09674 -0.03442 0.00534 3.13781 -3.10382 0.02866 -0.01074 -3.13740 3.12036 -0.00629 0.01089 3.13755 -3.12154 0.00512 0.00043 -3.14023 3.13986 -0.00080 -0.00069 3.14021 -3.13988 0.00102 -0.00058 -3.14144 3.14008 -0.00078 0.00071 3.14157 -3.14018 0.00067 -0.00016 -0.00006 0.00021 0.00005 0.00007 0.00003 -0.00002 0.00001 0.00006 -0.00003 -0.00002 -0.00001 0.00009 0.00004 0.00002 0.00008 0.00002 0.00004 0.00004 -0.00001 0.00002 0.00000 0.00001 0.00006 0.00002 0.00005 0.00001 0.00004 0.00004 0.00004 0.00002 0.00001 0.00006 0.00003 0.00006 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00004 -0.00006 0.00005 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00002 -0.00005 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 -0.00013 0.00007 0.00137 0.00043 -0.00018 -0.00008 -0.00013 0.00002 -0.00008 -0.00010 -0.00006 0.00013 0.00002 -0.00002 0.00001 0.00006 0.00006 0.00001 0.00002 0.00008 0.00000 0.00006 0.00000 0.00002 0.00001 0.00005 0.00001 0.00005 0.00003 0.00007 0.00000 0.00002 0.00004 0.00003 0.00004 0.00002 0.00003 -0.00004 0.00032 0.00026 -0.00016 -0.00013 -0.00033 -0.00001 -0.00007 0.00003 0.00013 -0.00016 -0.00040 -0.00017 0.00017 0.00014 0.00025 0.00029 -0.00001 -0.00029 -0.00023 0.00018 0.00006 -0.00001 0.00004 -0.00002 -0.00012 0.00008 0.00003 -0.00005 0.00003 0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00013 -0.00011 -0.00002 0.00005 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00004 0.00005 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00124 0.00119 0.00126 0.00121 0.00116 0.00123 0.00152 0.00147 0.00154 0.00108 0.00104 0.00113 0.00109 0.00076 0.00072 -0.00042 -0.00023 -0.00035 0.00022 -0.00056 0.00001 0.00045 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0.00115 0.00126 0.00121 0.00151 0.00162 0.00157 0.00203 0.00241 0.00181 0.00218 0.00137 0.00175 -0.00038 0.00084 0.00021 0.00024 -0.00101 -0.00098 0.00037 -0.00015 -0.00061 -0.00064 0.00019 0.00016 -0.00096 -0.00100 0.00000 0.00086 0.00003 0.00088 0.00030 0.00023 -0.00011 -0.00018 -0.00028 -0.00025 0.00012 0.00015 -0.00023 0.00034 -0.00111 -0.00054 -0.00174 -0.00185 -0.00236 -0.00246 0.00000 -0.00034 0.00010 -0.00023 -0.00004 0.00016 -0.00014 0.00006 0.00003 0.00002 0.00009 0.00008 -0.00004 -0.00005 -0.00008 -0.00009 0.00004 0.00000 0.00005 0.00002 -0.00004 0.00000 -0.00002 0.00001 -0.00007 -0.00011 0.00026 0.00022 0.00015 0.00010 -0.00005 -0.00011 0.00008 0.00000 0.00012 0.00004 -0.00012 -0.00004 -0.00006 0.00002 3.08438 3.12623 3.84317 3.58246 2.59739 2.63123 1.94185 2.61291 2.77579 2.08186 2.07563 2.65967 2.65410 2.65433 2.70888 2.05460 2.78798 2.68493 2.68789 2.67372 2.06942 2.67314 2.06967 2.67456 2.06899 2.67485 2.06898 2.66661 2.07099 2.66322 2.06821 2.06984 2.67230 2.07079 2.67514 2.07078 2.07049 2.12931 1.93503 1.88751 1.77955 1.86804 1.84393 1.97005 2.11354 2.17176 1.82786 1.89607 1.72044 1.83946 2.01905 1.99580 1.96108 2.13376 1.84838 2.30083 2.06225 2.05329 2.16699 1.84929 2.20076 2.23299 1.92862 2.10125 2.25330 2.11311 2.09791 2.07217 2.05009 2.10307 2.12936 2.04997 2.10331 2.12946 2.09648 2.08896 2.09770 2.09675 2.08895 2.09745 2.10567 2.09531 2.08220 2.10368 2.07040 2.10911 2.10583 2.08878 2.08848 2.09883 2.08961 2.09475 2.10102 2.08866 2.09351 2.08500 2.09841 2.09977 1.25857 -2.91468 -0.88765 -1.03369 1.07625 3.10328 -2.98376 -0.87382 1.15321 -2.70904 0.39521 -0.38551 2.71874 1.50142 -1.67751 -0.02974 -2.93065 3.13722 0.01530 -0.25443 2.90683 0.03252 -3.11437 0.97649 -2.19049 -0.93779 2.17841 3.02542 -0.14156 0.00543 3.12983 -3.11384 0.01056 3.12472 0.02168 0.02310 -3.07994 -3.12477 -0.01506 -0.02296 3.08675 -0.02418 3.12331 3.13502 -0.00068 -3.13995 -0.00044 -0.00476 3.13476 3.13925 -0.00050 -0.00030 -3.14005 -3.13918 0.00026 0.00039 3.13983 -0.00559 -3.13677 3.09683 -0.03434 0.00530 3.13776 -3.10389 0.02857 -0.01070 -3.13740 3.12042 -0.00628 0.01085 3.13755 -3.12156 0.00513 0.00036 -3.14035 3.14012 -0.00058 -0.00054 3.14030 -3.13994 0.00091 -0.00050 -3.14144 3.14020 -0.00074 0.00059 3.14153 -3.14025 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000029 0.008725 0.001870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.030122e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 2 3 6 8 5 7 25 10 7 22 23 9 12 13 10 24 11 16 17 14 26 15 27 18 28 18 29 19 30 20 31 32 21 33 21 34 35 1.6324 1.6543 2.0323 1.8955 1.3745 1.3924 1.0276 1.3827 1.469 1.1017 1.0984 1.4074 1.4044 1.4046 1.4335 1.0872 1.4753 1.4208 1.4224 1.4149 1.0951 1.4146 1.0952 1.4153 1.0948 1.4154 1.0948 1.4111 1.0959 1.4093 1.0944 1.0953 1.4141 1.0958 1.4156 1.0958 1.0956 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A61 2 2 2 3 3 6 5 5 7 4 1 1 1 7 7 22 4 4 6 1 1 12 7 7 10 5 5 9 10 10 16 8 8 14 8 8 15 12 12 18 13 13 18 11 11 19 11 11 20 14 14 15 16 16 21 17 17 21 19 19 20 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 6 8 6 8 8 7 25 25 10 7 22 23 22 23 23 6 9 9 12 13 13 10 24 24 9 11 11 16 17 17 14 26 26 15 27 27 18 28 28 18 29 29 19 30 30 20 31 31 15 32 32 21 33 33 21 34 34 20 35 35 122.0108 110.833 108.137 101.9732 107.0397 105.6661 112.8681 121.1008 124.4518 104.7347 108.6493 98.6171 105.4072 115.6547 114.3416 112.3449 122.2401 105.9082 131.8396 118.1657 117.6335 124.1623 105.9589 126.0953 127.9366 110.4971 120.3975 129.1047 121.0728 120.2013 118.7257 117.4601 120.5052 121.9962 117.451 120.5043 122.0184 120.1185 119.6909 120.1879 120.1352 119.6892 120.1736 120.6457 120.0555 119.2987 120.5319 118.6264 120.8416 120.6572 119.6769 119.6604 120.2547 119.7255 120.0198 120.3802 119.6715 119.9482 119.4617 120.231 120.3072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 D88 2 2 2 3 3 3 8 8 8 2 2 3 3 6 6 7 25 5 5 25 25 4 4 1 1 22 22 23 23 4 4 6 6 1 1 13 13 1 1 12 12 7 7 24 24 5 5 9 9 10 10 17 17 10 10 16 16 8 8 26 26 8 8 27 27 12 12 28 28 13 13 29 29 11 11 30 30 11 11 31 31 16 16 33 33 17 17 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 7 7 7 7 10 10 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 22 23 7 22 23 7 22 23 12 13 12 13 12 13 10 10 6 9 6 9 9 11 4 9 4 9 4 9 10 24 10 24 14 26 14 26 15 27 15 27 5 11 5 11 16 17 16 17 19 30 19 30 20 31 20 31 18 28 18 28 18 29 18 29 15 32 15 32 14 32 14 32 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 72.044 -167.0721 -50.9288 -59.2917 61.5923 177.7355 -171.0433 -50.1593 65.9839 -155.3327 22.5063 -22.1915 155.6475 85.9464 -96.2146 -1.6822 -167.9622 179.7374 0.8627 -14.5202 166.6051 1.8422 -178.4321 55.9835 -125.4692 -53.7426 124.8047 173.399 -8.0537 0.311 179.2771 -178.4114 0.5547 179.0164 1.2289 1.3302 -176.4573 -179.0196 -0.8485 -1.3221 176.849 -1.3719 178.933 179.6873 -0.0078 -179.8062 0.0808 -0.1373 179.7497 179.866 -0.0095 -0.0226 -179.8981 -179.8594 0.0059 0.0302 179.8955 -0.3222 -179.7244 177.43 -1.9722 0.306 179.7835 -177.8355 1.642 -0.6156 -179.7598 178.7837 -0.3605 0.624 179.7683 -178.851 0.2934 0.0245 -179.9221 179.9009 -0.0457 -0.0398 179.9205 -179.902 0.0583 -0.0332 -179.9912 179.9132 -0.0448 0.0409 179.9988 -179.9193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.24839999999983 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,12,13,9,6,11,7,8,10,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,19.1,20.1/rA:35SO1O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s4s6;s1;s7;s5s9;s10;s8;s8;s12;s13;s11;s11;s14s15;s16;s17;s19s20;s6;s6;s9;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445149 0.000000 1.462518 2.516781 0.000000 3.123137 3.937432 2.620907 0.000000 4.438215 5.097313 3.908646 1.354441 0.000000 1.777919 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0.000000 2.553975 3.138372 3.778830 3.439433 4.469361 1.098409 2.166693 3.304789 2.864541 4.192290 5.490627 4.203124 3.725909 5.247989 4.877480 5.828164 6.701283 5.524129 7.221885 7.940670 8.174104 1.827685 0.000000 4.568448 4.632672 5.319974 3.289362 3.364677 3.035480 2.228361 5.955197 1.087181 2.270033 3.046004 6.840859 6.402036 8.019052 7.651356 3.023746 4.438137 8.369443 4.387579 5.456604 5.444261 3.862124 2.864929 0.000000 3.019108 4.001883 2.158390 1.027590 2.098680 2.797568 2.147899 4.577666 3.216892 3.155586 4.506513 4.835855 5.766520 6.231694 6.971915 5.675798 4.970789 7.164136 6.942545 6.377511 7.248212 2.940975 3.850783 4.240724 0.000000 2.946394 4.412382 2.637480 4.869587 6.215954 3.804257 4.832089 2.175557 6.225469 6.914306 8.384882 1.095076 3.462272 2.200671 3.940994 9.277067 9.099846 3.457069 10.662399 10.506696 11.225892 3.184262 4.429262 6.818870 4.219722 0.000000 2.933491 2.649845 4.415850 6.009114 7.158718 3.983984 5.160273 2.175810 6.008603 7.159584 8.450906 3.462490 1.095210 3.941585 2.200734 8.819257 9.543984 3.457479 10.159721 10.792348 11.078138 4.367287 3.600010 6.022902 5.922487 4.346602 0.000000 5.018127 6.206177 5.092479 7.317401 8.681969 5.812583 7.073188 3.407804 8.404808 9.264930 10.738279 2.176028 3.942050 1.094849 3.450383 11.510100 11.544174 2.181751 12.914888 12.943268 13.583918 5.127103 6.100542 8.817551 6.737146 2.537710 5.036189 0.000000 5.010323 5.103135 6.203667 8.122293 9.381845 5.933602 7.303048 3.407624 8.246943 9.450967 10.791385 3.941784 2.175729 3.450268 1.094847 11.145672 11.898978 2.181731 12.504305 13.177688 13.463392 5.937719 5.529371 8.218780 7.917594 5.035582 2.537739 4.352851 0.000000 6.704718 6.563835 7.240510 4.764243 4.124511 5.302838 4.201374 8.233844 2.794239 2.749225 2.186145 9.114808 8.669082 10.332531 9.944943 1.095890 3.444053 10.700811 2.169252 3.917167 3.437291 6.071513 5.203699 2.339851 5.776590 9.007618 8.197573 11.110192 10.465342 0.000000 6.942860 7.187977 6.446945 3.886911 2.519477 6.144562 4.694437 8.735152 4.139930 2.707171 2.170828 9.215365 9.684641 10.608897 11.015040 3.432717 1.094438 11.426373 3.918224 2.182962 3.447533 6.606457 6.796149 4.902474 4.446398 8.653760 9.507510 11.146796 11.823546 4.342648 0.000000 5.763334 6.449802 6.442550 8.624368 9.985532 6.629271 8.046799 3.868070 9.216607 10.306373 11.745028 3.442158 3.442014 2.176628 2.176585 12.292492 12.734752 1.095301 13.697070 14.093027 14.545792 6.218523 6.519075 9.378310 8.219521 4.363524 4.363679 2.508120 2.507756 11.713445 12.499479 0.000000 9.082626 8.832389 9.482876 6.870770 5.908762 7.760278 6.564851 10.684501 5.180053 4.693530 3.449814 11.559497 11.113966 12.802530 12.405204 2.173790 3.919648 13.184721 1.095796 3.438908 2.179652 8.497134 7.694193 4.830494 7.846671 11.396862 10.589218 13.564692 12.894623 2.490728 5.013992 14.200640 0.000000 9.277665 9.322368 8.909573 6.310540 4.938970 8.375345 6.907123 11.094122 6.027990 4.682181 3.448535 11.658069 11.941564 13.046074 13.297448 3.917123 2.171585 13.799571 3.438186 1.095795 2.180231 8.904972 8.866100 6.485658 6.942925 11.138260 11.650711 13.614302 14.038192 5.012961 2.512845 14.875327 4.346688 0.000000 10.168052 10.011753 10.185536 7.483659 6.228108 9.028801 7.639411 11.924782 6.424822 5.418722 3.943416 12.667811 12.556074 14.003915 13.903581 3.442990 3.444080 14.570331 2.181784 2.183949 1.095634 9.681374 9.232751 6.464817 8.322049 12.319761 12.115398 14.678958 14.509143 4.340723 4.355022 15.627832 2.513950 2.515523 0.000000 1.1095909 0.0959765 0.0930541 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 9991 LenP2D= 31174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.98D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1274.06891984077 -1274.02585511885 0.043064721919 -1274.49335622556 -0.467501106711 -1274.53315860850 -0.039802382938 -1274.63344808314 -0.100289474643 -1274.64641855597 -0.012970472824 -1274.64772520417 -0.001306648198 -1274.64802243707 -0.000297232906 -1274.64803820079 -0.000015763718 -1274.64804011911 -0.000001918317 -1274.64811973807 -0.000079618966 -1274.64812538301 -0.000005644934 -1274.64812426082 0.000001122184 -1274.64812558404 -0.000001323221 -1274.64812561044 -0.000000026398 -1274.64812561094 -0.000000000502 -1274.64812561100 -0.000000000059 -1274.64812561100 0.000000000000 -1274.64812561100 0.000000000002 -1274.64812561 19 1.271291200799e+03 -6.316002151862e+03 2.105525952420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99605513e+00 -6.14371848e-01 -2.17764283e+00 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 16 8 8 7 7 6 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 1 1 1 1 0.017606486 -0.014208616 -0.110643664 0.009993280 -0.140120739 0.134792737 -0.040912017 0.163065161 0.047076374 0.005738764 -0.008958411 -0.007927901 -0.024291929 0.012294268 0.003924097 -0.033359877 -0.029901789 -0.059765954 -0.011128625 0.008667097 0.009584666 0.055909738 0.004582447 -0.029660278 -0.000008360 0.010941370 0.009949207 0.013859351 0.000648828 -0.000237599 0.010707820 0.003923516 0.002928725 -0.011102828 0.013677852 -0.000589152 -0.006084344 -0.015534475 0.007753681 0.002917064 0.006571043 -0.003145640 0.005376598 -0.005410312 -0.000251947 0.002214948 -0.004731543 -0.001498246 0.001018391 0.008779317 0.002039262 0.009982640 0.000244598 -0.006063871 -0.002743399 -0.009603721 -0.001380389 -0.004243697 0.008478332 0.000301409 -0.010839194 -0.001594163 -0.001468914 0.007657596 0.004395035 0.008729987 0.005145614 0.008140998 0.007021409 0.000607985 -0.012591113 -0.007455088 -0.001439774 -0.008105873 -0.003289700 -0.000962356 -0.000419186 0.001080139 -0.001272399 0.000547350 0.000890826 0.000512389 0.003099923 -0.001267248 0.001667631 -0.002963720 0.000224668 0.002952311 -0.003911825 0.000895036 0.002511424 0.001378120 0.000147484 0.002481520 0.000143531 -0.001298446 -0.002108048 -0.004697604 -0.000309181 -0.002961463 0.003917084 -0.000351643 -0.005403237 -0.000742780 -0.000734847 0.163065161 0.030013715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1274.73333468882 -1274.73335897285 -0.000024284029 -1274.73334692499 0.000012047854 -1274.73335973474 -0.000012809742 -1274.73336032043 -0.000000585689 -1274.73336036067 -0.000000040249 -1274.73336036954 -0.000000008868 -1274.73336037000 -0.000000000463 -1274.73336037006 -0.000000000057 -1274.73336037004 0.000000000020 -1274.73336037 10 1.269348705368e+03 -6.209953709318e+03 2.054204143502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -88.288558 -18.769600 -18.766672 -14.071715 -14.028554 -9.973191 -9.972356 -9.964404 -9.949107 -9.948950 -9.944258 -9.944154 -9.943357 -9.936744 -9.917065 -9.914840 -9.904083 -9.903638 -9.902425 -9.901448 -9.897268 -7.881165 -5.901265 -5.899262 -5.897716 -0.970390 -0.963813 -0.878428 -0.818678 -0.784890 -0.767256 -0.740066 -0.727523 -0.715239 -0.685829 -0.675227 -0.669660 -0.630167 -0.585686 -0.574847 -0.561920 -0.557628 -0.534612 -0.513063 -0.503819 -0.485995 -0.458095 -0.453175 -0.446639 -0.436269 -0.429421 -0.424623 -0.413588 -0.412995 -0.401906 -0.397047 -0.391753 -0.384597 -0.378895 -0.367874 -0.366077 -0.361063 -0.351421 -0.341691 -0.326057 -0.304692 -0.296765 -0.271108 -0.265843 -0.264328 -0.256490 -0.249444 -0.245547 -0.243153 -0.239815 -0.224314 -0.220513 -0.197630 -0.101669 -0.091045 -0.075453 -0.057405 -0.040935 -0.031876 -0.019212 -0.002817 0.005888 0.037064 0.057383 0.065859 0.087702 0.090151 0.101819 0.106353 0.113355 0.120805 0.121089 0.123005 0.129797 0.133287 0.135779 0.139282 0.144075 0.152676 0.170447 0.177624 0.190350 0.198828 0.201119 0.211564 0.215792 0.223723 0.230456 0.231919 0.238601 0.244565 0.249169 0.257278 0.275117 0.279283 0.285666 0.291316 0.302893 0.305546 0.313876 0.317564 0.321257 0.328921 0.331808 0.332789 0.339056 0.345217 0.351861 0.352615 0.362603 0.364167 0.370023 0.376314 0.378160 0.383099 0.387489 0.392049 0.400985 0.401987 0.411558 0.414414 0.422944 0.427635 0.432096 0.435157 0.444193 0.446547 0.456272 0.472598 0.479727 0.489229 0.497074 0.508851 0.529102 0.532074 0.556525 0.557445 0.560793 0.575990 0.585542 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S 0.74106 1.22733 0.97830 1.00509 1.13411 0.63533 1.79759 1.79591 1.79733 0.20984 0.20835 0.20950 0.69968 0.69521 0.69916 0.55572 0.28934 0.44774 1.13288 0.85889 0.98092 1.02091 1.23435 1.00994 1.00939 0.50104 0.39718 0.38492 1.13283 0.85899 0.97239 1.01965 1.22586 0.81224 1.22802 0.51287 0.29158 0.52145 1.15927 0.83095 0.84046 0.76105 0.94473 1.02747 1.09880 0.14141 0.22670 0.39102 1.16004 0.82997 0.90570 0.82960 0.82316 1.07432 0.92394 0.00226 0.23687 0.28193 1.17437 0.81400 0.72315 0.80953 0.86671 0.96749 0.79298 0.12700 0.29099 0.15909 1.17431 0.81414 0.75869 0.28445 0.91493 0.81830 0.86268 -0.18084 -0.12226 0.17965 1.17447 0.81390 0.74987 0.57558 0.78699 0.93536 0.84299 -0.01427 -0.01838 0.18977 1.17429 0.81406 0.74370 0.57798 0.88246 0.93508 0.82513 0.06965 0.21941 0.26160 1.17436 0.81391 0.76690 0.40454 0.93089 0.83629 0.81992 -0.09492 0.04943 0.21514 1.17435 0.81384 0.75521 0.45698 0.89670 0.91499 0.79439 -0.10436 -0.21213 0.16628 1.17440 0.81407 0.75613 0.54261 0.90607 0.92712 0.77754 0.03841 0.15715 0.17063 1.17440 0.81407 0.75628 0.54268 0.90455 0.91227 0.79372 0.03422 0.12721 0.20622 1.17443 0.81415 0.75861 0.52394 0.89498 0.91784 0.78649 0.02174 0.09165 0.21947 1.17443 0.81416 0.75866 0.52349 0.89595 0.92099 0.78236 0.02593 0.12364 0.18181 1.17437 0.81401 0.75011 0.55860 0.92564 0.90775 0.78134 0.07710 0.13953 0.24370 1.17438 0.81402 0.75286 0.55767 0.91780 0.92865 0.76571 0.04757 0.18548 0.22026 1.17444 0.81416 0.75999 0.52988 0.92905 0.89093 0.77511 0.15236 -0.00535 0.19451 1.17441 0.81411 0.75387 0.52737 0.91349 0.91979 0.77193 0.00575 0.13741 0.22864 1.17441 0.81413 0.75413 0.53007 0.92410 0.91096 0.76952 0.04326 0.07413 0.23706 1.17442 0.81417 0.75589 0.52625 0.93426 0.89720 0.76941 0.14828 -0.00105 0.22087 0.50444 0.21259 0.50467 0.21412 0.51237 0.23394 0.47079 0.15515 0.50658 0.20385 0.50644 0.20267 0.51360 0.24177 0.51359 0.24170 0.51850 0.26401 0.51277 0.21659 0.51408 0.24513 0.51646 0.25949 0.51621 0.25760 0.51603 0.25618 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 34 35 S O O N N C 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 H H H H 0.873400 -0.530419 -0.575880 -0.421873 -0.067770 -0.725301 0.495941 -0.036282 -0.503377 0.083531 0.343751 -0.264146 -0.265630 -0.203319 -0.201412 -0.372147 -0.364403 -0.215089 -0.246776 -0.231779 -0.239698 0.282970 0.281207 0.253691 0.374062 0.289568 0.290885 0.244624 0.244717 0.217490 0.270639 0.240781 0.224058 0.226197 0.227788 0.00000 1.94637489e+00 -9.24886943e-01 -1.98834561e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9472 -2.3508 -5.0539 7.4527 -90.5636 -123.7643 -141.4113 0.5223 -12.5824 0.5250 28.0161 -5.1845 -22.8316 0.5223 -12.5824 0.5250 105.1162 -30.1624 -23.2878 -14.8106 -35.6052 -38.7970 -20.2661 1.2911 -17.9887 -30.8995 -11148.7137 -899.5933 -548.8807 -188.1122 -427.7009 -115.3561 -27.4854 -57.6175 -17.4430 -2209.5783 -2574.8471 -253.8210 -27.2191 -22.7782 -29.8188 0 -1274.7333604 5.71E-9 4.902E-5 20.8292899,-3.8545813,-16.9747085,0.3883305,-9.3547256,0.3903396 C01 [X(C16H14N2O2S1)] 1.9463749 -0.9248869 -1.9883456 @ 0.000044509 -0.000016148 0.000276118 0.000034776 0.000116654 -0.000105553 -0.000002735 -0.000056361 0.000001598 0.000017439 0.000039685 -0.000049434 -0.000097291 0.000050464 0.000048088 -0.000086975 -0.000012459 -0.000189373 -0.000023770 -0.000022258 -0.000040952 -0.000080453 -0.000016921 0.000068413 -0.000002033 0.000067532 0.000021044 0.000055022 0.000002866 -0.000025318 0.000044876 0.000018115 -0.000015163 0.000114048 0.000044084 -0.000049147 0.000060652 -0.000008452 -0.000034721 -0.000042266 0.000024604 0.000000264 -0.000032065 -0.000029792 0.000017732 -0.000016374 -0.000005953 0.000016364 -0.000012850 0.000012520 0.000024650 0.000059410 -0.000011616 -0.000016193 0.000005251 -0.000026041 -0.000015851 -0.000004854 0.000028691 0.000002868 -0.000034077 -0.000005378 0.000006524 0.000015053 -0.000052461 0.000008853 0.000003685 0.000020905 0.000024290 0.000003562 -0.000089261 0.000000967 0.000004360 -0.000052556 0.000035018 -0.000022240 0.000007971 0.000002321 -0.000009400 -0.000010055 0.000004499 -0.000002826 0.000017658 -0.000007235 -0.000002752 -0.000014746 0.000011264 0.000028416 -0.000019043 -0.000015127 0.000016329 0.000012668 -0.000005905 0.000011349 0.000000136 -0.000003156 -0.000006589 -0.000025104 -0.000004073 -0.000012881 0.000018717 0.000004849 -0.000026303 -0.000008664 0.000001474 284.24839999999983 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,12,13,9,6,11,7,8,10,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,19.1,20.1/rA:35SO1O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s4s6;s1;s7;s5s9;s10;s8;s8;s12;s13;s11;s11;s14s15;s16;s17;s19s20;s6;s6;s9;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000237439 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.24839999999983 0 1 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,12,13,9,6,11,7,8,10,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,19.1,20.1/rA:35SO1O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s4s6;s1;s7;s5s9;s10;s8;s8;s12;s13;s11;s11;s14s15;s16;s17;s19s20;s6;s6;s9;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21982.inp" -scrdir="/scratch/" chk=000237439-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 000237439 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 32 16 16 14 14 12 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 1 1 1 1 31.9720718 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000211 0.000055 0.080973 0.028966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.832150e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1611.6674579386 246 572 246 78 78 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 35 35 35 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 0 0 284.24839999999983 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,12,13,9,6,11,7,8,10,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,19.1,20.1/rA:35SO1O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s4s6;s1;s7;s5s9;s10;s8;s8;s12;s13;s11;s11;s14s15;s16;s17;s19s20;s6;s6;s9;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632371 0.000000 1.654323 2.874777 0.000000 3.278190 4.065859 2.899435 0.000000 4.513442 5.010360 4.106786 1.374527 0.000000 2.032278 3.025631 2.874349 2.505777 3.693254 0.000000 2.863108 3.529563 3.217297 1.392372 2.305540 1.468988 0.000000 1.895482 2.860740 2.857866 4.926029 6.248776 3.131038 4.401138 0.000000 4.061980 4.318048 4.525792 2.234666 2.314014 2.626190 1.407400 5.617897 0.000000 4.883651 5.138425 4.922081 2.183541 1.382665 3.721438 2.268266 6.595193 1.433476 0.000000 6.299788 6.378344 6.331037 3.593429 2.480471 5.141732 3.715838 8.033743 2.626654 1.475335 0.000000 2.842262 4.102923 3.109524 5.357078 6.724240 3.830674 5.061087 1.404442 6.393172 7.255782 8.728285 0.000000 2.834697 3.117989 4.102189 5.982331 7.240761 3.935515 5.244331 1.404610 6.275242 7.391674 8.765887 2.482112 0.000000 4.156392 5.233733 4.501425 6.738818 8.110899 5.051013 6.369299 2.409756 7.663751 8.598906 10.068492 1.414865 2.847289 0.000000 4.150930 4.510115 5.230031 7.241078 8.539879 5.130014 6.514277 2.409516 7.566298 8.712571 10.100544 2.847017 1.414553 2.459550 0.000000 7.038310 6.948233 7.341443 4.697009 3.776738 5.737707 4.455575 8.686351 3.114546 2.521702 1.420783 9.496139 9.245288 10.777725 10.559144 0.000000 7.181419 7.300910 6.926907 4.233323 2.890695 6.206789 4.739473 8.971943 3.881017 2.512155 1.422357 9.564951 9.810047 10.942029 11.154701 2.446271 0.000000 4.668065 5.394658 5.387916 7.559728 8.915885 5.589141 6.990003 2.772769 8.172368 9.242226 10.682613 2.452443 2.452508 1.415284 1.415434 11.253454 11.662084 0.000000 8.414456 8.249750 8.668720 5.995963 4.940811 7.148642 5.853702 10.085290 4.524815 3.815436 2.460419 10.899970 10.623821 12.187288 11.942960 1.411090 2.823860 12.658720 0.000000 8.532362 8.546662 8.318832 5.638246 4.299954 7.527960 6.070268 10.330057 5.080325 3.806824 2.458828 10.957910 11.116382 12.330714 12.470204 2.821333 1.409285 13.021046 2.443894 0.000000 9.086864 8.976128 9.106994 6.396259 5.157644 7.943262 6.546905 10.839939 5.348512 4.323091 2.847783 11.573002 11.492731 12.910021 12.838506 2.449808 2.451084 13.486956 1.414086 1.415585 0.000000 2.452525 3.803986 2.929608 2.866925 4.138580 1.101720 2.184740 3.051202 3.405342 4.359732 5.789388 3.349922 4.042305 4.508647 5.039604 6.460458 6.763888 5.226379 7.858433 8.107481 8.595310 0.000000 2.553975 3.138372 3.778831 3.439433 4.469362 1.098409 2.166694 3.304790 2.864542 4.192290 5.490627 4.203124 3.725909 5.247989 4.877479 5.828165 6.701284 5.524129 7.221885 7.940670 8.174104 1.827685 0.000000 4.568448 4.632672 5.319974 3.289362 3.364677 3.035479 2.228361 5.955197 1.087182 2.270034 3.046004 6.840858 6.402036 8.019052 7.651355 3.023747 4.438138 8.369442 4.387579 5.456605 5.444261 3.862124 2.864928 0.000000 3.019108 4.001884 2.158390 1.027590 2.098679 2.797568 2.147899 4.577667 3.216892 3.155586 4.506513 4.835855 5.766521 6.231694 6.971915 5.675799 4.970789 7.164137 6.942546 6.377510 7.248213 2.940976 3.850783 4.240724 0.000000 2.946394 4.412382 2.637479 4.869586 6.215954 3.804257 4.832089 2.175558 6.225468 6.914306 8.384882 1.095076 3.462272 2.200672 3.940995 9.277067 9.099847 3.457070 10.662399 10.506696 11.225892 3.184262 4.429262 6.818870 4.219722 0.000000 2.933491 2.649844 4.415851 6.009113 7.158718 3.983983 5.160273 2.175810 6.008602 7.159584 8.450905 3.462490 1.095211 3.941586 2.200734 8.819257 9.543984 3.457479 10.159721 10.792348 11.078138 4.367286 3.600009 6.022901 5.922488 4.346603 0.000000 5.018127 6.206177 5.092479 7.317401 8.681969 5.812583 7.073188 3.407804 8.404808 9.264930 10.738279 2.176028 3.942050 1.094849 3.450384 11.510101 11.544175 2.181751 12.914888 12.943268 13.583919 5.127103 6.100542 8.817551 6.737146 2.537710 5.036189 0.000000 5.010323 5.103135 6.203667 8.122293 9.381844 5.933602 7.303048 3.407624 8.246942 9.450967 10.791385 3.941784 2.175728 3.450267 1.094846 11.145672 11.898978 2.181730 12.504305 13.177687 13.463392 5.937719 5.529370 8.218779 7.917594 5.035582 2.537740 4.352851 0.000000 6.704719 6.563835 7.240511 4.764243 4.124512 5.302839 4.201374 8.233845 2.794240 2.749226 2.186146 9.114808 8.669082 10.332531 9.944943 1.095890 3.444053 10.700811 2.169252 3.917167 3.437291 6.071514 5.203699 2.339852 5.776591 9.007619 8.197573 11.110193 10.465342 0.000000 6.942859 7.187977 6.446945 3.886911 2.519477 6.144562 4.694436 8.735152 4.139929 2.707171 2.170827 9.215364 9.684641 10.608897 11.015040 3.432717 1.094438 11.426373 3.918225 2.182962 3.447534 6.606457 6.796149 4.902474 4.446398 8.653760 9.507509 11.146795 11.823545 4.342648 0.000000 5.763334 6.449802 6.442550 8.624368 9.985532 6.629271 8.046799 3.868069 9.216607 10.306374 11.745028 3.442158 3.442015 2.176628 2.176585 12.292493 12.734753 1.095301 13.697071 14.093027 14.545793 6.218523 6.519076 9.378310 8.219522 4.363524 4.363679 2.508120 2.507757 11.713446 12.499479 0.000000 9.082626 8.832389 9.482876 6.870770 5.908762 7.760278 6.564851 10.684501 5.180053 4.693530 3.449814 11.559496 11.113966 12.802530 12.405203 2.173790 3.919648 13.184721 1.095795 3.438908 2.179651 8.497134 7.694193 4.830494 7.846671 11.396862 10.589218 13.564692 12.894622 2.490727 5.013992 14.200641 0.000000 9.277665 9.322368 8.909573 6.310541 4.938970 8.375345 6.907123 11.094123 6.027990 4.682181 3.448536 11.658069 11.941565 13.046075 13.297448 3.917123 2.171585 13.799571 3.438187 1.095795 2.180231 8.904972 8.866100 6.485658 6.942925 11.138261 11.650711 13.614302 14.038192 5.012962 2.512846 14.875327 4.346688 0.000000 10.168051 10.011753 10.185536 7.483659 6.228108 9.028801 7.639411 11.924782 6.424822 5.418722 3.943417 12.667810 12.556074 14.003915 13.903581 3.442990 3.444080 14.570332 2.181783 2.183950 1.095634 9.681375 9.232751 6.464817 8.322049 12.319761 12.115397 14.678959 14.509142 4.340723 4.355022 15.627832 2.513950 2.515523 0.000000 C16H14N2O2S 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 0 0 284.24839999999983 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,12,13,9,6,11,7,8,10,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.2,19.1,20.1/rA:35SO1O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s4s6;s1;s7;s5s9;s10;s8;s8;s12;s13;s11;s11;s14s15;s16;s17;s19s20;s6;s6;s9;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1095908 0.0959765 0.0930541 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= 12561 NPrTT= 64028 LenC2= 9991 LenP2D= 31174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.98D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1274.10633522724 -1273.48345177484 0.622883452394 -1274.34472151394 -0.861269739099 -1274.12588639430 0.218835119647 -1274.58365276626 -0.457766371964 -1274.70192002666 -0.118267260396 -1274.72420281337 -0.022282786711 -1274.73231256829 -0.008109754920 -1274.73316869257 -0.000856124279 -1274.73322327495 -0.000054582379 -1274.73324902768 -0.000025752731 -1274.73334580211 -0.000096774430 -1274.73334777311 -0.000001971002 -1274.73334525939 0.000002513714 -1274.73335006934 -0.000004809941 -1274.73335151477 -0.000001445436 -1274.73335156618 -0.000000051408 -1274.73335156760 -0.000000001423 -1274.73335156780 -0.000000000199 -1274.73335156784 -0.000000000035 -1274.73335156783 0.000000000007 -1274.73335157 21 1.269348806437e+03 -6.209953736706e+03 2.054204120762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203524 IEndB= 203524 NGot= 402653184 MDV= 402527063 LenX= 402527063 LenY= 402466106 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 8.37D+02 1.45D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.55D+02 3.24D+00. 105 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 9.72D-01 1.16D-01. 105 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 5.33D-04 2.14D-03. 90 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 9.26D-08 2.47D-05. 19 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 8.64D-12 2.86D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.53D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 532 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.861 -2.152 194.334 16.312 3.292 120.699 628.425 -2.777 494.386 36.588 23.443 250.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3216.400S 2018-01-10T02:49:20.000+01:00 -88.28856 -18.76960 -18.76667 -14.07172 -14.02855 -9.97319 -9.97236 -9.96441 -9.94911 -9.94895 -9.94426 -9.94415 -9.94336 -9.93674 -9.91706 -9.91484 -9.90408 -9.90364 -9.90242 -9.90145 -9.89727 -7.88117 -5.90126 -5.89926 -5.89772 -0.97039 -0.96381 -0.87843 -0.81867 -0.78489 -0.76725 -0.74007 -0.72752 -0.71524 -0.68583 -0.67523 -0.66966 -0.63017 -0.58569 -0.57485 -0.56192 -0.55763 -0.53461 -0.51306 -0.50381 -0.48600 -0.45809 -0.45317 -0.44664 -0.43627 -0.42942 -0.42462 -0.41359 -0.41300 -0.40191 -0.39705 -0.39175 -0.38460 -0.37890 -0.36788 -0.36608 -0.36106 -0.35142 -0.34169 -0.32606 -0.30469 -0.29676 -0.27111 -0.26584 -0.26433 -0.25649 -0.24944 -0.24555 -0.24315 -0.23982 -0.22432 -0.22051 -0.19763 -0.10167 -0.09104 -0.07545 -0.05741 -0.04093 -0.03187 -0.01920 -0.00282 0.00588 0.03707 0.05738 0.06586 0.08770 0.09015 0.10182 0.10635 0.11335 0.12081 0.12109 0.12300 0.12980 0.13328 0.13578 0.13928 0.14407 0.15268 0.17044 0.17762 0.19035 0.19882 0.20111 0.21159 0.21580 0.22373 0.23046 0.23192 0.23861 0.24456 0.24916 0.25726 0.27512 0.27929 0.28567 0.29134 0.30289 0.30555 0.31388 0.31757 0.32127 0.32892 0.33180 0.33279 0.33905 0.34521 0.35185 0.35263 0.36261 0.36417 0.37004 0.37632 0.37817 0.38309 0.38752 0.39206 0.40100 0.40199 0.41156 0.41440 0.42296 0.42765 0.43212 0.43516 0.44419 0.44656 0.45627 0.47261 0.47974 0.48924 0.49708 0.50885 0.52909 0.53207 0.55652 0.55744 0.56080 0.57600 0.58555 0.59141 0.60283 0.60483 0.61113 0.61790 0.62849 0.64281 0.65701 0.67106 0.68069 0.68427 0.69551 0.71271 0.73028 0.74275 0.75381 0.77966 0.79317 0.81280 0.83190 0.84362 0.86187 0.86546 0.89292 0.90923 0.91458 0.93057 0.94193 0.94845 0.96331 0.96930 0.98219 0.99646 1.00441 1.01033 1.03734 1.05486 1.08002 1.09775 1.13001 1.14162 1.16016 1.17716 1.20423 1.21893 1.25169 1.27516 1.29979 1.30490 1.36027 1.37511 1.40508 1.44139 1.49588 1.51693 1.55629 5.07377 5.14265 5.17398 7.36836 22.24594 22.30408 22.44652 22.49692 22.51501 22.51911 22.56198 22.59509 22.60306 22.62149 22.63570 22.68617 22.70439 22.73545 22.74095 22.78685 31.43619 31.56416 41.41732 41.43559 191.61147 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 34 35 S O O N N C 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 H H H H 0.873481 -0.530442 -0.575905 -0.421903 -0.067764 -0.725289 0.495972 -0.036286 -0.503471 0.083521 0.343788 -0.264153 -0.265645 -0.203302 -0.201442 -0.372173 -0.364344 -0.215069 -0.246769 -0.231763 -0.239698 0.282964 0.281204 0.253710 0.374067 0.289572 0.290892 0.244615 0.244733 0.217494 0.270606 0.240764 0.224048 0.226198 0.227790 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 21 S O O N N C C C C C C C C C C C C C C C C 0.873481 -0.530442 -0.575905 -0.047837 -0.067764 -0.161122 0.495972 -0.036286 -0.249761 0.083521 0.343788 0.025419 0.025246 0.041313 0.043290 -0.154679 -0.093738 0.025695 -0.022721 -0.005565 -0.011908 0.00000 -1.91672052e+00 1.12118558e+00 -1.91466803e+00 4.07860817e+02 -2.15228320e+00 1.94333859e+02 1.63120058e+01 3.29240830e+00 1.20698791e+02 -5.1373 -0.0013 -0.0009 0.0013 1.8174 4.1536 18.7193 21.6836 30.5901 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3950 21.5017 30.5003 42.3998 51.7815 86.3039 107.8663 118.2206 152.8506 175.7817 180.1377 225.8192 244.1071 264.3344 320.2084 333.4440 334.2349 359.0108 401.5496 404.1695 431.4311 442.4123 487.4349 504.9988 533.0673 602.3869 615.2844 636.7838 654.0749 673.9314 677.0594 691.3951 699.1261 713.0429 739.5023 760.2518 777.8303 782.9387 824.5958 850.2489 853.7354 856.0499 928.8122 930.2430 933.4173 936.1923 978.3792 980.5635 985.0835 989.1059 1000.9355 1007.3715 1007.9064 1019.8861 1023.4047 1047.4479 1048.3745 1074.5532 1079.5470 1092.3730 1155.1412 1172.4561 1174.6519 1177.4560 1188.3139 1191.3937 1209.8423 1274.0812 1302.2873 1321.4014 1360.1502 1379.8699 1383.7983 1393.9242 1415.8241 1433.7723 1436.2839 1448.6214 1451.9277 1517.1237 1558.6758 1576.9345 1589.1426 1602.9643 1619.7528 3049.0805 3123.4457 3131.8764 3138.5846 3144.6048 3146.8693 3152.1102 3154.3897 3157.8123 3164.1063 3169.0441 3175.1078 3236.2313 3473.1386 4.9370 4.4465 6.1153 4.4703 7.3118 5.7217 5.5688 5.9040 5.6411 7.3024 5.3239 6.2973 9.1974 3.6873 4.0194 5.6497 6.2245 9.3857 2.8049 2.8362 4.8418 6.3750 4.4965 4.2156 5.3571 6.4789 6.4316 5.4757 6.7159 6.4165 2.2353 2.4729 1.9416 2.1424 2.1857 1.4434 2.0652 3.7543 1.6756 1.6971 1.2809 1.4223 1.5075 3.9381 6.8639 1.3736 5.9759 1.3742 1.3894 6.2119 1.3329 1.3850 3.8501 2.8900 3.6224 2.1155 1.8246 1.5046 1.6793 1.3100 2.5652 1.0598 1.0578 1.1245 1.1599 1.1760 2.2300 3.5050 1.3044 1.4672 2.0733 4.3779 8.3794 3.1480 1.3387 2.4395 2.2386 2.5107 2.0326 3.8815 4.8834 5.8125 6.1342 6.8977 6.0812 1.0597 1.0846 1.0880 1.0858 1.0934 1.0883 1.1083 1.0927 1.0964 1.0970 1.1001 1.1017 1.0989 1.0845 0.0010 0.0012 0.0034 0.0047 0.0116 0.0251 0.0382 0.0486 0.0777 0.1329 0.1018 0.1892 0.3229 0.1518 0.2428 0.3701 0.4097 0.7127 0.2665 0.2730 0.5310 0.7352 0.6294 0.6334 0.8969 1.3852 1.4346 1.3082 1.6928 1.7170 0.6037 0.6965 0.5591 0.6418 0.7043 0.4915 0.7362 1.3559 0.6713 0.7228 0.5500 0.6141 0.7662 2.0078 3.5235 0.7093 3.3703 0.7785 0.7943 3.5806 0.7868 0.8281 2.3044 1.7711 2.2353 1.3675 1.1815 1.0236 1.1531 0.9210 2.0167 0.8584 0.8600 0.9185 0.9650 0.9835 1.9231 3.3522 1.3033 1.5094 2.2598 4.9113 9.4539 3.6039 1.5810 2.9547 2.7209 3.1042 2.5247 5.2637 6.9901 8.5161 9.1271 10.4425 9.4002 5.8044 6.2340 6.2874 6.3018 6.3702 6.3498 6.4878 6.4060 6.4413 6.4710 6.5093 6.5438 6.7809 7.7076 0.4949 0.4761 0.6171 0.9826 0.3344 5.7069 1.5015 4.7692 2.2543 13.8992 0.6401 1.0831 14.5400 12.8303 24.5495 10.7822 0.8124 12.6134 0.0105 0.0111 5.5083 34.8825 55.3886 40.6422 22.0178 0.0382 0.0121 8.1532 1.0682 27.9951 4.9483 29.9882 43.2740 63.8070 40.7230 95.8700 29.0914 90.5348 38.0035 2.0026 0.7572 1.7006 8.2649 61.0433 28.5762 2.9815 7.0144 0.1412 0.2057 0.1905 0.6727 0.4610 2.3080 6.2586 9.4384 29.8181 13.1594 3.6901 17.6374 6.5159 4.9447 0.0281 0.2263 14.7178 45.4362 6.5184 46.6960 4.3883 3.6148 29.5573 76.7455 21.3076 5.1921 8.5976 10.8193 41.1325 14.4044 15.2743 15.7641 0.4339 0.8144 7.2452 1.5646 0.5561 11.0378 19.1090 5.0367 4.1007 0.9731 36.5092 7.9582 0.1083 0.1581 26.7689 5.2203 20.2524 35.2889 0.5045 213.1202 16 8 8 7 7 6 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 1 1 1 1 -0.02 0.05 0.07 -0.10 0.07 0.07 0.02 0.06 0.09 -0.01 0.05 0.06 -0.01 0.02 0.03 0.00 0.08 0.10 0.00 0.06 0.09 -0.01 -0.01 -0.01 0.01 0.04 0.07 0.00 0.02 0.03 0.01 -0.01 -0.01 0.05 -0.04 0.00 -0.05 -0.01 -0.07 0.06 -0.09 -0.07 -0.04 -0.06 -0.13 0.01 0.01 0.14 0.02 -0.07 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