Gaussian 09 GINC-KIMIK2106 CBGUSER 000153090 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 344.3201999999997 0 1 AuxInfo=1/0/N:22,20,19,16,23,15,17,18,24,14,21,11,9,8,10,12,7,13,3,4,5,6,2,1/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1,22.1/rA:36SSO1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s8;s7;s7;s9;s3s10s12;s11;s8;s14s15;s9;s12;s10;s11;s1s18;s19s20;s17s21;s2s14;s15;s17;s16;s18;s19;s20;s22;s23;s24;s24;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15525.inp" -scrdir="/scratch/" chk=000153090.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000153090 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 32 32 16 16 16 16 12 12 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 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 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 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 R38 R39 1 1 1 1 2 2 3 4 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23 24 24 4 5 6 21 24 35 13 36 8 10 11 9 15 12 17 13 19 14 20 13 18 16 24 16 25 27 23 26 21 28 22 29 22 30 23 31 32 33 34 1.6352 1.4559 1.4548 1.7452 1.8165 1.341 1.2248 0.9862 1.4199 1.4081 1.4208 1.4856 1.4086 1.409 1.4088 1.4792 1.4009 1.398 1.4038 1.4809 1.4039 1.3881 1.4973 1.3944 1.0861 1.0872 1.3994 1.0861 1.3901 1.0867 1.3895 1.0866 1.392 1.0851 1.3883 1.0861 1.0866 1.0974 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 4 4 4 5 5 6 24 1 8 8 10 7 7 9 8 8 12 7 7 13 7 7 14 9 9 13 3 3 10 11 11 16 8 8 16 14 14 15 9 9 23 12 12 21 10 10 22 11 11 22 1 1 18 19 19 20 17 17 21 2 2 2 14 14 33 1 1 1 1 1 1 2 4 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 22 22 22 23 23 23 24 24 24 24 24 24 5 6 21 6 21 21 35 36 10 11 11 9 15 15 12 17 17 13 19 19 14 20 20 13 18 18 10 12 12 16 24 24 16 25 25 15 27 27 23 26 26 21 28 28 22 29 29 22 30 30 18 23 23 20 31 31 21 32 32 14 33 34 33 34 34 106.9303 108.0575 105.2525 120.6237 108.0239 106.9759 96.8597 115.3786 122.0062 120.2356 117.7581 119.4833 117.8645 122.6522 120.1275 123.2553 116.6172 119.5865 121.5364 118.8772 119.7954 120.1387 120.0659 119.8685 121.7258 118.4057 120.4351 120.637 118.9279 120.3101 122.5226 117.1673 121.6529 121.6993 116.6478 120.1414 121.0699 118.7886 121.7994 121.6362 116.5643 120.0415 120.1087 119.8481 119.8762 121.4166 118.7072 120.7717 123.1229 116.1015 120.2411 120.1763 119.5827 119.9189 120.0284 120.0525 120.2334 118.4614 121.3035 112.3594 106.8029 110.3835 109.4717 113.2623 104.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 D92 D93 D94 D95 D96 D97 D98 5 6 21 4 4 5 5 6 6 35 35 35 10 10 11 11 8 8 11 11 8 8 10 10 7 7 15 15 7 7 9 9 8 8 17 17 8 8 12 12 7 7 19 19 7 7 13 13 7 7 20 20 7 7 14 14 9 9 18 18 9 9 13 13 11 11 24 24 11 11 11 16 16 16 8 8 25 25 9 9 26 26 12 12 28 28 10 10 29 29 11 11 30 30 1 1 18 18 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 21 21 21 21 21 21 24 24 24 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 12 12 12 12 17 17 17 17 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 13 13 13 13 18 18 18 18 16 16 16 16 24 24 24 24 24 24 16 16 16 16 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 36 36 36 18 23 18 23 18 23 14 33 34 9 15 9 15 13 19 13 19 14 20 14 20 12 17 12 17 16 25 16 25 13 18 13 18 23 26 23 26 3 12 3 12 22 29 22 29 16 24 16 24 22 30 22 30 3 10 3 10 21 28 21 28 15 27 15 27 2 33 34 2 33 34 14 27 14 27 21 32 21 32 1 23 1 23 20 31 20 31 19 31 19 31 17 32 17 32 -52.9478 175.8054 61.7759 -90.0174 89.9948 23.9452 -156.0426 155.2007 -24.7871 -64.7634 175.1883 62.7118 0.0203 -179.9911 -179.9883 0.0003 -0.0081 -179.9955 -179.9997 0.0129 0.0071 179.9932 179.9988 -0.015 -0.0259 179.9775 179.9861 -0.0105 0.0005 179.9751 179.9886 -0.0367 0.0192 179.9961 -179.984 -0.0071 -179.9962 0.1085 0.0071 -179.8882 -179.9454 0.0011 0.0423 179.9888 -0.005 -179.9652 -179.9925 0.0473 -0.0153 179.9863 179.9986 0.0001 0.0096 179.2623 179.9957 -0.7516 179.9394 -0.007 -0.0383 -179.9847 0.0023 179.5324 179.9795 -0.4903 0.016 -179.8908 -179.9855 0.1078 90.004 -151.5077 -35.9245 -89.9945 28.4938 144.077 -0.0086 179.9003 -179.9845 -0.0756 -0.0023 -179.5338 179.8981 0.3665 -179.9849 0.0029 0.4837 -179.5285 -0.001 -179.8374 179.9603 0.1239 -0.0014 179.835 -179.3045 0.5319 179.9849 -0.4971 -0.0029 179.5151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 216 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 36 36 36 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= 15576 NPrTT= 79144 LenC2= 12731 LenP2D= 40133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.57D-05 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00254 0.00305 0.00810 0.01128 0.01435 0.01622 0.01646 0.01656 0.01719 0.01788 0.01808 0.01879 0.01954 0.02021 0.02035 0.02057 0.02069 0.02078 0.02119 0.02150 0.02153 0.02170 0.02171 0.02204 0.02211 0.02224 0.02276 0.04981 0.05738 0.06859 0.08975 0.10922 0.11803 0.12653 0.13888 0.14197 0.15694 0.15760 0.15964 0.16000 0.16000 0.16007 0.16023 0.16060 0.16087 0.16200 0.18456 0.21123 0.22036 0.22249 0.22480 0.22600 0.23154 0.23588 0.24217 0.24591 0.24647 0.24847 0.24986 0.25000 0.25031 0.25208 0.25396 0.25715 0.26215 0.28283 0.33062 0.33182 0.33335 0.33996 0.34431 0.34817 0.35145 0.35195 0.35207 0.35226 0.35266 0.35316 0.35375 0.35559 0.36354 0.39304 0.40342 0.41244 0.41478 0.42848 0.43551 0.44211 0.45162 0.45314 0.45464 0.45688 0.45990 0.46869 0.47063 0.47248 0.50111 0.51565 0.60914 0.88778 0.93076 RFO step: Lambda=-6.13372975D-08. 1 2 0.00045278 0.00000022 0.00000014 0.00000001 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 R38 R39 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 A62 A63 A64 A65 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 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.51221 3.05508 3.05896 3.53625 3.62895 2.61920 2.40831 1.89281 2.72725 2.72012 2.74037 2.79381 2.66196 2.70667 2.69609 2.81342 2.65783 2.73441 2.70865 2.82108 2.67929 2.65049 2.84911 2.67744 2.06613 2.07004 2.65183 2.06474 2.63040 2.06946 2.67766 2.06866 2.64591 2.06884 2.66167 2.06823 2.06795 2.07998 2.07886 1.89328 1.89977 1.66691 2.10484 1.93941 1.90843 1.67747 1.87723 2.11126 2.09841 2.07351 2.09000 2.06247 2.13071 2.09124 2.13169 2.06024 2.11210 2.10533 2.06575 2.08933 2.07047 2.12338 2.12203 2.11135 2.04980 2.12845 2.11502 2.03972 2.06813 2.12627 2.08874 2.12381 2.10423 2.05514 2.12420 2.08054 2.07842 2.12210 2.10300 2.05809 2.06071 2.07512 2.14727 2.10398 2.05873 2.12048 2.11990 2.08682 2.07646 2.07786 2.05107 2.15416 2.09318 2.09392 2.09608 2.05779 2.12521 2.10007 1.97620 1.78989 1.88015 1.93773 1.97917 1.88930 1.04077 -1.27937 3.03828 -1.50541 1.65039 0.45363 -2.67375 2.81952 -0.30786 -0.99105 -3.08028 1.21187 -0.00011 3.14011 -3.13904 0.00118 -0.00246 3.13997 3.13651 -0.00425 -0.00374 -3.14065 3.14046 0.00355 0.00482 3.13924 -3.13535 -0.00092 0.00054 -3.13812 3.14073 0.00207 -0.00698 3.13907 3.14149 0.00435 -3.13960 0.00572 -0.00505 3.14026 3.14095 0.00040 -0.00146 3.14118 0.00189 -3.14119 -3.13889 0.00122 0.00455 -3.12750 3.14131 0.00927 -0.00056 -3.13717 -3.13737 0.00920 -3.13619 0.00436 0.00110 -3.14154 -0.00462 -3.13258 3.14125 0.01329 -0.00291 -3.13575 3.12935 -0.00349 1.49425 -2.78652 -0.65495 -1.63768 0.36473 2.49630 0.00035 3.13320 3.13909 -0.01125 0.00591 3.13130 -3.13931 -0.01392 -3.12081 0.00568 0.00655 3.13304 0.00120 3.13981 -3.13886 -0.00024 -0.00185 -3.14046 3.13478 -0.00382 3.12039 -0.00525 -0.00632 -3.13196 0.00007 0.00000 -0.00012 0.00007 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 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0.00007 0.00009 0.00002 -0.00009 -0.00002 -0.00004 0.00003 0.00008 0.00017 -0.00019 -0.00009 -0.00009 -0.00008 0.00016 0.00017 0.00004 0.00014 -0.00005 0.00005 -0.00013 -0.00013 -0.00004 -0.00003 0.00004 -0.00002 0.00011 0.00004 -0.00005 0.00002 -0.00011 -0.00004 0.00001 0.00021 -0.00006 0.00014 -0.00006 -0.00008 0.00002 0.00000 -0.00013 -0.00007 -0.00023 -0.00016 -0.00006 0.00006 0.00004 0.00016 0.00003 0.00005 -0.00016 -0.00015 -0.00028 -0.00020 -0.00016 -0.00007 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00007 0.00003 -0.00008 -0.00005 0.00006 -0.00017 -0.00007 0.00002 0.00002 -0.00006 -0.00006 0.00003 0.00003 0.00005 0.00006 0.00006 0.00017 -0.00005 0.00006 0.00052 0.00005 -0.00025 0.00026 0.00010 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00002 0.00005 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00003 0.00000 0.00003 0.00000 0.00000 0.00005 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00005 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00013 -0.00015 -0.00030 0.00004 0.00009 0.00010 -0.00005 0.00009 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00005 -0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 -0.00005 0.00007 0.00000 0.00006 -0.00006 -0.00002 0.00010 -0.00008 0.00001 -0.00004 0.00003 0.00002 0.00002 -0.00004 -0.00001 -0.00010 0.00010 -0.00003 0.00003 -0.00011 0.00005 0.00007 -0.00003 -0.00105 -0.00109 -0.00104 -0.00063 -0.00085 -0.00060 -0.00083 -0.00036 -0.00059 -0.00011 -0.00017 -0.00012 -0.00016 0.00001 -0.00011 0.00006 0.00007 0.00003 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00006 0.00011 0.00018 -0.00006 0.00001 -0.00006 -0.00003 0.00011 0.00014 0.00002 0.00011 -0.00004 0.00005 -0.00008 -0.00007 -0.00002 0.00000 0.00018 0.00006 0.00022 0.00010 -0.00003 0.00001 -0.00007 -0.00003 0.00001 0.00014 -0.00004 0.00010 -0.00005 -0.00007 -0.00001 -0.00002 -0.00022 -0.00011 -0.00031 -0.00019 -0.00007 0.00004 0.00002 0.00013 -0.00001 0.00001 -0.00014 -0.00012 -0.00006 -0.00001 0.00005 0.00008 0.00013 0.00019 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00007 0.00000 -0.00008 -0.00017 0.00007 -0.00029 -0.00005 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00020 0.00028 -0.00004 0.00004 3.51273 3.05513 3.05871 3.53651 3.62906 2.61920 2.40831 1.89279 2.72726 2.72015 2.74039 2.79386 2.66197 2.70666 2.69611 2.81344 2.65781 2.73439 2.70862 2.82108 2.67931 2.65052 2.84911 2.67747 2.06613 2.07005 2.65187 2.06473 2.63039 2.06947 2.67768 2.06866 2.64596 2.06885 2.66163 2.06825 2.06795 2.07999 2.07887 1.89341 1.89962 1.66662 2.10488 1.93950 1.90853 1.67741 1.87732 2.11127 2.09839 2.07353 2.08999 2.06248 2.13071 2.09123 2.13169 2.06025 2.11211 2.10531 2.06576 2.08936 2.07047 2.12335 2.12206 2.11135 2.04977 2.12844 2.11504 2.03970 2.06813 2.12632 2.08869 2.12382 2.10424 2.05512 2.12418 2.08058 2.07840 2.12208 2.10304 2.05806 2.06069 2.07507 2.14734 2.10397 2.05879 2.12042 2.11988 2.08691 2.07638 2.07786 2.05103 2.15420 2.09320 2.09394 2.09604 2.05778 2.12512 2.10017 1.97617 1.78992 1.88005 1.93778 1.97924 1.88928 1.03972 -1.28046 3.03724 -1.50604 1.64954 0.45303 -2.67458 2.81915 -0.30846 -0.99116 -3.08045 1.21175 -0.00027 3.14012 -3.13915 0.00124 -0.00239 3.14000 3.13653 -0.00427 -0.00378 -3.14064 3.14048 0.00361 0.00493 3.13942 -3.13541 -0.00092 0.00048 -3.13815 3.14084 0.00221 -0.00696 3.13918 3.14144 0.00440 -3.13968 0.00564 -0.00507 3.14026 3.14113 0.00047 -0.00125 3.14128 0.00186 -3.14118 -3.13896 0.00119 0.00455 -3.12735 3.14127 0.00937 -0.00061 -3.13723 -3.13738 0.00918 -3.13641 0.00425 0.00078 3.14145 -0.00469 -3.13254 3.14127 0.01342 -0.00291 -3.13574 3.12921 -0.00362 1.49420 -2.78653 -0.65490 -1.63760 0.36486 2.49649 0.00039 3.13322 3.13909 -0.01126 0.00592 3.13124 -3.13931 -0.01400 -3.12098 0.00575 0.00626 3.13299 0.00124 3.13984 -3.13886 -0.00026 -0.00185 -3.14045 3.13480 -0.00380 3.12059 -0.00497 -0.00635 -3.13191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000013 0.002453 0.000453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.286017e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 3 4 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23 24 24 4 5 6 21 24 35 13 36 8 10 11 9 15 12 17 13 19 14 20 13 18 16 24 16 25 27 23 26 21 28 22 29 22 30 23 31 32 33 34 1.8586 1.6167 1.6187 1.8713 1.9204 1.386 1.2744 1.0016 1.4432 1.4394 1.4501 1.4784 1.4087 1.4323 1.4267 1.4888 1.4065 1.447 1.4334 1.4928 1.4178 1.4026 1.5077 1.4168 1.0933 1.0954 1.4033 1.0926 1.3919 1.0951 1.417 1.0947 1.4002 1.0948 1.4085 1.0945 1.0943 1.1007 1.1001 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 4 4 4 5 5 6 24 1 8 8 10 7 7 9 8 8 12 7 7 13 7 7 14 9 9 13 3 3 10 11 11 16 8 8 16 14 14 15 9 9 23 12 12 21 10 10 22 11 11 22 1 1 18 19 19 20 17 17 21 2 2 2 14 14 33 1 1 1 1 1 1 2 4 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 22 22 22 23 23 23 24 24 24 24 24 24 5 6 21 6 21 21 35 36 10 11 11 9 15 15 12 17 17 13 19 19 14 20 20 13 18 18 10 12 12 16 24 24 16 25 25 15 27 27 23 26 26 21 28 28 22 29 29 22 30 30 18 23 23 20 31 31 21 32 32 14 33 34 33 34 34 108.477 108.8487 95.5071 120.5982 111.12 109.345 96.1118 107.5575 120.9665 120.2302 118.8031 119.7481 118.171 122.0808 119.8189 122.1366 118.0432 121.0147 120.6265 118.3588 119.71 118.629 121.6605 121.5836 120.9713 117.4447 121.9509 121.182 116.8671 118.4954 121.8265 119.6759 121.6855 120.5638 117.7506 121.7075 119.2062 119.0844 121.5872 120.4928 117.9197 118.07 118.8956 123.0296 120.5489 117.9565 121.4946 121.4615 119.5658 118.9721 119.0523 117.5178 123.4245 119.9305 119.9728 120.0965 117.9024 121.7657 120.3253 113.2279 102.5533 107.7249 111.0236 113.3982 108.2491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D89 D90 D91 D92 D93 D94 D95 D96 D97 5 6 21 4 4 5 5 6 6 35 35 35 10 10 11 11 8 8 11 11 8 8 10 10 7 7 15 15 7 7 9 9 8 8 17 17 8 8 12 12 7 7 19 19 7 7 13 13 7 7 20 20 7 7 14 14 9 9 18 18 9 9 13 13 11 11 24 24 11 11 11 16 16 16 8 8 25 25 9 9 26 26 12 12 28 28 10 10 29 29 11 11 30 30 1 1 18 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 21 21 21 21 21 21 24 24 24 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 12 12 12 12 17 17 17 17 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 13 13 13 13 18 18 18 18 16 16 16 16 24 24 24 24 24 24 16 16 16 16 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 36 36 36 18 23 18 23 18 23 14 33 34 9 15 9 15 13 19 13 19 14 20 14 20 12 17 12 17 16 25 16 25 13 18 13 18 23 26 23 26 3 12 3 12 22 29 22 29 16 24 16 24 22 30 22 30 3 10 3 10 21 28 21 28 15 27 15 27 2 33 34 2 33 34 14 27 14 27 21 32 21 32 1 23 1 23 20 31 20 31 19 31 19 31 17 32 17 59.6318 -73.3026 174.0808 -86.2539 94.5605 25.9908 -153.1949 161.5463 -17.6393 -56.7829 -176.4871 69.4351 -0.0066 179.9148 -179.8538 0.0676 -0.1407 179.9072 179.7087 -0.2434 -0.2144 -179.946 179.9351 0.2034 0.2761 179.8654 -179.6421 -0.0529 0.0309 -179.8008 179.9503 0.1187 -0.4001 179.8554 179.994 0.2495 -179.8857 0.3275 -0.2894 179.9237 179.9629 0.0231 -0.0839 179.9763 0.1083 -179.9767 -179.8451 0.0699 0.2604 -179.1923 179.9838 0.531 -0.032 -179.7464 -179.7582 0.5274 -179.6904 0.2499 0.0628 180.0031 -0.2648 -179.4835 179.9804 0.7617 -0.1665 -179.665 179.2983 -0.2001 85.6145 -159.6561 -37.526 -93.832 20.8975 143.0276 0.0203 179.5194 179.8565 -0.6444 0.3386 179.4105 -179.8693 -0.7974 -178.809 0.3256 0.3751 179.5098 0.0687 179.8979 -179.8432 -0.014 -0.1062 -179.9352 179.6099 -0.2191 178.7852 -0.3007 -0.3619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.3201999999997 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1.980846 0.000000 9.131575 3.743369 7.536240 9.543081 10.100824 9.438230 3.930190 3.446749 4.696940 5.369422 3.444808 5.948322 6.283062 2.160224 2.171696 1.095420 5.028006 7.173716 6.190306 4.668451 7.327837 5.901748 6.414266 2.706760 2.458456 4.439271 0.000000 2.985158 9.680870 2.449908 3.541328 2.825020 4.477594 4.933891 4.687958 3.462159 4.138698 6.359364 2.170259 2.660384 7.356651 5.955730 7.155391 3.927921 1.095112 5.058044 6.966317 2.190558 6.428614 3.468004 8.815850 6.200449 5.020335 8.105799 0.000000 7.793415 7.013011 2.466922 8.089853 7.623898 9.133634 3.450035 4.656253 4.926829 2.149429 3.949690 4.130389 2.649141 5.396596 5.879541 6.179954 6.325175 5.047473 1.094689 3.439672 6.381614 2.196995 6.963097 6.332656 6.819702 7.084631 7.260252 4.892680 0.000000 10.399084 3.287429 6.153215 10.728764 10.745867 11.347155 3.474349 4.693863 5.988200 3.925086 2.191263 6.266640 5.412905 2.747313 4.922178 4.138431 7.231166 7.653608 3.425433 1.094785 8.596013 2.154992 8.454874 2.626109 5.992471 7.388229 4.852725 8.060932 4.339898 0.000000 9.970788 5.527008 4.901199 10.257229 9.978548 11.175634 3.954482 5.397681 6.262968 3.440586 3.461391 5.961184 4.666732 4.679965 6.189764 5.894991 7.674116 7.151130 2.180630 2.166835 8.361677 1.094462 8.630383 5.024204 7.271052 8.160706 6.826684 7.219209 2.535665 2.479306 0.000000 2.914678 9.790076 6.146780 3.641888 4.385468 2.620517 5.982754 4.727306 3.469707 6.274891 7.232569 3.929938 5.421683 7.432370 5.059164 6.458652 2.187143 3.446324 7.654542 8.459528 2.176658 8.645205 1.094313 8.876262 4.471542 2.491265 6.929641 4.361040 8.057323 9.406633 9.692801 0.000000 10.985815 2.412070 8.321924 11.412046 11.752281 11.469105 4.652692 4.887751 6.339166 5.923707 3.470060 7.322799 7.196243 2.162243 4.042734 2.635431 7.020441 8.688957 6.236939 4.037521 9.126985 5.433669 8.421347 1.100679 4.685465 6.621399 2.384961 9.467636 7.319565 3.669337 6.074831 9.072413 0.000000 11.060702 2.486822 7.582371 11.504573 11.608983 11.754647 4.221256 4.961468 6.418054 5.193047 2.809486 7.097853 6.617055 2.191030 4.597411 3.381472 7.395671 8.510041 5.133466 2.751156 9.199793 4.082756 8.749049 1.100084 5.501295 7.251235 3.666176 9.123119 6.153338 2.103538 4.537234 9.555196 1.783262 0.000000 10.983759 1.386021 7.382202 10.971337 11.620597 11.842025 4.373570 5.171310 6.507662 5.150536 3.186947 7.058934 6.507156 2.969172 4.998661 4.025918 7.524140 8.421986 5.011461 2.995138 9.163108 4.043273 8.805838 2.485075 5.899197 7.470278 4.416980 8.971271 5.940717 2.559575 4.431921 9.639953 3.366335 2.785035 0.000000 2.362362 12.500274 6.515120 1.001631 2.987980 3.101671 8.358638 7.618871 6.204285 7.932757 9.767552 5.604858 6.590683 10.439019 8.473204 9.835185 5.691126 4.342396 8.978821 10.617188 3.660220 10.274857 4.468940 11.920386 8.233902 6.455061 10.536924 4.259232 8.876862 11.678357 11.113748 4.434835 12.413604 12.493301 11.931041 0.000000 0.5057855 0.0917240 0.0810808 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= 258 258 258 258 258 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 15576 NPrTT= 79144 LenC2= 12618 LenP2D= 39570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.19D-05 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 257 258 258 259 259 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1787.85488203071 -1787.42341691490 0.431465115808 -1787.81708013173 -0.393663216827 -1786.09581473129 1.721265400437 -1788.40559256651 -2.309777835220 -1788.39775376164 0.007838804865 -1788.45580830531 -0.058054543663 -1788.49081296064 -0.035004655337 -1788.49185132491 -0.001038364262 -1788.49214822910 -0.000296904190 -1788.49219981165 -0.000051582558 -1788.49220289496 -0.000003083310 -1788.49234493804 -0.000142043076 -1788.49234485068 0.000000087358 -1788.49234529489 -0.000000444212 -1788.49234570126 -0.000000406365 -1788.49234573618 -0.000000034918 -1788.49234573757 -0.000000001392 -1788.49234573783 -0.000000000263 -1788.49234573780 0.000000000035 -1788.49234573777 0.000000000028 -1788.49234574 21 1.784313321929e+03 -8.624952241597e+03 2.842428286299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189092. IVT= 257742 IEndB= 257742 NGot= 2818572288 MDV= 2044477077 LenX= 2044477077 LenY= 2044398236 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.48083097e+00 5.56743389e-01 5.02455475e-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 34 35 36 16 16 8 8 8 8 6 6 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 -0.071282866 0.006043868 0.025883384 -0.020936362 0.023315197 0.020771754 0.031354951 -0.065776187 0.004382875 0.020416195 0.014937267 0.083560558 0.036972341 -0.154699353 -0.056313851 0.071143323 0.132510817 -0.059918349 -0.000430467 -0.000280896 0.000518674 0.014571607 0.012075627 -0.000319629 -0.012545681 0.009128675 -0.000581046 0.012644414 -0.009147812 0.000636576 -0.004276794 -0.003399896 -0.000419200 -0.004640880 -0.005847206 -0.000801652 -0.019854695 0.038014656 -0.002381344 -0.019376413 0.027637693 -0.005859819 0.017601560 0.000088015 0.001331503 -0.000805400 0.002734436 -0.000835571 0.004002002 0.008974547 -0.000964199 0.003692990 -0.005599372 0.002699617 0.012388048 -0.003513275 0.000336870 -0.007449363 -0.022146314 0.001981962 -0.046873131 -0.001968832 0.005340375 -0.016012796 -0.000695912 -0.000142772 -0.007729122 0.019875039 0.000037110 0.003787743 -0.002158330 -0.027337476 0.006558632 0.002792116 -0.000233433 -0.004162496 0.003915837 -0.000289931 -0.004197296 0.003456314 -0.000119524 -0.001514881 -0.007693789 -0.001771662 0.008403241 -0.001682730 0.000233294 -0.005720690 0.006202451 -0.001066721 -0.003560952 -0.004535707 0.000063920 0.005950217 0.002701339 -0.001109931 -0.001447618 0.005146609 0.003453678 -0.001833797 -0.005992344 -0.000928405 0.004826093 -0.019002937 0.007101756 0.000338342 -0.005409612 0.003060610 0.154699353 0.027993132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1788.58179604188 -1788.58181816382 -0.000022121945 -1788.58181021177 0.000007952052 -1788.58181875132 -0.000008539549 -1788.58181898625 -0.000000234925 -1788.58181903000 -0.000000043749 -1788.58181904613 -0.000000016135 -1788.58181904684 -0.000000000713 -1788.58181904697 -0.000000000126 -1788.58181904701 -0.000000000043 -1788.58181904697 0.000000000042 -1788.58181905 11 1.781736485396e+03 -8.508257447108e+03 2.786217630187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189092. IVT= 257742 IEndB= 257742 NGot= 2818572288 MDV= 2044477077 LenX= 2044477077 LenY= 2044398236 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 0.74108 1.22732 0.97832 1.00450 1.16161 0.55209 1.79837 1.79665 1.79479 0.20895 0.20762 0.21030 0.71685 0.71133 0.65755 0.50606 0.25916 0.48030 0.74105 1.22735 0.97747 1.00916 1.07672 0.88443 1.80661 1.79666 1.79225 0.21044 0.21106 0.21256 0.79518 0.68073 0.61286 0.90143 0.59402 0.47847 1.13254 0.85914 0.97580 0.87150 1.29257 1.09667 0.97312 0.37463 0.24567 0.35468 1.13266 0.85919 0.96529 0.95930 1.07854 1.32284 0.93500 0.38051 0.56787 0.36528 1.13289 0.85884 0.98556 1.01232 1.22005 0.89427 1.13901 0.48667 0.31996 0.44380 1.13288 0.85885 0.98455 1.01061 1.17884 0.92786 1.14957 0.46702 0.33872 0.45276 1.17431 0.81365 0.74632 0.51368 0.91632 0.91999 0.77516 -0.09523 -0.02683 0.20763 1.17430 0.81374 0.74856 0.47141 0.90449 0.92593 0.78747 -0.22977 -0.20347 0.21659 1.17437 0.81369 0.75366 0.48507 0.91812 0.92455 0.75080 -0.14238 -0.18572 0.20558 1.17432 0.81370 0.74956 0.48677 0.91075 0.92256 0.78449 -0.09312 -0.27923 0.23587 1.17433 0.81375 0.74968 0.48784 0.91313 0.91827 0.77875 -0.29463 -0.05661 0.21314 1.17433 0.81367 0.74881 0.51970 0.91275 0.91226 0.78728 -0.06425 -0.24721 0.23507 1.17453 0.81361 0.78157 0.38702 0.92511 0.87363 0.69811 0.43245 0.15819 0.18629 1.17441 0.81382 0.75706 0.39657 0.90046 0.92008 0.75309 -0.16790 -0.17499 0.21839 1.17436 0.81394 0.75195 0.57412 0.93284 0.94050 0.74214 0.16761 0.11587 0.23512 1.17437 0.81398 0.75142 0.56737 0.91996 0.94053 0.75851 0.14080 0.14921 0.23600 1.17434 0.81397 0.75030 0.56126 0.91512 0.94331 0.76389 0.01631 0.16155 0.23797 1.17436 0.81384 0.75425 0.60443 0.91988 0.97483 0.72230 0.06402 0.17298 0.17824 1.17440 0.81392 0.75735 0.59057 0.92956 0.96333 0.71024 0.10999 0.17626 0.20126 1.17439 0.81394 0.75440 0.57494 0.94623 0.92356 0.73815 0.17652 0.04803 0.24765 1.17441 0.81383 0.74733 0.62256 0.77354 0.95620 0.85477 -0.06882 -0.04284 0.25328 1.17439 0.81408 0.75282 0.55173 0.92740 0.93906 0.74798 0.03417 0.08659 0.23676 1.17438 0.81397 0.75482 0.56533 0.93941 0.93492 0.73869 0.03691 0.09561 0.20707 1.17429 0.81416 0.70672 0.90706 0.87654 0.96684 0.80907 0.14540 0.36550 0.15782 0.51839 0.24872 0.51718 0.24292 0.51503 0.23991 0.49967 0.16826 0.50892 0.18932 0.51700 0.23117 0.51470 0.24036 0.50599 0.20273 0.51036 0.18905 0.51084 0.21268 0.49348 0.40298 0.47345 0.14235 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 36 S S O O O O C C 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 0.987154 -0.008445 -0.176323 -0.566488 -0.493360 -0.501671 0.055005 0.390751 0.302255 0.294340 0.302359 0.207590 -0.430501 0.409014 -0.448458 -0.452172 -0.338022 -0.379134 -0.426882 -0.397791 -0.084264 -0.264982 -0.261106 -0.923399 0.232886 0.239898 0.245057 0.332066 0.301760 0.251836 0.244941 0.291275 0.300591 0.276473 0.103548 0.384199 0.00000 -2.66839053e+00 9.63855611e-01 1.74535554e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7824 2.4499 0.0444 7.2114 -167.6458 -150.1617 -157.9937 10.1698 18.8503 -5.3882 -9.0454 8.4387 0.6067 10.1698 18.8503 -5.3882 -59.1168 8.1624 -34.9439 -51.5329 -79.5738 42.2360 24.2587 -20.7967 -22.3863 17.8877 -14314.6709 -2265.7352 -507.7276 342.5372 1173.9082 294.3678 -59.9244 146.0426 -42.3929 -2733.3158 -2282.4424 -522.8700 -174.6393 115.6079 70.8886 0 -1788.581819 3.934E-9 2.835E-5 -6.7250293,6.2739686,0.4510607,7.5609608,14.0147295,-4.0060225 C01 [X(C18H12O4S2)] -2.6683905 0.9638556 0.0174536 @ 0.000117004 0.000081744 -0.000127559 -0.000014562 -0.000002832 0.000012220 -0.000008836 0.000021795 -0.000008360 0.000019412 0.000019676 0.000068174 0.000001715 0.000005401 0.000004911 -0.000049537 -0.000089166 0.000061439 0.000011012 -0.000005633 0.000008952 -0.000020999 0.000002024 -0.000011385 0.000024155 -0.000005299 0.000002279 -0.000008895 -0.000007405 -0.000009280 -0.000010077 0.000009770 -0.000003303 -0.000013363 0.000017443 -0.000010443 0.000030999 -0.000039644 0.000029215 -0.000000307 -0.000045162 -0.000005115 0.000016820 -0.000004486 0.000005801 -0.000021935 0.000015820 -0.000004792 -0.000033723 0.000015623 -0.000000179 0.000014821 0.000000994 0.000017930 0.000026994 0.000007590 -0.000002307 -0.000006648 0.000045344 -0.000007334 -0.000093459 0.000025115 0.000000012 0.000009275 -0.000023895 0.000002623 0.000047001 -0.000027458 0.000014926 0.000019608 0.000007816 -0.000012203 -0.000001484 0.000000243 -0.000003026 0.000005211 0.000001619 -0.000000811 0.000001041 -0.000000443 -0.000005412 -0.000005236 -0.000004489 -0.000002650 -0.000004394 -0.000004307 0.000001272 -0.000002997 -0.000016325 -0.000002790 -0.000003248 -0.000004975 -0.000003402 -0.000010399 0.000013432 -0.000002168 -0.000006405 -0.000002888 -0.000010658 -0.000012700 -0.000008266 -0.000005422 0.000000147 -0.000005657 -0.000006785 -0.000016012 0.000006881 0.000015631 344.3201999999997 AuxInfo=1/0/N:22,20,19,16,23,15,17,18,24,14,21,11,9,8,10,12,7,13,3,4,5,6,2,1/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1,22.1/rA:36SSO1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s8;s7;s7;s9;s3s10s12;s11;s8;s14s15;s9;s12;s10;s11;s1s18;s19s20;s17s21;s2s14;s15;s17;s16;s18;s19;s20;s22;s23;s24;s24;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000153090 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H12O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.3201999999997 0 1 AuxInfo=1/0/N:22,20,19,16,23,15,17,18,24,14,21,11,9,8,10,12,7,13,3,4,5,6,2,1/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1,22.1/rA:36SSO1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s8;s7;s7;s9;s3s10s12;s11;s8;s14s15;s9;s12;s10;s11;s1s18;s19s20;s17s21;s2s14;s15;s17;s16;s18;s19;s20;s22;s23;s24;s24;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17373.inp" -scrdir="/scratch/" chk=000153090-Freq.chk nprocshared=8 mem=21GB #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 000153090 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 32 32 16 16 16 16 12 12 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 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 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 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| 0.000186 0.000044 0.049200 0.008287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.422256e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2151.7215122840 280 648 280 92 92 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 36 36 36 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 0 344.3201999999997 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3.857969 2.487217 0.000000 4.140198 7.638806 2.413056 4.670927 4.594141 5.238696 2.906778 2.518571 1.432309 2.540463 4.356897 0.000000 5.304362 7.290101 1.274421 5.722686 5.419376 6.557827 2.548895 2.949371 2.553402 1.488795 3.863396 1.492850 0.000000 9.052753 2.871348 6.193963 9.441674 9.746020 9.700007 2.505314 2.893919 4.372329 3.811179 1.446990 5.230760 5.053994 0.000000 7.020089 4.910735 5.631798 7.475487 7.947027 7.458876 2.446768 1.408651 2.526303 3.774503 2.838364 3.817292 4.357411 2.462432 0.000000 8.416386 3.693919 6.461441 8.834534 9.288788 8.872421 2.834979 2.467465 3.830870 4.274100 2.448983 4.985875 5.217656 1.402578 1.416841 0.000000 4.122032 7.701839 4.864189 4.723657 5.246946 4.486905 3.844472 2.542689 1.426711 4.344248 5.050586 2.451214 3.837761 5.274879 2.985539 4.402377 0.000000 2.822955 9.012995 2.811174 3.469571 3.201792 4.104502 4.324330 3.825560 2.480284 3.825791 5.774373 1.417819 2.487941 6.622390 5.005249 6.273429 2.833019 0.000000 7.791056 6.006404 2.835580 8.118881 7.826309 9.016915 2.472408 3.793803 4.324235 1.406461 2.855257 3.823498 2.486735 4.302230 4.919064 5.118248 5.750514 4.973078 0.000000 9.333132 3.806630 5.086055 9.673882 9.658480 10.319417 2.479767 3.804613 5.006516 2.830435 1.433356 5.194802 4.318542 2.515067 4.271235 3.774116 6.306326 6.572042 2.438853 0.000000 1.871302 9.600758 4.202011 2.761096 2.880206 2.851122 5.144928 4.288102 2.809883 4.949795 6.566142 2.409361 3.760366 7.181726 5.188675 6.570771 2.408932 1.391949 6.205667 7.546667 0.000000 9.070633 5.061905 4.252401 9.386192 9.186747 10.218481 2.860025 4.303225 5.197442 2.451893 2.471816 4.992348 3.799148 3.799066 5.121431 4.920684 6.600077 6.249183 1.416958 1.400157 7.401652 0.000000 2.814454 9.054119 5.082786 3.555652 4.103161 3.099973 4.997159 3.831572 2.470240 5.201373 6.306289 2.835968 4.328127 6.645384 4.388724 5.805539 1.403285 2.466024 6.572388 7.476243 1.408494 7.593751 0.000000 10.560075 1.920358 7.487064 10.923148 11.242175 11.186681 3.901289 4.400993 5.879387 5.069394 2.582215 6.713013 6.419164 1.507686 3.834052 2.516790 6.742241 8.113860 5.259499 2.995056 8.689046 4.395050 8.125584 0.000000 6.780469 5.675092 6.280837 7.255340 7.867688 6.998022 3.449853 2.178539 2.767384 4.678942 3.930885 4.188755 5.022412 3.429472 1.093349 2.155330 2.660963 5.163086 5.908876 5.364047 5.048280 6.196171 4.005539 4.672092 0.000000 4.958723 7.455110 5.845549 5.512175 6.190470 5.044727 4.216955 2.784929 2.193473 5.001894 5.203660 3.451280 4.738888 5.122093 2.671367 4.024837 1.092616 3.925339 6.392817 6.566029 3.392710 7.068194 2.144495 6.501674 1.980846 0.000000 9.131575 3.743369 7.536239 9.543081 10.100823 9.438230 3.930190 3.446749 4.696939 5.369423 3.444808 5.948321 6.283061 2.160225 2.171696 1.095421 5.028006 7.173716 6.190305 4.668451 7.327837 5.901748 6.414265 2.706760 2.458456 4.439270 0.000000 2.985158 9.680870 2.449908 3.541328 2.825020 4.477594 4.933891 4.687958 3.462159 4.138698 6.359364 2.170260 2.660384 7.356651 5.955730 7.155391 3.927921 1.095112 5.058044 6.966318 2.190557 6.428614 3.468004 8.815850 6.200450 5.020336 8.105799 0.000000 7.793416 7.013011 2.466922 8.089853 7.623899 9.133635 3.450035 4.656253 4.926829 2.149429 3.949690 4.130389 2.649142 5.396596 5.879541 6.179954 6.325175 5.047473 1.094690 3.439672 6.381614 2.196995 6.963097 6.332656 6.819703 7.084632 7.260252 4.892680 0.000000 10.399084 3.287429 6.153215 10.728764 10.745867 11.347156 3.474349 4.693863 5.988199 3.925087 2.191263 6.266640 5.412905 2.747312 4.922178 4.138431 7.231166 7.653608 3.425433 1.094785 8.596013 2.154991 8.454874 2.626109 5.992471 7.388229 4.852725 8.060932 4.339899 0.000000 9.970788 5.527008 4.901199 10.257229 9.978547 11.175635 3.954481 5.397681 6.262967 3.440586 3.461390 5.961184 4.666731 4.679964 6.189763 5.894990 7.674115 7.151129 2.180630 2.166835 8.361677 1.094462 8.630382 5.024204 7.271052 8.160705 6.826684 7.219209 2.535665 2.479307 0.000000 2.914678 9.790077 6.146780 3.641888 4.385468 2.620517 5.982755 4.727307 3.469708 6.274891 7.232570 3.929938 5.421684 7.432371 5.059165 6.458653 2.187143 3.446325 7.654543 8.459529 2.176659 8.645206 1.094313 8.876262 4.471543 2.491266 6.929640 4.361040 8.057323 9.406634 9.692801 0.000000 10.985815 2.412070 8.321924 11.412046 11.752281 11.469105 4.652692 4.887751 6.339166 5.923707 3.470061 7.322798 7.196242 2.162243 4.042734 2.635430 7.020441 8.688958 6.236938 4.037521 9.126985 5.433669 8.421347 1.100679 4.685465 6.621399 2.384962 9.467636 7.319565 3.669337 6.074831 9.072414 0.000000 11.060703 2.486822 7.582370 11.504573 11.608983 11.754647 4.221256 4.961468 6.418053 5.193047 2.809486 7.097853 6.617055 2.191029 4.597411 3.381471 7.395671 8.510041 5.133465 2.751156 9.199793 4.082755 8.749049 1.100084 5.501295 7.251235 3.666177 9.123119 6.153338 2.103537 4.537234 9.555196 1.783263 0.000000 10.983759 1.386021 7.382201 10.971337 11.620597 11.842025 4.373569 5.171310 6.507662 5.150537 3.186947 7.058934 6.507155 2.969171 4.998661 4.025917 7.524140 8.421986 5.011461 2.995138 9.163108 4.043273 8.805838 2.485074 5.899196 7.470278 4.416980 8.971271 5.940717 2.559575 4.431921 9.639953 3.366334 2.785034 0.000000 2.362362 12.500274 6.515120 1.001631 2.987980 3.101670 8.358639 7.618872 6.204286 7.932757 9.767553 5.604858 6.590683 10.439019 8.473205 9.835186 5.691126 4.342396 8.978821 10.617189 3.660220 10.274857 4.468941 11.920387 8.233903 6.455062 10.536924 4.259232 8.876862 11.678358 11.113748 4.434836 12.413605 12.493302 11.931042 0.000000 C18H12O4S2 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 0 344.3201999999997 AuxInfo=1/0/N:22,20,19,16,23,15,17,18,24,14,21,11,9,8,10,12,7,13,3,4,5,6,2,1/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1,22.1/rA:36SSO1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1;s1;;s7;s8;s7;s7;s9;s3s10s12;s11;s8;s14s15;s9;s12;s10;s11;s1s18;s19s20;s17s21;s2s14;s15;s17;s16;s18;s19;s20;s22;s23;s24;s24;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5057855 0.0917240 0.0810808 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= 15576 NPrTT= 79144 LenC2= 12618 LenP2D= 39570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.19D-05 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 257 258 258 258 258 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1787.90508756383 -1787.12215473720 0.782932826629 -1785.62649716350 1.495657573696 -1788.06338276692 -2.436885603413 -1788.00080954403 0.062573222882 -1788.51787391494 -0.517064370909 -1788.55973072593 -0.041856810989 -1788.57128855779 -0.011557831856 -1788.57828766987 -0.006999112079 -1788.58146565215 -0.003177982281 -1788.58162689500 -0.000161242855 -1788.58166488656 -0.000037991553 -1788.58167253009 -0.000007643537 -1788.58167330831 -0.000000778222 -1788.58184041036 -0.000167102042 -1788.58184070121 -0.000000290850 -1788.58184038702 0.000000314188 -1788.58184098031 -0.000000593290 -1788.58184100719 -0.000000026881 -1788.58184101078 -0.000000003589 -1788.58184101099 -0.000000000206 -1788.58184101101 -0.000000000030 -1788.58184101104 -0.000000000025 -1788.58184101103 0.000000000007 -1788.58184101 24 1.781736294962e+03 -8.508257015337e+03 2.786217367080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189548. IVT= 258198 IEndB= 258198 NGot= 2818572288 MDV= 2044476621 LenX= 2044476621 LenY= 2044397780 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= 39340 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784942311. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 1.76D+03 2.63D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 5.67D+02 4.72D+00. 108 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.77D+00 1.58D-01. 108 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 2.44D-03 9.36D-03. 99 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 8.06D-07 5.47D-05. 25 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 1.00D-10 8.37D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 2.42D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 559 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 458.946 -5.337 273.656 1.219 10.171 130.877 890.000 -63.147 742.867 9.416 40.126 265.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3206.800S Fri Sep 1 13:16:18 2017 -88.32498 -88.09910 -18.80641 -18.78901 -18.78851 -18.76404 -10.00363 -9.98017 -9.96574 -9.95956 -9.95759 -9.95599 -9.95530 -9.95514 -9.95482 -9.95187 -9.95108 -9.94850 -9.94611 -9.94488 -9.94461 -9.94027 -9.93986 -9.93880 -7.91548 -7.70069 -5.93506 -5.93417 -5.93261 -5.72406 -5.71963 -5.70890 -1.00781 -0.95870 -0.92198 -0.90468 -0.84472 -0.82731 -0.78862 -0.77888 -0.74074 -0.73253 -0.71825 -0.70837 -0.69260 -0.65878 -0.63308 -0.61900 -0.60298 -0.58522 -0.58097 -0.56007 -0.51955 -0.51457 -0.49092 -0.48545 -0.48123 -0.46912 -0.45662 -0.45067 -0.44017 -0.42419 -0.42045 -0.41564 -0.41080 -0.40769 -0.40388 -0.39359 -0.38807 -0.38036 -0.37550 -0.36983 -0.36744 -0.36546 -0.35781 -0.35175 -0.33414 -0.32788 -0.32226 -0.31873 -0.29249 -0.28984 -0.27937 -0.27064 -0.26729 -0.26329 -0.26171 -0.25807 -0.25029 -0.22862 -0.22162 -0.21712 -0.14399 -0.12537 -0.10470 -0.08562 -0.07390 -0.05792 -0.04709 -0.01654 -0.01274 -0.00558 0.00831 0.01213 0.03490 0.04639 0.06452 0.07107 0.07666 0.08389 0.09561 0.11066 0.11346 0.12319 0.12880 0.13419 0.14146 0.14798 0.15896 0.16155 0.16566 0.16967 0.18634 0.19365 0.20182 0.20898 0.21744 0.22493 0.22693 0.23653 0.23885 0.24534 0.25193 0.25532 0.26311 0.27278 0.27533 0.28160 0.28676 0.28934 0.29942 0.30567 0.30982 0.31946 0.32087 0.32404 0.32825 0.33289 0.33903 0.34270 0.34512 0.34996 0.35769 0.36083 0.36642 0.37543 0.37818 0.38169 0.38737 0.39030 0.39966 0.40920 0.41409 0.41424 0.42916 0.43320 0.44736 0.46013 0.46325 0.46780 0.47256 0.47935 0.49645 0.50265 0.50957 0.51611 0.52502 0.53714 0.54498 0.54554 0.54728 0.55400 0.56717 0.57067 0.58502 0.59035 0.59354 0.60643 0.60715 0.61656 0.62686 0.63157 0.63683 0.66107 0.66968 0.67860 0.68752 0.71755 0.72446 0.73715 0.74071 0.76868 0.77748 0.78372 0.78830 0.79558 0.80465 0.81783 0.84982 0.85351 0.86829 0.88821 0.90153 0.91948 0.92562 0.94148 0.95120 0.95961 0.96207 0.97539 0.97932 0.98988 0.99757 1.02910 1.05374 1.05845 1.06750 1.07927 1.11229 1.12220 1.13195 1.15136 1.16609 1.18507 1.20567 1.21339 1.24498 1.24866 1.28598 1.30397 1.32712 1.34810 1.38401 1.40975 1.44092 1.47767 1.59198 1.67928 5.00455 5.04553 5.07922 5.10149 5.12994 5.14006 7.31546 7.33498 22.21689 22.41217 22.46903 22.50430 22.54378 22.55984 22.58679 22.59731 22.60839 22.62459 22.66836 22.69644 22.70359 22.71270 22.73191 22.75272 22.76441 22.79018 41.34989 41.40750 41.44454 41.54292 191.54547 191.56760 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 36 S S O O O O C C 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 0.987155 -0.008438 -0.176327 -0.566487 -0.493348 -0.501668 0.054894 0.390750 0.302210 0.294345 0.302308 0.207474 -0.430509 0.409068 -0.448379 -0.452185 -0.338011 -0.379030 -0.426814 -0.397701 -0.084337 -0.265008 -0.261106 -0.923398 0.232892 0.239906 0.245059 0.332061 0.301742 0.251825 0.244947 0.291293 0.300597 0.276473 0.103550 0.384195 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 22 23 24 S S O O O O C C C C C C C C C C C C C C C C C C 0.987155 0.095112 -0.176327 -0.182291 -0.493348 -0.501668 0.054894 0.390750 0.302210 0.294345 0.302308 0.207474 -0.430509 0.409068 -0.215487 -0.207126 -0.098105 -0.046969 -0.125072 -0.145876 -0.084337 -0.020060 0.030187 -0.346328 0.00000 2.70173305e+00 -8.64726819e-01 -5.77900248e-02 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