Gaussian 09 GINC-KIMIK2153 CBGUSER 000153701 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 312.2551999999998 0 1 AuxInfo=1/0/N:22,21,23,16,17,15,19,20,14,12,9,13,10,18,11,8,7,6,5,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:41SOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s6;s7;s3s9;s5s6;s8s10;;s11;s13s14;s13;s13;s1;s16s18;s17s18;s2;s3;s1;s9;s12;s14;s15;s16;s17;s19;s20;s4;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1660.inp" -scrdir="/scratch/" chk=000153701.chk nprocshared=12 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 000153701 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 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 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 6 6 7 8 9 9 10 11 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 18 23 7 21 10 22 8 32 11 7 8 11 9 12 10 24 12 14 25 15 16 17 15 26 27 19 28 20 29 19 20 30 31 33 34 35 36 37 38 39 40 41 1.7818 1.8152 1.3631 1.4259 1.3612 1.4268 1.3631 0.9706 1.2261 1.3829 1.3828 1.4827 1.3949 1.3949 1.3948 1.0851 1.3949 1.4896 1.0872 1.4545 1.3949 1.3947 1.352 1.0839 1.0878 1.3948 1.0862 1.395 1.0875 1.3949 1.3949 1.0872 1.0871 1.0946 1.0939 1.0934 1.0953 1.0949 1.0954 1.0931 1.0934 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 18 7 10 8 7 7 8 2 2 6 4 4 6 7 7 10 3 3 9 5 5 6 8 8 10 15 15 16 11 11 15 13 13 14 13 13 19 13 13 20 1 1 19 16 16 18 17 17 18 2 2 2 33 33 34 3 3 3 36 36 37 1 1 1 39 39 40 1 2 3 4 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 21 22 32 8 11 11 6 9 9 6 12 12 10 24 24 9 12 12 6 14 14 10 25 25 16 17 17 15 26 26 14 27 27 19 28 28 20 29 29 19 20 20 18 30 30 18 31 31 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 101.7462 117.006 117.0701 110.6429 121.7405 119.0885 119.1711 121.8628 119.0113 119.126 121.8047 119.0561 119.1391 120.0003 116.6135 123.3862 119.9997 119.9938 120.0065 119.7186 122.6085 117.6578 119.9877 120.0558 119.9565 120.0029 119.9998 119.9973 120.3329 116.4846 123.1664 125.1996 115.3641 119.4301 120.0013 122.5758 117.4137 120.0085 121.0523 118.9391 119.9978 120.0001 120.0021 120.0007 118.7362 121.2629 119.9902 118.9626 121.0472 110.1784 111.3122 108.2183 109.8824 108.5759 108.602 111.5633 107.1552 111.5658 106.9483 112.3096 106.9379 110.7682 110.3548 109.0921 109.4563 108.4725 108.6457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 18 18 18 21 21 7 7 7 22 22 10 10 10 32 32 8 8 11 11 7 7 11 11 7 7 8 8 2 2 6 6 4 4 6 6 7 7 24 24 3 3 9 9 5 5 6 6 16 16 17 17 15 15 17 17 15 15 16 16 11 11 26 26 13 13 28 28 13 13 29 29 1 1 20 20 1 1 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 23 23 23 7 7 21 21 21 10 10 22 22 22 8 8 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 19 20 39 40 41 6 9 33 34 35 9 12 36 37 38 6 12 2 9 2 9 4 12 4 12 5 14 5 14 10 24 10 24 10 25 10 25 3 12 3 12 8 25 8 25 15 26 15 26 14 27 14 27 19 28 19 28 20 29 20 29 13 27 13 27 18 30 18 30 18 31 18 31 16 30 16 30 17 31 17 31 -60.0001 120.0057 65.9305 -55.4458 -174.7384 89.9959 -90.0016 66.7398 -55.4211 -174.6884 0.0155 179.9952 -63.2958 179.9583 63.2237 -2.4118 177.6002 -179.9906 0.0068 0.004 -179.9986 -179.9931 -0.0052 0.0123 -179.9997 -91.3723 90.0054 88.6224 -89.9999 179.991 -0.0964 -0.0065 179.9061 179.9915 -0.0009 0.0032 -179.9892 179.9844 0.0047 0.0779 -179.9018 -179.9827 0.0096 -0.003 179.9893 -0.0959 -178.685 178.4838 -0.1053 -20.0121 160.9071 159.9412 -19.1396 179.9379 -1.1982 -0.0154 178.8485 -179.9385 -0.0401 0.0148 179.9132 -179.1722 -0.1258 -0.6808 178.3655 0.0153 -179.8157 -178.9062 1.2627 -0.0142 179.9934 -179.9147 0.0929 179.9912 -0.1821 -0.0147 179.812 -179.9918 0.0005 0.0141 -179.9937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 246 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 12477 LenP2D= 38567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.63D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00454 0.00765 0.00836 0.01051 0.01314 0.01373 0.01578 0.01876 0.01888 0.01944 0.02036 0.02045 0.02075 0.02139 0.02153 0.02156 0.02157 0.02158 0.02159 0.02161 0.02162 0.02173 0.02185 0.02199 0.02208 0.02258 0.02420 0.02706 0.03374 0.04149 0.09659 0.09971 0.10143 0.10275 0.10644 0.10728 0.10869 0.12637 0.14817 0.15741 0.15942 0.15979 0.15999 0.16000 0.16000 0.16001 0.16003 0.16005 0.16010 0.16027 0.16103 0.16139 0.16198 0.16319 0.17640 0.20259 0.21791 0.21977 0.22109 0.22281 0.23131 0.23544 0.23802 0.24072 0.24369 0.24926 0.25044 0.25052 0.25183 0.25494 0.26737 0.27974 0.29855 0.30978 0.33046 0.33949 0.34136 0.34204 0.34262 0.34334 0.34349 0.34397 0.34424 0.34493 0.34565 0.35067 0.35107 0.35143 0.35152 0.35261 0.35393 0.35531 0.36042 0.36926 0.38155 0.38900 0.40063 0.41994 0.42233 0.42675 0.43223 0.45533 0.45917 0.46363 0.46469 0.46498 0.47189 0.47507 0.47879 0.50750 0.54233 0.54962 0.57413 0.64370 0.86275 1.16331 RFO step: Lambda=-1.38631827D-07. 1 2 3 0.00264042 0.00000222 0.00000000 0.00000100 0.00000003 0.00000003 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 R40 R41 R42 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 A66 A67 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 3.44963 3.54593 2.69094 2.79627 2.63724 2.77317 2.58722 1.99729 2.47966 2.71240 2.75881 2.78847 2.64876 2.66551 2.69289 2.06416 2.65769 2.77882 2.06300 2.76283 2.69538 2.69819 2.59785 2.06508 2.07844 2.65618 2.07024 2.65346 2.07223 2.68271 2.68528 2.06774 2.07039 2.09097 2.09096 2.08016 2.09082 2.07770 2.09151 2.08053 2.08056 2.08004 1.79478 1.98862 2.06079 1.85131 2.02583 2.20258 2.05354 2.12783 2.01661 2.13874 2.10743 2.05675 2.11890 2.08219 2.05926 2.14171 2.15848 2.01852 2.10596 2.07080 2.07789 2.13281 2.09163 2.08595 2.10561 2.15522 2.07770 2.05026 2.10625 2.03778 2.13885 2.21575 2.03718 2.03026 2.11861 2.09169 2.07286 2.12209 2.07861 2.08248 2.16754 2.03448 2.08117 2.09886 2.07721 2.10711 2.09538 2.09366 2.09415 1.92391 1.94102 1.84385 1.91503 1.92064 1.91840 1.94071 1.83172 1.94173 1.91680 1.91667 1.91455 1.93219 1.93387 1.83609 1.93735 1.91077 1.91080 0.01889 -3.12215 1.06724 -1.09009 3.12972 1.39090 -1.75211 1.01222 -1.11583 3.08659 -0.03502 3.12911 -1.03823 -3.10971 1.10415 -0.02550 3.13100 -3.07074 0.07237 0.12587 -3.01420 3.07939 -0.07765 -0.11233 3.01383 -2.99909 0.20536 0.19830 -2.88044 3.12685 -0.00636 -0.01617 3.13380 -3.12965 0.01204 0.02695 -3.11454 3.12570 -0.03951 -0.02469 3.09328 -3.12972 0.01176 0.03368 -3.10802 0.10395 -3.01175 -3.10074 0.06674 0.03746 -3.10257 -3.10857 0.03458 3.13985 0.00574 0.00263 -3.13148 -3.14071 -0.00014 -0.00329 3.13728 -3.10751 0.03253 0.00666 -3.13649 -0.00015 -3.13865 3.13403 -0.00447 0.00147 3.14052 -3.13911 -0.00006 3.14039 -0.00435 -0.00176 3.13669 -3.14100 0.00314 0.00111 -3.13794 0.00002 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00015 -0.00004 0.00000 -0.00005 0.00002 -0.00001 -0.00003 -0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00006 -0.00003 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00002 0.00002 -0.00003 -0.00005 0.00008 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00021 -0.00007 0.00002 0.00005 0.00003 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00007 0.00005 0.00003 -0.00007 0.00004 0.00002 -0.00009 0.00007 -0.00004 0.00002 0.00001 -0.00006 0.00005 0.00001 0.00012 -0.00012 0.00014 -0.00012 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00008 0.00004 0.00005 -0.00005 0.00001 0.00002 -0.00006 0.00003 -0.00086 -0.00054 -0.00107 -0.00109 -0.00111 0.00194 0.00208 -0.00193 -0.00178 -0.00182 0.00034 0.00022 -0.00026 -0.00028 -0.00034 0.00027 0.00049 -0.00018 -0.00032 -0.00046 -0.00061 0.00029 0.00006 0.00056 0.00033 -0.00098 -0.00144 -0.00127 -0.00172 0.00015 -0.00021 0.00029 -0.00007 0.00000 -0.00015 0.00022 0.00007 -0.00013 0.00000 0.00026 0.00038 -0.00013 0.00001 -0.00025 -0.00010 0.00093 0.00055 0.00139 0.00101 0.00145 0.00130 0.00149 0.00133 0.00023 0.00046 0.00020 0.00043 -0.00032 -0.00015 -0.00029 -0.00012 -0.00022 -0.00006 0.00019 0.00034 0.00008 0.00029 -0.00015 0.00007 0.00009 0.00013 -0.00007 -0.00003 0.00005 -0.00017 -0.00028 -0.00050 -0.00011 -0.00015 0.00020 0.00016 3.44972 3.54582 2.69096 2.79611 2.63725 2.77312 2.58735 1.99696 2.47957 2.71238 2.75881 2.78863 2.64873 2.66540 2.69279 2.06415 2.65766 2.77870 2.06298 2.76269 2.69539 2.69819 2.59790 2.06502 2.07843 2.65613 2.07023 2.65343 2.07223 2.68271 2.68524 2.06770 2.07037 2.09097 2.09099 2.08014 2.09083 2.07766 2.09152 2.08052 2.08052 2.08002 1.79499 1.98845 2.06075 1.85118 2.02564 2.20274 2.05357 2.12776 2.01661 2.13882 2.10745 2.05656 2.11908 2.08220 2.05930 2.14165 2.15843 2.01858 2.10596 2.07078 2.07773 2.13302 2.09156 2.08597 2.10566 2.15524 2.07769 2.05024 2.10623 2.03782 2.13884 2.21579 2.03715 2.03025 2.11862 2.09163 2.07291 2.12213 2.07854 2.08252 2.16756 2.03438 2.08124 2.09882 2.07724 2.10712 2.09532 2.09370 2.09416 1.92403 1.94091 1.84398 1.91492 1.92062 1.91841 1.94072 1.83172 1.94174 1.91681 1.91659 1.91459 1.93224 1.93382 1.83610 1.93736 1.91071 1.91083 0.01804 -3.12269 1.06617 -1.09118 3.12862 1.39284 -1.75004 1.01029 -1.11761 3.08478 -0.03468 3.12933 -1.03849 -3.10999 1.10381 -0.02523 3.13148 -3.07091 0.07205 0.12541 -3.01481 3.07968 -0.07758 -0.11177 3.01415 -3.00007 0.20392 0.19703 -2.88216 3.12700 -0.00658 -0.01589 3.13373 -3.12966 0.01189 0.02717 -3.11447 3.12557 -0.03951 -0.02444 3.09366 -3.12986 0.01178 0.03342 -3.10813 0.10488 -3.01121 -3.09935 0.06775 0.03892 -3.10127 -3.10708 0.03591 3.14008 0.00620 0.00283 -3.13105 -3.14103 -0.00029 -0.00358 3.13716 -3.10773 0.03246 0.00685 -3.13615 -0.00007 -3.13836 3.13389 -0.00440 0.00156 3.14065 -3.13918 -0.00009 3.14044 -0.00452 -0.00204 3.13619 -3.14111 0.00299 0.00131 -3.13778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000019 0.009595 0.002641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.393424e-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 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 6 6 7 8 9 9 10 11 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 18 23 7 21 10 22 8 32 11 7 8 11 9 12 10 24 12 14 25 15 16 17 15 26 27 19 28 20 29 19 20 30 31 33 34 35 36 37 38 39 40 41 1.8255 1.8764 1.424 1.4797 1.3956 1.4675 1.3691 1.0569 1.3122 1.4353 1.4599 1.4756 1.4017 1.4105 1.425 1.0923 1.4064 1.4705 1.0917 1.462 1.4263 1.4278 1.3747 1.0928 1.0999 1.4056 1.0955 1.4042 1.0966 1.4196 1.421 1.0942 1.0956 1.1065 1.1065 1.1008 1.1064 1.0995 1.1068 1.101 1.101 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 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 A66 A67 18 7 10 8 7 7 8 2 2 6 4 4 6 7 7 10 3 3 9 5 5 6 8 8 10 15 15 16 11 11 15 13 13 14 13 13 19 13 13 20 1 1 19 16 16 18 17 17 18 2 2 2 33 33 34 3 3 3 36 36 37 1 1 1 39 39 40 1 2 3 4 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 21 22 32 8 11 11 6 9 9 6 12 12 10 24 24 9 12 12 6 14 14 10 25 25 16 17 17 15 26 26 14 27 27 19 28 28 20 29 29 19 20 20 18 30 30 18 31 31 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 102.8332 113.9393 118.0747 106.0725 116.0715 126.1984 117.6591 121.9159 115.5435 122.5405 120.7468 117.8434 121.4042 119.3005 117.9867 122.711 123.6717 115.6528 120.6628 118.6483 119.0544 122.2011 119.8415 119.5161 120.6424 123.4848 119.0436 117.4712 120.6791 116.7563 122.5471 126.9533 116.7215 116.3252 121.3874 119.8453 118.7659 121.5869 119.0955 119.3175 124.1909 116.5669 119.2422 120.2558 119.0156 120.7283 120.0562 119.9576 119.9861 110.2317 111.2125 105.6446 109.7233 110.0448 109.916 111.1945 104.9498 111.253 109.8247 109.817 109.6954 110.7064 110.8025 105.2 111.0018 109.4793 109.4807 -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 = 0.0001|-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|-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 23 23 18 18 18 21 21 7 7 7 22 22 10 10 10 32 32 8 8 11 11 7 7 11 11 7 7 8 8 2 2 6 6 4 4 6 6 7 7 24 24 3 3 9 9 5 5 6 6 16 16 17 17 15 15 17 17 15 15 16 16 11 11 26 26 13 13 28 28 13 13 29 29 1 1 20 20 1 1 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 23 23 23 7 7 21 21 21 10 10 22 22 22 8 8 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 19 20 39 40 41 6 9 33 34 35 9 12 36 37 38 6 12 2 9 2 9 4 12 4 12 5 14 5 14 10 24 10 24 10 25 10 25 3 12 3 12 8 25 8 25 15 26 15 26 14 27 14 27 19 28 19 28 20 29 20 29 13 27 13 27 18 30 18 30 18 31 18 31 16 30 16 30 17 31 17 1.0826 -178.8862 61.1481 -62.4575 179.3199 79.6924 -100.3888 57.996 -63.9322 176.8487 -2.0065 179.2849 -59.486 -178.1732 63.2632 -1.4609 179.3929 -175.9402 4.1467 7.212 -172.7011 176.4358 -4.4488 -6.4359 172.6795 -171.8351 11.7663 11.3618 -165.0369 179.155 -0.3646 -0.9267 179.5537 -179.3159 0.69 1.5438 -178.4502 179.0894 -2.264 -1.4148 177.2318 -179.32 0.6739 1.9295 -178.0766 5.956 -172.5608 -177.6595 3.8237 2.1465 -177.7643 -178.1078 1.9814 179.8999 0.3289 0.1505 -179.4205 -179.9496 -0.0078 -0.1887 179.7532 -178.0474 1.8637 0.3814 -179.7075 -0.0087 -179.8315 179.5668 -0.256 0.0842 179.9384 -179.8575 -0.0033 179.9311 -0.2491 -0.1008 179.7189 -179.966 0.1798 0.0636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 312.2551999999998 AuxInfo=1/0/N:22,21,23,16,17,15,19,20,14,12,9,13,10,18,11,8,7,6,5,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:41SOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s6;s7;s3s9;s5s6;s8s10;;s11;s13s14;s13;s13;s1;s16s18;s17s18;s2;s3;s1;s9;s12;s14;s15;s16;s17;s19;s20;s4;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.695275 0.000000 12.662897 4.763355 0.000000 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7.120778 10.915557 3.460456 5.944263 4.660033 3.917727 2.169889 2.185350 3.445639 1.095606 8.205936 13.197019 4.613735 10.801022 11.758167 6.301299 4.739241 5.013115 2.488200 4.360905 0.000000 10.390130 4.850986 5.590928 1.056918 1.485822 2.420086 3.838874 1.947495 4.630635 4.384912 2.225422 3.241143 5.718730 3.628185 4.263486 6.616145 6.524497 8.573791 7.990159 7.913592 5.325043 6.838489 11.092789 5.696361 3.622805 4.394979 3.886593 6.401032 6.216205 8.726062 8.612776 0.000000 9.728074 2.132213 5.268553 5.730234 5.325966 3.629077 2.700741 4.633583 3.158058 4.307553 4.250701 4.919520 6.087983 4.288556 5.369517 5.942977 7.339858 8.153482 7.054268 8.269989 1.106496 5.340302 9.657769 3.088675 5.912356 3.805804 5.994496 5.188152 7.736091 7.226763 9.247642 5.693135 0.000000 8.377946 2.144465 6.140918 5.114402 4.016141 3.052675 2.760297 4.299058 3.859976 4.908935 3.028222 5.082571 4.473669 2.836751 3.712850 4.584433 5.643920 6.718581 5.776555 6.652009 1.106486 6.532345 8.583476 4.177616 6.089855 2.635527 4.286252 4.053678 5.968338 6.169907 7.586246 4.757944 1.809699 0.000000 8.080714 2.068765 6.547746 6.533188 5.503835 4.185449 3.333996 5.508119 4.152340 5.483043 4.330237 6.044473 4.926751 3.744874 4.602452 4.486913 6.184741 6.602011 5.442304 6.914954 1.100776 6.553024 7.894985 4.015346 7.112819 3.020771 5.448609 3.709576 6.779825 5.512180 7.928487 6.267451 1.808589 1.807157 0.000000 13.176961 4.827312 2.133480 6.349332 7.515870 5.183600 4.181610 5.103520 2.853156 2.768126 6.569018 4.076980 9.408866 7.134102 8.500299 9.158880 10.802313 11.590322 10.312646 11.802208 5.773716 1.106415 12.829578 2.397399 4.541299 6.572470 9.073441 8.172826 11.185094 10.306049 12.847604 7.024095 5.419747 6.546638 6.361581 0.000000 14.771551 6.186507 2.048135 6.797350 8.385496 6.145447 5.344376 5.708460 3.949749 3.325267 7.610367 4.419090 10.805099 8.401655 9.768386 10.686598 12.164455 13.134712 11.897755 13.246217 6.925823 1.099471 14.503636 3.691815 4.512222 7.977146 10.214424 9.741733 12.445194 11.953446 14.265108 7.634443 6.370943 7.596554 7.628834 1.805023 0.000000 13.553860 4.857237 2.134485 6.380818 7.588088 5.249297 4.226537 5.143325 2.879474 2.795609 6.681044 4.102217 9.676603 7.339704 8.704929 9.507158 11.045821 11.938174 10.694037 12.087743 5.369379 1.106781 13.275572 2.386832 4.551616 6.848166 9.219527 8.556933 11.375083 10.736490 13.115292 7.061521 4.703048 6.101508 6.033526 1.810915 1.803891 0.000000 2.488774 8.365470 12.894970 11.540576 9.488887 9.661806 9.470556 11.016624 10.546730 11.740083 8.799434 11.959201 5.404312 7.346400 6.766109 4.330286 5.416873 3.097516 3.024225 4.450627 8.538947 12.971735 1.100967 10.540150 12.959573 6.921695 7.559179 4.740032 6.439719 2.376857 4.953755 10.834825 9.558538 8.546534 7.815804 12.296640 14.010863 12.877196 0.000000 2.490087 8.167835 12.935263 11.657487 9.551363 9.662734 9.394218 11.084798 10.491543 11.764129 8.820350 12.034956 5.423023 7.353875 6.786404 4.342049 5.440171 3.110858 3.031270 4.472086 8.030281 12.965582 1.100983 10.429590 13.076034 6.912777 7.591484 4.750096 6.466475 2.371819 4.977526 10.936206 8.980433 8.004667 7.191524 12.383298 14.032193 12.719459 1.814704 0.000000 2.411552 9.740602 14.421517 12.935692 10.765517 11.073185 10.900594 12.453943 12.015272 13.241367 10.142017 13.446180 6.533770 8.676122 7.967982 5.599163 6.274918 3.832029 4.198775 5.071100 9.707654 14.488311 1.100711 11.993152 14.458351 8.320125 8.671836 6.135270 7.217645 3.687635 5.278568 12.172239 10.691752 9.642197 8.914942 13.856704 15.543953 14.312969 1.797752 1.797781 0.000000 0.5615844 0.0779659 0.0702913 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= 257 257 257 257 257 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 12439 LenP2D= 38334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.12D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 252 252 252 252 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1393.84023813613 -1393.91094554374 -0.070707407615 -1394.11801909553 -0.207073551792 -1391.51471157592 2.603307519617 -1393.92858727267 -2.413875696752 -1394.20817908202 -0.279591809354 -1394.22456535590 -0.016386273881 -1394.22854953483 -0.003984178929 -1394.22882490044 -0.000275365613 -1394.22883707648 -0.000012176039 -1394.22884016400 -0.000003087512 -1394.22900514824 -0.000164984247 -1394.22900536003 -0.000000211785 -1394.22900534419 0.000000015840 -1394.22900559267 -0.000000248486 -1394.22900561341 -0.000000020731 -1394.22900561437 -0.000000000965 -1394.22900561452 -0.000000000152 -1394.22900561452 -0.000000000001 -1394.22900561 19 1.390152345722e+03 -7.043148587128e+03 2.372821784849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720368742. IVT= 248792 IEndB= 248792 NGot= 2818572288 MDV= 2108601847 LenX= 2108601847 LenY= 2108526330 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.16437902e-01 -1.14210599e+00 1.25284840e+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 36 37 38 39 40 41 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 1 1 1 1 1 1 0.025896072 0.011555470 -0.026831839 0.030389823 -0.021645568 0.012134379 -0.018332393 0.001887884 -0.028900844 -0.002357159 0.009744316 -0.026116318 0.000521973 0.062828526 0.032103993 0.025427408 0.003293500 0.012575739 -0.025716413 -0.003100488 -0.019664124 -0.022816024 -0.016007448 -0.001156095 0.003157038 -0.006580458 0.018481146 0.011958729 0.000846469 0.012426837 0.016639228 -0.045710204 -0.019702241 -0.008731105 0.004733885 -0.021225716 -0.024482599 0.005961737 0.004855896 -0.020892102 0.003449147 0.001676397 0.014286711 0.003745563 0.000122539 0.007755529 -0.020731426 -0.004832626 0.010376271 0.009183061 0.000819594 0.002125778 -0.003240829 0.003349559 -0.011385028 -0.009250660 0.000295227 0.005105938 0.014045436 -0.001015020 -0.004675291 0.010196945 0.015451351 -0.016247257 -0.011931965 0.000203654 -0.002699309 -0.013692092 0.016488491 -0.002541794 -0.003329970 0.001983860 -0.001724102 0.000948080 -0.003814517 0.000399548 -0.006902111 -0.003421382 -0.005511090 0.008009896 0.002237707 -0.006702023 -0.000094913 0.001310505 -0.002774253 0.005243251 0.001651253 0.002967918 -0.005057238 -0.001714153 0.006099500 0.000484042 -0.000098091 0.014654437 0.010812501 0.003957497 -0.009787321 0.000993697 0.002544339 0.000056620 0.008920429 -0.001729883 0.004024200 -0.003461912 0.002786727 0.005714138 -0.004060610 0.005917716 -0.003395327 0.000516407 -0.005601226 0.001566202 0.001642477 0.008868450 -0.003115862 -0.005344990 0.001249868 -0.000449352 0.001572924 0.005314769 0.005212741 -0.000472762 -0.002983417 0.062828526 0.013260994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1394.28802531403 -1394.28804124405 -0.000015930022 -1394.28804087828 0.000000365766 -1394.28804136503 -0.000000486750 -1394.28804138524 -0.000000020209 -1394.28804139026 -0.000000005017 -1394.28804139053 -0.000000000275 -1394.28804139047 0.000000000064 -1394.28804139058 -0.000000000110 -1394.28804139 9 1.388412390523e+03 -6.992919703113e+03 2.348827413864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720368742. IVT= 248792 IEndB= 248792 NGot= 2818572288 MDV= 2108601847 LenX= 2108601847 LenY= 2108526330 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 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 V V V V V V V V V V V V V V V V V V V -88.106586 -18.804763 -18.789233 -18.761588 -18.751389 -9.988710 -9.980379 -9.977952 -9.975290 -9.959126 -9.956517 -9.952940 -9.938418 -9.928272 -9.925099 -9.923446 -9.922618 -9.922442 -9.921989 -9.921934 -9.910731 -9.905052 -9.898529 -7.707670 -5.731050 -5.725603 -5.717004 -0.981144 -0.965792 -0.961873 -0.926314 -0.802729 -0.779752 -0.753522 -0.722383 -0.706030 -0.694056 -0.687073 -0.673833 -0.652642 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5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74105 1.22733 0.97801 1.00764 1.08255 0.85508 1.79383 1.79146 1.80985 0.21172 0.21174 0.20943 0.63980 0.61390 0.84157 0.47317 0.38101 0.90669 1.13233 0.85943 0.93932 0.92046 1.20112 1.21906 1.00632 0.38625 0.43183 0.22200 1.13234 0.85935 0.94701 0.90035 1.09818 1.07091 1.25906 0.30513 0.24315 0.43601 1.13231 0.85941 0.94783 0.90134 1.19713 1.04897 1.20610 0.35907 0.28555 0.46241 1.13245 0.85929 0.95647 0.90272 1.30271 1.03091 1.05627 0.47887 0.25286 0.39514 1.17421 0.81387 0.73571 0.49581 0.89249 0.88715 0.86553 -0.03203 -0.03304 0.17685 1.17447 0.81374 0.76542 0.39908 0.83941 0.86258 0.81160 0.00493 -0.02434 0.11642 1.17449 0.81384 0.77349 0.35073 0.94140 0.79357 0.78104 -0.01005 0.04648 0.15187 1.17424 0.81402 0.73856 0.56196 0.88919 0.91495 0.86029 0.10723 0.21966 0.24952 1.17450 0.81396 0.78002 0.30939 0.78475 0.89897 0.83642 -0.01208 -0.08110 0.10081 1.17458 0.81370 0.78173 0.38473 0.94318 0.81679 0.72059 0.00917 0.03459 0.16942 1.17424 0.81408 0.74068 0.57719 0.91988 0.88618 0.85739 0.18979 0.15609 0.22529 1.17435 0.81394 0.75574 0.42231 0.91357 0.90636 0.78877 -0.13738 -0.31706 0.18837 1.17433 0.81387 0.75017 0.55467 0.90117 0.94123 0.78996 0.00400 0.13168 0.24709 1.17444 0.81386 0.75911 0.58404 0.92417 0.94838 0.71552 -0.00110 0.17449 0.21084 1.17438 0.81394 0.75106 0.58193 0.93363 0.91812 0.75594 0.14285 0.10841 0.22577 1.17441 0.81400 0.75541 0.55484 0.91736 0.93076 0.75453 0.05914 0.18457 0.23930 1.17446 0.81396 0.74588 0.66688 0.85340 0.92120 0.78645 -0.01987 0.03618 0.24906 1.17435 0.81401 0.74785 0.54450 0.90368 0.93111 0.78913 -0.15339 0.16478 0.24763 1.17436 0.81407 0.74993 0.54532 0.93796 0.89970 0.78236 0.11232 0.00751 0.21520 1.17439 0.81431 0.74735 0.69160 0.96417 0.94398 0.71396 0.20457 0.19083 0.07681 1.17435 0.81432 0.74915 0.68929 0.97031 0.73969 0.92541 0.22282 0.08164 0.16822 1.17426 0.81437 0.72433 0.81856 0.95629 0.79287 0.94947 0.25077 0.14165 0.24117 0.51039 0.22517 0.50603 0.21413 0.51020 0.20270 0.50942 0.21574 0.51632 0.24552 0.51460 0.24394 0.51674 0.24352 0.51378 0.24095 0.43202 0.18482 0.51268 0.25960 0.51151 0.24970 0.51367 0.25360 0.51145 0.26037 0.51252 0.23732 0.51194 0.26554 0.50657 0.22420 0.50685 0.22616 0.50512 0.22858 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 37 38 39 40 41 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 H H H H H H 0.224160 -0.318122 -0.251483 -0.400128 -0.367686 0.023465 0.236696 0.183155 -0.529622 0.394369 0.151509 -0.540804 0.491030 -0.308164 -0.303749 -0.406029 -0.384313 -0.227625 -0.163654 -0.238736 -0.521955 -0.535194 -0.863736 0.264438 0.279840 0.287106 0.274843 0.238157 0.241462 0.239736 0.245272 0.383153 0.227728 0.238785 0.232731 0.228181 0.250155 0.222524 0.269231 0.266984 0.266291 0.00000 8.81634904e-01 -2.38225669e+00 1.71115710e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2409 -6.0551 4.3493 7.7848 -125.4923 -134.9502 -144.0266 9.8890 -7.6392 -1.7354 9.3307 -0.1272 -9.2036 9.8890 -7.6392 -1.7354 -129.9969 -55.9113 -4.0596 5.0024 -186.6067 55.8167 -53.8717 -17.6956 11.3872 -28.2555 -15715.5639 -1909.0507 -793.6125 260.3471 -700.2394 293.7023 353.5006 -725.2400 333.1032 -2445.5572 -3002.0700 -473.6727 -58.1399 -223.6884 56.3036 0 -1394.2880414 5.713E-9 2.819E-5 6.9371596,-0.0945436,-6.8426161,7.3522136,-5.6795778,-1.2902567 C01 [X(C18H18O4S1)] 0.8816349 -2.3822567 1.7111571 @ 0.000014164 -0.000006226 -0.000003764 0.000033169 0.000017652 0.000009110 -0.000015013 -0.000004316 -0.000010586 0.000114408 0.000067992 0.000005397 0.000007959 -0.000043778 0.000011592 -0.000045233 0.000028809 -0.000015341 -0.000039328 0.000001731 -0.000023319 0.000036056 -0.000051801 0.000094466 -0.000023913 0.000010328 0.000010759 0.000061600 0.000013429 0.000021498 0.000016028 -0.000001461 -0.000008159 0.000008652 0.000030463 -0.000034127 -0.000001239 0.000029677 -0.000014722 0.000003588 0.000035585 -0.000022417 0.000018049 -0.000025641 0.000030045 0.000001737 0.000005370 0.000000899 -0.000017610 -0.000014088 -0.000002547 -0.000066911 0.000052303 0.000001376 0.000016866 -0.000026404 0.000012424 0.000046934 -0.000031507 -0.000001604 -0.000022993 -0.000036103 -0.000035134 0.000024952 -0.000007059 0.000021780 0.000001977 -0.000051283 -0.000014961 -0.000019415 -0.000003292 -0.000005957 0.000000911 -0.000009446 0.000006465 0.000009345 0.000008775 0.000005649 -0.000000086 0.000000711 0.000002524 -0.000008538 0.000007015 -0.000003150 -0.000006494 -0.000001494 0.000000307 0.000004704 0.000007230 -0.000016680 -0.000011553 -0.000001712 0.000010552 -0.000138494 -0.000059436 -0.000023597 0.000003130 0.000005647 0.000001629 0.000004834 -0.000004822 -0.000003223 -0.000005975 0.000004020 0.000007406 -0.000007113 0.000008518 -0.000005817 0.000000880 0.000006197 -0.000003548 -0.000001283 0.000006712 -0.000008139 -0.000003600 0.000012554 -0.000000060 0.000014372 0.000011327 -0.000003489 -0.000009527 0.000007826 0.000006464 312.2551999999998 AuxInfo=1/0/N:22,21,23,16,17,15,19,20,14,12,9,13,10,18,11,8,7,6,5,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:41SOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s6;s7;s3s9;s5s6;s8s10;;s11;s13s14;s13;s13;s1;s16s18;s17s18;s2;s3;s1;s9;s12;s14;s15;s16;s17;s19;s20;s4;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000153701 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H18O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2551999999998 0 1 AuxInfo=1/0/N:22,21,23,16,17,15,19,20,14,12,9,13,10,18,11,8,7,6,5,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:41SOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s6;s7;s3s9;s5s6;s8s10;;s11;s13s14;s13;s13;s1;s16s18;s17s18;s2;s3;s1;s9;s12;s14;s15;s16;s17;s19;s20;s4;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10183.inp" -scrdir="/scratch/" chk=000153701-Freq.chk nprocshared=12 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 000153701 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 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 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000045 0.068122 0.021108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.588835e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1861.3918338217 274 636 274 87 87 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 41 41 41 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 0 0 0 0 0 312.2551999999998 AuxInfo=1/0/N:22,21,23,16,17,15,19,20,14,12,9,13,10,18,11,8,7,6,5,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:41SOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s6;s7;s3s9;s5s6;s8s10;;s11;s13s14;s13;s13;s1;s16s18;s17s18;s2;s3;s1;s9;s12;s14;s15;s16;s17;s19;s20;s4;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.751749 0.000000 13.400095 4.876972 0.000000 11.250280 4.948765 4.751355 0.000000 8.933899 4.354503 6.400555 2.461989 0.000000 9.648190 2.499813 4.264771 2.459559 2.399123 0.000000 9.748318 1.423986 3.742145 3.723279 3.744975 1.435341 0.000000 10.960988 3.788194 3.676269 1.369099 2.796446 1.459898 2.456292 0.000000 11.006618 2.390334 2.486661 4.203572 4.885447 2.487815 1.401665 2.835306 0.000000 12.115986 3.707925 1.395567 3.669945 5.061695 2.871371 2.439332 2.437569 1.425015 0.000000 8.517838 3.063399 5.729175 2.851212 1.312182 1.475592 2.596009 2.511711 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11.938174 10.694037 12.087743 5.369379 1.106781 13.275572 2.386832 4.551615 6.848165 9.219527 8.556933 11.375083 10.736490 13.115291 7.061521 4.703047 6.101508 6.033525 1.810915 1.803891 0.000000 2.488773 8.365469 12.894971 11.540576 9.488888 9.661806 9.470556 11.016624 10.546730 11.740083 8.799434 11.959201 5.404312 7.346400 6.766109 4.330285 5.416872 3.097515 3.024225 4.450627 8.538947 12.971735 1.100967 10.540151 12.959573 6.921695 7.559179 4.740032 6.439719 2.376857 4.953755 10.834826 9.558538 8.546534 7.815804 12.296640 14.010864 12.877196 0.000000 2.490088 8.167834 12.935263 11.657486 9.551363 9.662733 9.394217 11.084798 10.491543 11.764129 8.820350 12.034956 5.423023 7.353875 6.786404 4.342048 5.440171 3.110858 3.031270 4.472086 8.030280 12.965582 1.100982 10.429589 13.076034 6.912776 7.591483 4.750096 6.466475 2.371819 4.977527 10.936206 8.980433 8.004666 7.191524 12.383298 14.032193 12.719458 1.814703 0.000000 2.411552 9.740602 14.421517 12.935691 10.765518 11.073185 10.900594 12.453943 12.015272 13.241366 10.142017 13.446180 6.533770 8.676122 7.967982 5.599162 6.274918 3.832030 4.198775 5.071101 9.707654 14.488311 1.100711 11.993152 14.458352 8.320125 8.671835 6.135270 7.217645 3.687635 5.278569 12.172239 10.691752 9.642196 8.914942 13.856703 15.543953 14.312969 1.797752 1.797781 0.000000 C18H18O4S 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 0 0 0 0 0 312.2551999999998 AuxInfo=1/0/N:22,21,23,16,17,15,19,20,14,12,9,13,10,18,11,8,7,6,5,4,3,2,1/E:(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:41SOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s4s6;s7;s3s9;s5s6;s8s10;;s11;s13s14;s13;s13;s1;s16s18;s17s18;s2;s3;s1;s9;s12;s14;s15;s16;s17;s19;s20;s4;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5615844 0.0779659 0.0702913 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= 15931 NPrTT= 80736 LenC2= 12439 LenP2D= 38334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.12D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 252 252 252 252 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1393.88053717237 -1393.87171022024 0.008826952127 -1394.11488465794 -0.243174437700 -1391.12568138787 2.989203270069 -1393.96251960231 -2.836838214434 -1394.26566393146 -0.303144329157 -1394.28011259616 -0.014448664698 -1394.28733387977 -0.007221283612 -1394.28801010565 -0.000676225881 -1394.28803308551 -0.000022979859 -1394.28803497994 -0.000001894425 -1394.28801974184 0.000015238099 -1394.28801985709 -0.000000115252 -1394.28801989647 -0.000000039382 -1394.28802014415 -0.000000247678 -1394.28802015831 -0.000000014161 -1394.28802015865 -0.000000000341 -1394.28802015867 -0.000000000021 -1394.28802015868 -0.000000000009 -1394.28802016 19 1.388412505821e+03 -6.992919808384e+03 2.348827448583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720369194. IVT= 249244 IEndB= 249244 NGot= 2818572288 MDV= 2108601395 LenX= 2108601395 LenY= 2108525878 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132291. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 2.41D+03 4.29D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 3.23D+02 2.86D+00. 123 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.80D+00 1.37D-01. 123 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.09D-03 3.56D-03. 92 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.61D-07 2.92D-05. 16 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.27D-11 4.22D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 3.40D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 602 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 571.864 -5.066 249.834 9.368 6.449 112.475 1051.247 -13.126 562.335 28.293 25.204 174.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3334.600S Fri Sep 1 08:57:32 2017 -88.10659 -18.80476 -18.78922 -18.76158 -18.75138 -9.98871 -9.98037 -9.97794 -9.97529 -9.95912 -9.95652 -9.95294 -9.93842 -9.92828 -9.92510 -9.92345 -9.92262 -9.92245 -9.92200 -9.92194 -9.91072 -9.90505 -9.89853 -7.70767 -5.73105 -5.72560 -5.71701 -0.98114 -0.96579 -0.96187 -0.92631 -0.80273 -0.77975 -0.75353 -0.72238 -0.70603 -0.69406 -0.68707 -0.67383 -0.65264 -0.63698 -0.61738 -0.58280 -0.56778 -0.55425 -0.54644 -0.53109 -0.50128 -0.48260 -0.47265 -0.46946 -0.44781 -0.43961 -0.43537 -0.42439 -0.42208 -0.41765 -0.41143 -0.40522 -0.40222 -0.39782 -0.39053 -0.38724 -0.37880 -0.37305 -0.37106 -0.36297 -0.35332 -0.35247 -0.33937 -0.33725 -0.33155 -0.31929 -0.31241 -0.30998 -0.30017 -0.29614 -0.29139 -0.28891 -0.25954 -0.24415 -0.23497 -0.23113 -0.21156 -0.20699 -0.19739 -0.19082 -0.11348 -0.06051 -0.05160 -0.03117 -0.01118 -0.01044 0.01685 0.03218 0.03522 0.03824 0.07962 0.08278 0.09291 0.09639 0.09647 0.10298 0.11120 0.11418 0.11982 0.12555 0.13699 0.14691 0.14744 0.15311 0.15361 0.15948 0.16036 0.16170 0.16466 0.17645 0.18491 0.18870 0.19396 0.20196 0.21038 0.21172 0.22227 0.22394 0.22898 0.23074 0.23639 0.24556 0.24667 0.24932 0.25673 0.26425 0.26868 0.27621 0.28524 0.28745 0.29356 0.29968 0.30329 0.30688 0.30950 0.31927 0.32309 0.33239 0.33659 0.33768 0.33988 0.35102 0.36315 0.36705 0.37059 0.37739 0.37787 0.38325 0.38842 0.39319 0.39965 0.40609 0.40839 0.41194 0.41453 0.41738 0.42087 0.43212 0.43614 0.44266 0.45839 0.46509 0.47219 0.47497 0.48482 0.48738 0.50255 0.51226 0.52109 0.53925 0.55221 0.55770 0.57823 0.58219 0.58810 0.59197 0.59635 0.60776 0.61941 0.62460 0.64672 0.67237 0.68692 0.70024 0.70582 0.71362 0.72406 0.75629 0.76094 0.77345 0.78249 0.79243 0.80148 0.81270 0.84588 0.85658 0.86189 0.87416 0.89149 0.91148 0.92115 0.92703 0.93290 0.94597 0.95231 0.96635 0.98977 0.99686 1.02220 1.02428 1.03062 1.03476 1.04505 1.04693 1.05128 1.06601 1.07127 1.07536 1.08088 1.10580 1.11837 1.12153 1.15067 1.16502 1.17631 1.18272 1.19923 1.22437 1.23583 1.27759 1.29508 1.32207 1.38772 1.41684 1.44866 1.51534 1.67049 1.71431 1.78042 1.81618 5.10801 5.12758 5.22008 7.42878 22.24484 22.37964 22.49498 22.50225 22.51044 22.51865 22.52949 22.55417 22.56378 22.58181 22.60421 22.65314 22.70504 22.71274 22.73179 22.75860 22.77927 22.78934 41.52315 41.55364 41.56644 41.57298 191.68287 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 37 38 39 40 41 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 H H H H H H 0.224125 -0.318171 -0.251480 -0.400140 -0.367678 0.023578 0.236847 0.183142 -0.529691 0.394284 0.151523 -0.540869 0.491052 -0.308157 -0.303809 -0.405901 -0.384357 -0.227615 -0.163658 -0.238687 -0.521920 -0.535197 -0.863731 0.264427 0.279862 0.287108 0.274846 0.238117 0.241443 0.239731 0.245251 0.383146 0.227713 0.238774 0.232725 0.228192 0.250151 0.222520 0.269234 0.266979 0.266292 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 S O O O O C C C C C C C C C C C C C C C C C C 0.224125 -0.318171 -0.251480 -0.016994 -0.367678 0.023578 0.236847 0.183142 -0.265264 0.394284 0.151523 -0.261006 0.491052 -0.021049 -0.028963 -0.167784 -0.142915 -0.227615 0.076073 0.006564 0.177292 0.165666 -0.061226 0.00000 1.09495654e+00 -2.80175079e+00 5.76694856e-01 5.71863539e+02 -5.06646643e+00 2.49833728e+02 9.36807519e+00 6.44933850e+00 1.12474875e+02 -5.1992 -1.7244 -0.0011 -0.0007 0.0015 1.2716 20.1254 25.4256 30.9124 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0638 25.3432 30.8894 46.8020 55.1895 72.2237 82.0692 114.4298 127.5701 134.2033 146.9899 161.9092 167.3858 184.2192 199.3301 217.4959 224.8070 228.2517 242.4592 282.1601 306.0645 330.9452 338.0533 349.2705 357.1102 386.6381 408.5082 410.7104 447.4306 495.3419 501.1645 508.2123 552.1102 565.3282 614.4525 628.3259 639.2324 642.6339 651.9948 669.9974 674.7729 725.4876 757.7742 781.8699 827.4874 831.8878 835.9902 861.8120 872.2809 882.7060 913.7647 932.5748 958.5011 966.7647 971.5988 987.4925 1003.3452 1007.7447 1015.0168 1016.6777 1026.4025 1044.3706 1077.9164 1110.2029 1110.6292 1125.6195 1141.6117 1148.1122 1161.4340 1197.1011 1198.9251 1227.8018 1237.5934 1260.3375 1292.7228 1309.6841 1317.1138 1349.0991 1352.9184 1376.1169 1387.1981 1413.9929 1420.9608 1430.5742 1438.5893 1454.6415 1455.6546 1460.7623 1461.8340 1468.3328 1469.0841 1471.8325 1486.1759 1530.2455 1554.0996 1576.2742 1602.6944 1624.0903 1640.5898 2483.1545 2965.9175 2968.2156 3010.0546 3059.5610 3060.0601 3103.2561 3118.3836 3127.9805 3128.4633 3131.0281 3135.5681 3137.8611 3150.4818 3162.1489 3165.6967 3180.8093 3193.8310 5.7416 3.6671 5.3899 4.1514 4.3901 3.4011 3.9074 4.3801 5.4801 3.8482 1.1119 5.6143 4.8077 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