Gaussian 09 GINC-KIMIK2024 CBGUSER 000034746 EM64L-G09RevD.01 8-May-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 287.67769999999985 0 1 AuxInfo=1/0/N:22,21,20,19,16,15,17,14,13,12,11,18,8,10,6,9,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s3;s4;s7;s4s10;s6s9;s5;s8s13;s6;s8;s7;s1s9;s10;s15s16;s17;s19s21;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32665.inp" -scrdir="/scratch/" chk=000034746.chk nprocshared=4 mem=7GB #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 000034746 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 35 12 12 12 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 34.9688527 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 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 3 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 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 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 18 3 4 5 6 8 9 11 7 13 12 15 10 17 14 16 12 18 11 19 23 24 14 25 26 20 27 20 28 21 29 30 31 22 32 33 22 34 35 1.7754 1.4236 1.4116 1.4204 1.4163 1.4115 1.4014 1.3976 1.4383 1.4137 1.3976 1.4026 1.4171 1.4183 1.3945 1.4031 1.3934 1.4988 1.3987 1.406 1.087 1.0889 1.3973 1.0871 1.0882 1.3926 1.088 1.3923 1.088 1.3974 1.087 1.0929 1.0965 1.3912 1.0887 1.086 1.3857 1.086 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 9 2 2 7 3 3 12 5 5 10 3 3 14 4 4 12 7 7 11 4 4 10 6 6 9 5 5 14 8 8 13 6 6 20 8 8 20 7 7 21 1 1 1 9 9 30 10 10 22 15 15 16 17 17 22 19 19 21 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 5 6 8 8 9 11 11 7 13 13 12 15 15 10 17 17 14 16 16 12 18 18 11 19 19 10 23 23 9 24 24 14 25 25 13 26 26 20 27 27 20 28 28 21 29 29 9 30 31 30 31 31 22 32 32 16 33 33 22 34 34 21 35 35 118.8308 120.9937 120.1755 120.5078 120.2118 119.2804 119.9445 119.6485 120.407 119.5044 116.7876 123.708 119.2761 119.735 120.9888 119.1308 124.2427 116.6265 118.9756 119.8445 121.1798 120.9303 122.2688 116.8009 120.0029 120.5717 119.4254 121.5379 121.523 116.9312 120.5104 119.6318 119.8575 122.3713 121.1796 116.4491 120.6599 120.6959 118.6442 120.5632 120.6633 118.7735 120.553 120.6356 118.8114 122.2449 121.1541 116.601 110.4716 109.8191 106.7514 114.3341 110.2687 104.7978 121.1046 120.5892 118.3062 120.0239 119.9824 119.9937 119.9353 119.93 120.1346 119.517 120.1949 120.2882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 6 6 2 2 11 11 2 2 9 9 2 2 13 13 2 2 7 7 3 3 15 15 3 3 12 12 5 5 17 17 5 5 10 10 3 3 16 16 3 3 14 14 4 4 18 18 4 4 4 12 12 12 7 7 19 19 7 7 11 11 5 5 25 25 6 6 27 27 8 8 28 28 7 7 29 29 10 10 32 32 17 17 34 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 7 7 7 7 13 13 13 13 12 12 12 12 15 15 15 15 10 10 10 10 17 17 17 17 14 14 14 14 16 16 16 16 12 12 12 12 18 18 18 18 18 18 11 11 11 11 19 19 19 19 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 8 6 8 9 11 9 11 7 13 7 13 12 15 12 15 14 16 14 16 12 18 12 18 10 23 10 23 10 17 10 17 14 25 14 25 9 24 9 24 20 27 20 27 11 19 11 19 21 29 21 29 13 26 13 26 20 28 20 28 6 24 6 24 1 30 31 1 30 31 4 23 4 23 22 32 22 32 8 26 8 26 16 33 16 33 15 33 15 33 22 34 22 34 21 35 21 35 19 35 19 35 -0.006 -179.9988 179.993 0.0002 0.0134 -179.9946 -179.9856 0.0064 179.999 -0.0015 -0.002 179.9975 0.0007 -179.9997 179.9935 -0.0068 0.0011 179.9993 -179.9917 0.0065 -0.0157 -179.9973 179.9923 0.0107 -0.0088 178.9427 179.9832 -1.0653 -0.0002 179.9857 -179.9996 -0.0137 0.0014 -179.9959 -179.9991 0.0036 -0.0028 179.834 179.9976 -0.1656 0.0043 179.9967 -179.9961 -0.0036 -0.0021 179.9926 -179.9891 0.0056 -179.9851 0.0087 0.0011 179.9949 -0.0012 -179.9963 -179.9993 0.0055 -0.0035 179.995 179.9947 -0.0068 0.0103 -179.826 179.9929 0.1565 89.9827 -34.4906 -152.254 -89.9996 145.5271 27.7638 0.0067 -178.9908 -179.988 1.0145 -0.0055 -179.9957 179.9892 -0.001 -0.0001 179.9951 179.9973 -0.0075 -0.0012 -179.9951 -179.9938 0.0123 0.0008 179.9947 -179.9977 -0.0039 -0.0081 -179.9981 179.9979 0.0079 -0.0015 -179.9945 179.9888 -0.0042 0.0082 -179.9988 179.9982 -0.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67661 LenC2= 11700 LenP2D= 38242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.06D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00764 0.01666 0.01749 0.01786 0.01830 0.01877 0.01912 0.01943 0.01961 0.01992 0.01999 0.02025 0.02030 0.02044 0.02060 0.02069 0.02089 0.02104 0.02110 0.02114 0.02124 0.02133 0.02141 0.02151 0.02160 0.02190 0.02192 0.02204 0.02223 0.02246 0.04734 0.07708 0.12507 0.15202 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16032 0.16061 0.16114 0.17518 0.21746 0.22015 0.22149 0.22528 0.22683 0.23344 0.23606 0.23750 0.24514 0.24785 0.24874 0.24969 0.25037 0.25271 0.27000 0.32782 0.33239 0.34116 0.34587 0.34938 0.34971 0.35029 0.35049 0.35082 0.35157 0.35220 0.35279 0.35295 0.35303 0.35392 0.36639 0.38219 0.39659 0.39756 0.40625 0.41047 0.41876 0.42394 0.42813 0.43544 0.43801 0.44809 0.44922 0.45095 0.45296 0.45426 0.45579 0.45936 0.46001 0.46359 0.46666 0.47369 0.53459 RFO step: Lambda=-2.27893605D-07. 1 2 0.00050079 0.00000025 0.00000031 0.00000022 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 A66 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 D99 D100 D101 D102 3.64809 2.72240 2.75340 2.71546 2.72585 2.72269 2.76952 2.65072 2.74668 2.72723 2.73070 2.67895 2.73654 2.70871 2.72009 2.69444 2.61839 2.82742 2.69768 2.71288 2.06847 2.07355 2.61856 2.06611 2.07132 2.67307 2.07142 2.65803 2.07141 2.64186 2.06718 2.07774 2.07518 2.63497 2.07161 2.06940 2.70175 2.07020 2.06962 2.08959 2.09315 2.10045 2.09941 2.10372 2.08005 2.07608 2.07689 2.13022 2.09159 2.06373 2.12786 2.07236 2.08875 2.12205 2.07304 2.15153 2.05860 2.06646 2.08587 2.13086 2.09366 2.11451 2.07448 2.09539 2.08687 2.10092 2.12882 2.09696 2.05709 2.13500 2.05999 2.08819 2.12805 2.08425 2.07088 2.11125 2.07248 2.09945 2.10652 2.08153 2.09514 2.10669 2.07818 2.09831 2.11833 2.09513 2.06972 1.96308 1.80045 1.80741 1.98871 1.95990 1.92984 2.11167 2.06932 2.10219 2.09848 2.09076 2.09394 2.10232 2.09238 2.08848 2.08856 2.10276 2.09187 0.00020 3.13830 -3.13780 0.00030 0.01809 -3.12045 -3.12712 0.01754 3.13517 -0.00396 -0.00281 3.14125 -0.01108 3.13731 3.13397 -0.00084 0.00349 -3.13686 -3.14156 0.00127 -0.02592 3.08010 3.11251 -0.06465 -0.01754 3.09682 3.12722 -0.04161 -0.01194 3.13577 3.12710 -0.00838 0.00395 -3.14070 -3.13512 0.00341 0.00322 -3.13372 3.13789 0.00095 -0.00081 -3.14112 -3.13541 0.00746 0.01226 -3.12890 -3.13512 0.00691 3.13212 -0.00870 -0.00341 3.13895 -0.00360 3.14044 3.13672 -0.00243 -0.00007 3.13986 -3.14037 -0.00045 0.01540 -3.13092 -3.09143 0.04543 1.31124 -0.72999 -2.94129 -1.86554 2.37641 0.16511 0.00267 -3.11229 -3.13936 0.02887 -0.00560 3.13517 3.13643 -0.00599 -0.00013 3.13898 -3.13869 0.00042 0.00204 -3.13947 -3.14084 0.00083 -0.00159 3.13992 -3.14150 0.00001 -0.00158 -3.14152 3.13925 -0.00069 0.00056 -3.14156 -3.14020 0.00087 0.00308 -3.13799 -3.14016 0.00195 0.00010 0.00002 0.00010 0.00007 0.00009 0.00009 0.00000 0.00000 0.00008 0.00002 0.00002 0.00006 0.00012 0.00002 0.00004 0.00005 0.00004 0.00002 0.00001 0.00003 0.00004 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00003 0.00001 0.00003 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00005 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00005 0.00005 0.00000 -0.00003 0.00003 0.00003 -0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00007 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00004 0.00003 0.00011 0.00011 0.00013 -0.00011 0.00018 -0.00001 -0.00010 -0.00006 0.00009 0.00011 -0.00005 -0.00001 0.00008 0.00007 -0.00010 0.00005 0.00002 0.00000 0.00000 0.00002 0.00005 0.00002 0.00002 0.00004 0.00005 0.00003 0.00005 0.00004 -0.00001 -0.00003 0.00008 0.00002 0.00004 0.00002 0.00004 0.00004 0.00002 -0.00006 0.00004 -0.00005 -0.00001 0.00006 0.00001 -0.00009 0.00008 0.00000 0.00007 -0.00006 0.00001 -0.00008 0.00006 0.00004 -0.00014 0.00009 -0.00002 -0.00005 0.00007 0.00001 0.00006 -0.00005 -0.00007 -0.00008 0.00015 0.00008 0.00000 -0.00009 0.00000 0.00013 -0.00013 -0.00002 0.00005 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-0.00001 0.00007 -0.00004 0.00004 0.00005 0.00007 -0.00003 0.00000 0.00002 0.00009 -0.00008 -0.00001 -0.00002 -0.00009 -0.00005 -0.00012 0.00057 0.00004 0.00018 0.00009 0.00014 0.00011 -0.00001 -0.00015 0.00023 0.00008 -0.00001 0.00006 0.00019 0.00009 0.00003 0.00003 0.00005 0.00002 -0.00007 0.00002 0.00009 0.00003 0.00002 -0.00006 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00002 -0.00005 -0.00003 0.00004 -0.00003 0.00003 0.00002 0.00003 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00006 -0.00005 0.00004 0.00001 -0.00005 -0.00006 -0.00010 0.00016 -0.00003 -0.00001 0.00003 -0.00006 0.00014 -0.00008 -0.00008 0.00000 0.00009 -0.00006 -0.00015 0.00021 0.00003 -0.00002 -0.00001 0.00007 -0.00012 0.00006 0.00009 0.00003 -0.00011 0.00008 0.00002 -0.00011 0.00002 -0.00005 0.00003 0.00002 -0.00009 0.00008 0.00002 -0.00008 0.00006 0.00006 0.00001 -0.00007 -0.00016 -0.00017 0.00006 0.00008 0.00007 0.00010 0.00005 -0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00004 0.00001 -0.00010 0.00008 -0.00012 -0.00022 0.00014 0.00003 0.00038 0.00030 0.00013 0.00004 -0.00024 -0.00012 0.00002 0.00013 -0.00038 -0.00009 -0.00027 0.00001 0.00009 0.00008 -0.00001 -0.00003 -0.00015 -0.00006 -0.00006 0.00003 -0.00003 0.00016 -0.00012 0.00007 -0.00009 0.00009 -0.00021 -0.00003 0.00009 -0.00007 0.00021 0.00005 0.00063 0.00001 0.00034 -0.00029 0.00006 0.00007 0.00036 0.00037 0.00011 0.00010 -0.00006 -0.00007 -0.00006 -0.00019 0.00011 -0.00001 -0.00012 -0.00005 -0.00011 -0.00004 -0.00003 -0.00007 -0.00004 -0.00009 -0.00037 0.00027 -0.00044 0.00020 0.00052 0.00080 0.00054 0.00060 0.00088 0.00061 -0.00005 -0.00023 -0.00004 -0.00022 0.00003 -0.00008 0.00002 -0.00009 0.00003 -0.00004 0.00019 0.00012 -0.00012 0.00002 -0.00013 0.00001 0.00011 -0.00004 0.00015 0.00000 -0.00011 -0.00005 0.00001 0.00007 -0.00003 -0.00006 0.00008 0.00005 0.00007 0.00010 0.00001 0.00004 0.00092 0.00007 0.00021 0.00020 0.00025 0.00023 -0.00012 0.00004 0.00022 -0.00002 -0.00006 0.00015 0.00030 0.00004 0.00001 0.00011 0.00012 -0.00009 -0.00002 0.00004 0.00009 0.00003 0.00004 -0.00001 0.00005 -0.00002 0.00005 0.00005 0.00003 0.00007 -0.00002 -0.00004 0.00002 0.00005 0.00005 0.00006 0.00005 0.00005 0.00005 -0.00001 -0.00004 0.00005 -0.00007 0.00005 0.00001 0.00005 -0.00008 0.00003 -0.00006 -0.00004 0.00010 -0.00002 -0.00008 0.00010 -0.00002 0.00000 0.00001 -0.00011 -0.00005 0.00016 -0.00005 -0.00009 0.00016 -0.00004 -0.00010 0.00014 0.00014 -0.00012 -0.00002 0.00008 0.00016 -0.00024 0.00006 0.00007 -0.00013 0.00007 0.00003 -0.00010 0.00004 -0.00015 0.00012 0.00001 -0.00008 0.00007 0.00002 0.00000 -0.00002 -0.00057 -0.00050 0.00035 0.00038 0.00020 0.00006 0.00006 0.00002 -0.00008 0.00007 -0.00002 -0.00006 -0.00002 -0.00014 0.00016 0.00003 -0.00021 0.00018 0.00009 0.00001 0.00033 0.00025 0.00031 0.00066 0.00006 0.00042 -0.00044 -0.00032 -0.00020 -0.00007 -0.00036 0.00000 -0.00028 0.00008 -0.00001 -0.00002 -0.00009 -0.00010 -0.00044 0.00030 -0.00081 -0.00007 -0.00028 -0.00025 0.00009 0.00012 -0.00016 0.00007 -0.00029 -0.00007 0.00015 0.00005 0.00028 0.00018 0.00024 0.00003 -0.00013 -0.00034 0.00004 0.00000 0.00041 0.00038 0.00030 0.00021 0.00009 0.00000 -0.00019 -0.00023 0.00004 -0.00001 -0.00016 -0.00006 -0.00015 -0.00005 0.00002 0.00001 0.00001 0.00000 0.00017 0.00038 -0.00055 -0.00033 0.00048 0.00126 0.00069 0.00120 0.00199 0.00141 -0.00008 -0.00011 0.00001 -0.00002 -0.00002 -0.00002 -0.00011 -0.00011 0.00009 -0.00001 0.00019 0.00009 -0.00012 -0.00005 -0.00009 -0.00002 0.00010 0.00002 0.00011 0.00004 -0.00006 0.00002 -0.00001 0.00007 0.00000 0.00003 0.00000 0.00004 0.00004 0.00001 -0.00004 -0.00008 3.64900 2.72248 2.75360 2.71566 2.72610 2.72292 2.76941 2.65076 2.74689 2.72721 2.73064 2.67910 2.73684 2.70874 2.72011 2.69455 2.61852 2.82733 2.69766 2.71292 2.06857 2.07358 2.61859 2.06610 2.07137 2.67305 2.07147 2.65807 2.07144 2.64194 2.06716 2.07770 2.07519 2.63502 2.07166 2.06946 2.70180 2.07025 2.06966 2.08958 2.09311 2.10050 2.09934 2.10377 2.08007 2.07613 2.07680 2.13025 2.09153 2.06369 2.12796 2.07234 2.08867 2.12215 2.07302 2.15154 2.05861 2.06635 2.08582 2.13101 2.09361 2.11442 2.07464 2.09535 2.08677 2.10106 2.12897 2.09684 2.05707 2.13508 2.06015 2.08795 2.12811 2.08432 2.07075 2.11132 2.07252 2.09935 2.10656 2.08137 2.09525 2.10670 2.07810 2.09838 2.11835 2.09513 2.06970 1.96251 1.79996 1.80777 1.98909 1.96010 1.92990 2.11173 2.06934 2.10212 2.09855 2.09074 2.09389 2.10230 2.09225 2.08864 2.08859 2.10255 2.09204 0.00029 3.13831 -3.13746 0.00055 0.01840 -3.11978 -3.12705 0.01796 3.13472 -0.00428 -0.00301 3.14118 -0.01144 3.13730 3.13368 -0.00076 0.00347 -3.13689 3.14153 0.00117 -0.02636 3.08039 3.11171 -0.06472 -0.01782 3.09658 3.12730 -0.04149 -0.01210 3.13583 3.12680 -0.00845 0.00410 -3.14065 -3.13484 0.00359 0.00346 -3.13369 3.13776 0.00061 -0.00077 -3.14112 -3.13501 0.00783 0.01256 -3.12869 -3.13503 0.00691 3.13193 -0.00894 -0.00337 3.13894 -0.00376 3.14037 3.13657 -0.00248 -0.00005 3.13986 -3.14036 -0.00045 0.01557 -3.13054 -3.09198 0.04510 1.31173 -0.72873 -2.94061 -1.86433 2.37840 0.16652 0.00259 -3.11240 -3.13935 0.02884 -0.00562 3.13515 3.13632 -0.00610 -0.00004 3.13897 -3.13850 0.00051 0.00192 -3.13952 -3.14093 0.00081 -0.00150 3.13994 -3.14139 0.00005 -0.00164 -3.14150 3.13924 -0.00062 0.00056 -3.14153 -3.14019 0.00091 0.00312 -3.13799 -3.14020 0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000024 0.002714 0.000501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.817649e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 18 3 4 5 6 8 9 11 7 13 12 15 10 17 14 16 12 18 11 19 23 24 14 25 26 20 27 20 28 21 29 30 31 22 32 33 22 34 35 1.9305 1.4406 1.457 1.437 1.4425 1.4408 1.4656 1.4027 1.4535 1.4432 1.445 1.4176 1.4481 1.4334 1.4394 1.4258 1.3856 1.4962 1.4275 1.4356 1.0946 1.0973 1.3857 1.0933 1.0961 1.4145 1.0961 1.4066 1.0961 1.398 1.0939 1.0995 1.0981 1.3944 1.0962 1.0951 1.4297 1.0955 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 4 2 2 6 2 2 9 2 2 7 3 3 12 5 5 10 3 3 14 4 4 12 7 7 11 4 4 10 6 6 9 5 5 14 8 8 13 6 6 20 8 8 20 7 7 21 1 1 1 9 9 30 10 10 22 15 15 16 17 17 22 19 19 21 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 5 6 8 8 9 11 11 7 13 13 12 15 15 10 17 17 14 16 16 12 18 18 11 19 19 10 23 23 9 24 24 14 25 25 13 26 26 20 27 27 20 28 28 21 29 29 9 30 31 30 31 31 22 32 32 16 33 33 22 34 34 21 35 35 119.7246 119.9284 120.3466 120.2875 120.534 119.1781 118.9505 118.9968 122.0525 119.8391 118.2431 121.9176 118.7374 119.6768 121.5846 118.7765 123.2737 117.9489 118.3995 119.5114 122.0891 119.9578 121.1526 118.8589 120.057 119.569 120.374 121.9727 120.1471 117.8626 122.3264 118.0287 119.6444 121.9284 119.4187 118.6527 120.9658 118.7445 120.2896 120.6949 119.2627 120.0424 120.7045 119.0712 120.2242 121.3715 120.0424 118.5861 112.4762 103.1584 103.5572 113.9446 112.2942 110.5716 120.99 118.5633 120.4467 120.2341 119.7917 119.9742 120.454 119.8847 119.6612 119.6655 120.4793 119.8552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 6 6 2 2 11 11 2 2 9 9 2 2 13 13 2 2 7 7 3 3 15 15 3 3 12 12 5 5 17 17 5 5 10 10 3 3 16 16 3 3 14 14 4 4 18 18 4 4 4 12 12 12 7 7 19 19 7 7 11 11 5 5 25 25 6 6 27 27 8 8 28 28 7 7 29 29 10 10 32 32 17 17 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 7 7 7 7 13 13 13 13 12 12 12 12 15 15 15 15 10 10 10 10 17 17 17 17 14 14 14 14 16 16 16 16 12 12 12 12 18 18 18 18 18 18 11 11 11 11 19 19 19 19 14 14 14 14 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 8 6 8 9 11 9 11 7 13 7 13 12 15 12 15 14 16 14 16 12 18 12 18 10 23 10 23 10 17 10 17 14 25 14 25 9 24 9 24 20 27 20 27 11 19 11 19 21 29 21 29 13 26 13 26 20 28 20 28 6 24 6 24 1 30 31 1 30 31 4 23 4 23 22 32 22 32 8 26 8 26 16 33 16 33 15 33 15 33 22 34 22 34 21 35 21 35 19 35 19 0.0114 179.8111 -179.7826 0.0171 1.0363 -178.7884 -179.1706 1.0048 179.6317 -0.227 -0.161 179.9803 -0.6346 179.7544 179.563 -0.048 0.1998 -179.7291 180.0017 0.0728 -1.4853 176.4766 178.3337 -3.7044 -1.0048 177.4349 179.1763 -2.384 -0.684 179.6663 179.1693 -0.4804 0.2263 -179.9489 -179.6293 0.1954 0.1844 -179.5488 179.7876 0.0544 -0.0464 -179.9731 -179.646 0.4273 0.7023 -179.2728 -179.6292 0.3957 179.4571 -0.4987 -0.1953 179.8489 -0.2061 179.9338 179.7209 -0.1392 -0.0038 179.9005 -179.93 -0.0256 0.8826 -179.3884 -177.1258 2.6032 75.1288 -41.8255 -168.5237 -106.8875 136.1583 9.4601 0.1529 -178.3209 -179.8722 1.654 -0.3209 179.6321 179.7041 -0.3429 -0.0076 179.8503 -179.8337 0.0242 0.1169 -179.8784 -179.957 0.0477 -0.0913 179.904 -179.9946 0.0007 -0.0906 -179.996 179.8659 -0.0396 0.0321 -179.9982 -179.92 0.0497 0.1762 -179.7937 -179.9181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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7.971353 8.469848 1.806458 0.000000 4.957228 4.917236 6.333461 4.095328 4.678371 6.981893 3.477194 7.339597 5.075882 2.183488 2.695017 6.404549 5.979563 7.151510 8.398322 8.700277 3.924611 5.028839 1.096249 9.160888 3.441936 2.166840 2.423371 7.212818 6.207877 8.114420 9.016703 9.506736 5.018198 4.454252 6.083562 0.000000 8.258846 5.389815 3.949196 6.239397 6.234824 3.449754 7.663635 3.452595 5.907998 8.255206 7.615468 4.673030 5.894398 4.675632 2.177006 2.171805 8.701188 7.153829 9.690549 1.095081 10.037589 10.489642 8.363282 4.817743 6.806123 4.838215 2.507396 2.505462 8.574964 7.932661 7.091976 10.249322 0.000000 8.565863 5.948389 7.188585 6.227635 4.700962 8.444360 3.458505 7.405349 7.670357 3.936670 5.364175 8.611063 5.050630 6.420430 9.659953 8.788693 2.163506 8.347725 3.430312 9.810883 1.095504 2.189604 5.949959 9.667691 4.453888 6.916066 10.605364 9.155671 2.467289 8.008894 9.417654 4.343878 10.849062 0.000000 7.341940 6.231423 7.653293 5.907538 5.416860 8.627407 3.963988 8.305590 7.157805 3.458259 4.648412 8.367257 6.324814 7.684096 9.995028 9.730640 3.441660 7.387303 2.166308 10.485962 2.191451 1.095194 4.767744 9.301340 6.108631 8.436201 10.777710 10.333676 4.330794 6.853916 8.463629 2.505390 11.575883 2.517039 0.000000 0.3248588 0.2448889 0.1432460 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= 246 246 246 247 247 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 13203 NPrTT= 67661 LenC2= 11660 LenP2D= 37888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.12D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1266.69359354460 -1266.79846402026 -0.104870475656 -1266.90940170929 -0.110937689030 -1266.48466706706 0.424734642230 -1266.89349399681 -0.408826929756 -1266.95133312576 -0.057839128945 -1266.95174811554 -0.000414989781 -1266.95181970191 -0.000071586368 -1266.95183515804 -0.000015456130 -1266.95183955957 -0.000004401532 -1266.95174857640 0.000090983167 -1266.95174889299 -0.000000316590 -1266.95174835151 0.000000541485 -1266.95174900824 -0.000000656732 -1266.95174903777 -0.000000029527 -1266.95174903858 -0.000000000818 -1266.95174903870 -0.000000000115 -1266.95174903873 -0.000000000030 -1266.95174903869 0.000000000043 -1266.95174904 19 1.263021060819e+03 -6.441427135511e+03 2.174275654428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.40798163e-02 5.57039007e-01 6.02154265e-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 17 6 6 6 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 -0.008740267 -0.024067194 -0.041820373 0.006293036 0.013548830 -0.001180783 -0.010102314 -0.001057183 0.000071849 -0.030823239 -0.008354076 0.000099216 -0.000041689 -0.002350552 0.000095190 0.015394031 0.009310297 -0.001808844 -0.003362412 0.016587356 -0.001261407 0.013817807 0.000689862 -0.000018544 0.040333698 -0.028683711 0.009230203 0.000727476 -0.009000801 0.000698508 0.005961566 -0.008547164 0.000255552 -0.023267455 -0.025448244 0.003674643 0.011574387 0.022380254 -0.002030071 -0.036172109 0.016340757 -0.001639685 0.009060211 -0.005748574 0.000768175 0.014378966 0.007295703 -0.000572008 -0.004460436 0.012470337 -0.001147977 0.009297456 0.011956652 0.039674446 -0.023224665 -0.003437124 0.000215846 0.008424535 0.006507180 -0.000492895 0.010255502 0.026074262 -0.002447127 -0.007364035 -0.027980769 0.002660420 0.000827908 -0.004825113 -0.000024181 0.003175971 -0.003491540 0.000353721 -0.006142309 0.001842147 -0.000198296 0.003300762 0.004166581 -0.000380023 0.001435537 -0.006176538 0.000497380 -0.001214675 0.006106155 -0.000602278 0.004518810 0.004869779 -0.000453044 -0.007158185 0.001090513 -0.001758401 0.004745451 -0.000534987 -0.000415052 0.002346170 -0.005766544 0.000437103 0.006137759 0.001449433 -0.000141285 -0.003713946 0.005191959 -0.000511590 -0.006219302 -0.002407944 0.000171611 0.041820373 0.012285504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1266.97774627815 -1266.97775430577 -0.000008027616 -1266.97775356872 0.000000737049 -1266.97775443088 -0.000000862162 -1266.97775445633 -0.000000025445 -1266.97775446408 -0.000000007753 -1266.97775446477 -0.000000000689 -1266.97775446487 -0.000000000099 -1266.97775446486 0.000000000008 -1266.97775446 9 1.261476989379e+03 -6.380427062644e+03 2.144699386864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 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 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 -100.678095 -9.959540 -9.931230 -9.926500 -9.926189 -9.926148 -9.925897 -9.925245 -9.924867 -9.924450 -9.922158 -9.920560 -9.915870 -9.915557 -9.915207 -9.914013 -9.913547 -9.912812 -9.911733 -9.911596 -9.910436 -9.910082 -9.156554 -6.982275 -6.968762 -6.968695 -0.823131 -0.794477 -0.781317 -0.759993 -0.747252 -0.723168 -0.708341 -0.693279 -0.683524 -0.664166 -0.647151 -0.618522 -0.586963 -0.576145 -0.573757 -0.544826 -0.541277 -0.511095 -0.483899 -0.481204 -0.466367 -0.453630 -0.437325 -0.426191 -0.423515 -0.412673 -0.400803 -0.389339 -0.385717 -0.380212 -0.376731 -0.372408 -0.363072 -0.359650 -0.357092 -0.352513 -0.346715 -0.339819 -0.321917 -0.311183 -0.309468 -0.306720 -0.294618 -0.286697 -0.270063 -0.256668 -0.248044 -0.245721 -0.235833 -0.230920 -0.212257 -0.181439 -0.102771 -0.068580 -0.062722 -0.049268 -0.022489 -0.009962 -0.001209 0.047947 0.063339 0.085023 0.090071 0.095329 0.102949 0.109923 0.112816 0.114933 0.121782 0.126866 0.133440 0.138144 0.142567 0.156853 0.162828 0.170249 0.176392 0.191355 0.199210 0.202207 0.205222 0.208474 0.219691 0.221863 0.231335 0.237040 0.243069 0.248981 0.253258 0.255183 0.261120 0.268875 0.270453 0.275134 0.285517 0.291338 0.293652 0.297137 0.307732 0.310138 0.315415 0.324806 0.328264 0.331904 0.339009 0.340625 0.349768 0.354651 0.359848 0.362248 0.364980 0.367386 0.368527 0.372006 0.374790 0.383797 0.386288 0.389086 0.390413 0.401930 0.403853 0.405913 0.415606 0.417484 0.425893 0.431299 0.432028 0.453503 0.462486 0.465356 0.478066 0.486707 0.490752 0.499671 0.502740 0.518035 0.525648 0.527036 0.542413 0.548835 0.567948 0.572022 0.595533 0.600642 0.602782 0.615688 0.624313 0.626962 0.636098 0.642241 0.659488 0.671874 0.677169 0.681184 0.694294 0.698489 0.708476 0.733210 0.741953 0.747969 0.769796 0.806612 0.825336 0.840123 0.864850 0.880989 0.901980 0.922229 0.940348 0.956007 0.961998 0.970513 0.979259 0.994648 0.999561 1.002318 1.018450 1.031134 1.037052 1.043826 1.084732 1.092764 1.107906 1.123143 1.150424 1.164908 1.175781 1.185838 1.193067 1.212035 1.237105 1.244813 1.265215 1.274257 1.293636 1.310185 1.363777 1.382064 1.416251 1.439900 1.443484 1.510456 5.915795 5.927549 5.939590 8.684815 22.234571 22.439666 22.489246 22.511664 22.544681 22.568625 22.580956 22.609061 22.621181 22.640392 22.647712 22.681598 22.694220 22.720182 22.754406 22.762527 22.771034 22.779782 22.793669 22.803905 22.829679 217.558030 137.017154 15.956887 15.953579 15.953037 15.952764 15.951849 15.952563 15.951696 15.953047 15.953005 15.952675 15.952875 15.954539 15.954521 15.954621 15.953317 15.953903 15.955245 15.955153 15.954343 15.954063 15.952089 21.398607 20.480155 20.497601 20.497678 1.471104 1.486603 1.670385 1.516037 2.141285 1.575013 1.670872 1.936199 1.644382 1.683396 1.699438 1.837582 1.517333 1.520050 1.464729 1.507204 1.510696 1.554097 1.100178 1.277736 1.359229 1.483439 1.223646 1.306578 1.244454 1.296818 1.321933 1.380539 1.206831 1.363797 1.412717 1.211684 1.417635 1.351738 1.531383 1.427819 0.949374 1.420108 1.485248 1.396960 1.224062 1.009785 1.620930 1.561647 1.104839 1.159546 2.119177 2.284841 1.328556 1.310727 1.229211 1.291956 1.474186 1.413762 1.818751 1.414393 1.609639 1.722969 1.622287 1.593296 1.599698 1.290511 1.227387 1.202425 1.191994 1.291034 1.615066 1.249345 1.238762 1.182464 1.171700 1.260997 1.305394 1.386585 1.143762 1.791134 1.471910 1.329889 1.401685 1.231766 0.998854 1.239224 1.344486 1.406867 1.561191 1.153421 1.331351 1.359248 1.263671 1.357399 1.395717 1.386965 1.372935 1.539684 1.764799 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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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74384 1.22403 0.97415 1.01225 1.07963 0.93467 1.80037 1.79859 1.78817 0.22813 0.22845 0.22914 0.88607 0.86118 0.73028 0.93928 0.93155 0.69756 1.17430 0.81365 0.74541 0.50422 0.92027 0.91489 0.77977 -0.08331 -0.02711 0.22205 1.17430 0.81364 0.74629 0.52230 0.91984 0.91918 0.77871 -0.01838 -0.04249 0.21398 1.17431 0.81371 0.74744 0.49040 0.92878 0.90555 0.78116 -0.08673 -0.35232 0.20831 1.17432 0.81373 0.74877 0.48048 0.91627 0.91644 0.77628 -0.16853 -0.17426 0.21576 1.17432 0.81377 0.75445 0.42644 0.92766 0.91508 0.77490 -0.22106 -0.28092 0.20385 1.17433 0.81372 0.74900 0.48983 0.91666 0.91458 0.77495 -0.07485 -0.13225 0.21574 1.17433 0.81379 0.75525 0.43769 0.92765 0.91593 0.77073 -0.10927 -0.38573 0.20181 1.17435 0.81380 0.75092 0.39617 0.92760 0.88346 0.78566 -0.09030 -0.28078 0.21597 1.17433 0.81374 0.75277 0.45827 0.92829 0.91602 0.76857 -0.08559 -0.43428 0.20446 1.17432 0.81381 0.74522 0.63038 0.92497 0.94148 0.75977 0.35296 0.20650 0.25942 1.17438 0.81385 0.75059 0.60792 0.93933 0.92184 0.75145 0.28173 0.26810 0.25264 1.17435 0.81395 0.74795 0.56594 0.94141 0.92035 0.76008 0.16858 0.11005 0.24427 1.17436 0.81394 0.74867 0.57745 0.92676 0.93090 0.75943 0.18788 0.14851 0.24937 1.17437 0.81398 0.75074 0.57433 0.92324 0.93227 0.75810 0.11258 0.19159 0.25211 1.17437 0.81399 0.75178 0.56565 0.91532 0.94042 0.75621 0.08251 0.20889 0.25005 1.17436 0.81399 0.75073 0.54536 0.92095 0.93642 0.76176 0.02002 0.17766 0.24794 1.17442 0.81401 0.72260 0.91443 0.95241 0.88644 0.75687 0.32612 0.14564 0.15316 1.17437 0.81397 0.75244 0.56603 0.91494 0.94430 0.75603 0.08981 0.21729 0.24870 1.17440 0.81412 0.75291 0.53690 0.94253 0.91451 0.75408 0.13997 -0.02583 0.24245 1.17441 0.81409 0.75355 0.54185 0.93165 0.92057 0.75185 0.07195 0.05281 0.24607 1.17440 0.81412 0.75361 0.54080 0.94317 0.91145 0.75287 0.14171 -0.02479 0.24322 0.51609 0.21467 0.51553 0.24209 0.51910 0.25491 0.51566 0.24591 0.51606 0.23705 0.51581 0.23936 0.51941 0.25596 0.51039 0.21534 0.51312 0.19708 0.51656 0.23111 0.51595 0.25342 0.51597 0.25478 0.51590 0.25224 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 Cl C C C 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 -0.087328 0.035855 -0.027365 0.389395 0.300721 0.511505 0.158288 0.497796 0.423152 0.503427 -0.808826 -0.761840 -0.446944 -0.517279 -0.483314 -0.459195 -0.349167 -0.846110 -0.477885 -0.246030 -0.258811 -0.250574 0.269249 0.242384 0.225984 0.238433 0.246892 0.244831 0.224637 0.274269 0.289794 0.252330 0.230625 0.229246 0.231855 0.00000 2.82789648e-01 7.83783120e-01 6.68969949e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7188 1.9922 1.7004 2.7160 -110.5152 -125.8357 -142.0594 -2.3516 0.5460 -10.0878 15.6216 0.3011 -15.9227 -2.3516 0.5460 -10.0878 8.8935 182.2363 18.8721 14.5482 37.9732 5.9007 4.2759 28.2315 37.0913 -2.4148 -4812.3442 -4075.1608 -278.1983 -41.6184 -14.4160 -65.7256 -241.5740 -25.0438 -67.3940 -1418.5727 -1096.8392 -747.2098 -53.0760 1.9834 -10.3199 0 -1266.9777545 8.286E-9 3.836E-5 11.6142497,0.2238526,-11.8381023,-1.74839,0.4059438,-7.5000329 C01[X(C21H13Cl1)] 0.2827896 0.7837831 0.6689699 @ -0.000051194 -0.000003376 -0.000112473 0.000034789 0.000031561 0.000005717 -0.000074033 0.000011249 0.000003241 -0.000013036 -0.000145936 0.000028488 0.000016229 0.000069052 -0.000002600 0.000033287 -0.000106653 -0.000023177 -0.000039960 0.000076894 0.000005239 0.000029501 0.000097280 0.000001070 0.000014098 -0.000027139 0.000002647 -0.000005941 -0.000150733 -0.000002419 0.000019245 0.000072351 -0.000034476 0.000008291 0.000066772 -0.000016123 0.000000567 0.000007862 0.000013476 -0.000047445 -0.000006532 0.000016577 0.000061498 0.000063255 0.000002945 0.000051461 0.000004523 0.000013698 0.000000428 0.000024912 -0.000003870 0.000040182 0.000008927 0.000087885 -0.000025950 0.000012919 -0.000010822 -0.000021306 -0.000018293 0.000021357 -0.000012711 0.000005740 0.000003906 -0.000005452 -0.000013505 -0.000007831 0.000001539 -0.000040962 -0.000011009 -0.000002145 -0.000021382 -0.000008656 0.000001192 0.000002987 0.000012581 -0.000001790 0.000021184 0.000020104 -0.000001736 -0.000020908 -0.000000484 -0.000014321 0.000022723 0.000016879 -0.000001395 -0.000005859 0.000011661 -0.000011908 -0.000022757 -0.000046059 0.000018180 0.000008254 0.000020510 -0.000002015 -0.000023260 -0.000015351 0.000016772 0.000014456 0.000014000 -0.000004410 0.000018058 -0.000000264 -0.000010512 -0.000033665 -0.000006368 287.67769999999985 AuxInfo=1/0/N:22,21,20,19,16,15,17,14,13,12,11,18,8,10,6,9,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s3;s4;s7;s4s10;s6s9;s5;s8s13;s6;s8;s7;s1s9;s10;s15s16;s17;s19s21;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000034746 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C21H13Cl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.67769999999985 0 1 AuxInfo=1/0/N:22,21,20,19,16,15,17,14,13,12,11,18,8,10,6,9,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s3;s4;s7;s4s10;s6s9;s5;s8s13;s6;s8;s7;s1s9;s10;s15s16;s17;s19s21;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27810.inp" -scrdir="/scratch/" chk=000034746-Freq.chk nprocshared=8 mem=31GB #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 000034746 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 35 12 12 12 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 34.9688527 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 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 3 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 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| 0.000182 0.000052 0.009990 0.002928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.646189e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1707.2729445832 254 592 254 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.67769999999985 AuxInfo=1/0/N:22,21,20,19,16,15,17,14,13,12,11,18,8,10,6,9,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s3;s4;s7;s4s10;s6s9;s5;s8s13;s6;s8;s7;s1s9;s10;s15s16;s17;s19s21;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854731 0.000000 5.463866 1.440633 0.000000 3.544177 1.457035 2.505979 0.000000 5.862510 1.436959 2.491169 2.510658 0.000000 5.030783 2.500438 1.442457 2.890633 3.811574 0.000000 5.853823 2.501175 3.818998 2.896303 1.453480 5.001596 0.000000 6.853614 2.502069 1.440785 3.829225 2.889552 2.486557 4.343013 0.000000 2.858999 2.517563 2.881023 1.465569 3.837827 2.479780 4.361547 4.321496 0.000000 4.803331 2.865707 4.306240 2.475095 2.497225 5.178967 1.448117 5.195276 3.826223 0.000000 3.533344 2.464146 3.777505 1.402702 2.863116 4.292994 2.491135 4.966034 2.509469 1.427548 0.000000 3.786787 2.863915 2.484576 2.468980 4.300872 1.445027 5.178634 3.799886 1.385594 4.944010 3.758823 0.000000 7.163714 2.471910 2.838749 3.814656 1.443186 4.281106 2.532476 2.458561 4.988738 3.835382 4.305456 5.144657 0.000000 7.579194 2.857422 2.473966 4.314443 2.473482 3.792071 3.804841 1.439411 5.181245 4.970502 5.146465 4.958459 1.385680 0.000000 6.138825 3.790925 2.472906 4.308261 4.964060 1.417641 6.265017 2.846883 3.772675 6.562380 5.710529 2.498733 5.123169 4.286045 0.000000 7.685221 3.798000 2.476446 4.982251 4.315255 2.846445 5.768670 1.425839 5.157499 6.582055 6.230597 4.291357 3.769462 2.507091 2.446021 0.000000 7.130789 3.835171 5.030780 4.328016 2.540329 6.314206 1.433388 5.269592 5.793480 2.469282 3.780964 6.592823 3.003038 4.388681 7.503499 6.670309 0.000000 1.930483 3.898226 4.375849 2.579783 5.088951 3.834231 5.308429 5.815763 1.496207 4.412854 2.986465 2.481878 6.352656 6.650885 4.978332 6.606813 6.693566 0.000000 5.375813 4.301268 5.741742 3.779601 3.810693 6.578682 2.491934 6.600778 4.993190 1.435594 2.484217 6.221916 5.023347 6.261579 7.974435 7.999597 2.828416 5.265797 0.000000 7.380443 4.294743 2.854120 5.172691 5.165628 2.461274 6.584747 2.461614 4.940966 7.160188 6.538413 3.792011 4.920138 3.789473 1.414530 1.406567 7.654956 6.259986 8.595572 0.000000 7.501147 4.969252 6.270480 5.155127 3.815194 7.469349 2.468894 6.629046 6.589072 2.841174 4.268693 7.562397 4.400706 5.786227 8.728486 8.040474 1.398014 7.252609 2.441652 8.976747 0.000000 6.724800 5.163468 6.576435 4.937473 4.321679 7.588284 2.868868 7.210485 6.253923 2.463036 3.762677 7.406365 5.254177 6.604124 8.941266 8.635620 2.454511 6.635429 1.394368 9.401273 1.429707 0.000000 2.908714 3.463955 4.670401 2.169769 3.957072 4.944682 3.468608 5.946083 2.746529 2.167156 1.094587 4.121793 5.399490 6.217934 6.344161 7.146027 4.635210 2.628496 2.678920 7.313176 4.873525 4.069503 0.000000 3.912963 3.961022 3.468795 3.466981 5.397971 2.186847 6.252794 4.669651 2.151253 5.926108 4.655265 1.097275 6.209217 5.925505 2.713701 4.911534 7.673809 2.674855 7.139253 4.123215 8.608131 8.376784 4.837380 0.000000 8.000515 3.463714 3.932025 4.701525 2.197329 5.374313 2.763042 3.440604 5.970046 4.199425 4.957880 6.214161 1.093338 2.137380 6.185816 4.642240 2.667399 7.274898 5.166368 5.884266 4.010785 5.100904 6.033901 7.286988 0.000000 8.646661 3.953516 3.463789 5.410530 3.466137 4.670692 4.688212 2.188792 6.247971 5.948237 6.217540 5.932054 2.157233 1.096097 4.920817 2.735162 5.036232 7.726461 7.176816 4.135633 6.419923 7.381169 7.296012 6.846443 2.462807 0.000000 6.201403 4.671953 3.463842 4.939701 5.937016 2.174956 7.172130 3.943031 4.106227 7.321061 6.325707 2.724194 6.192981 5.382180 1.096150 3.438121 8.463338 5.064318 8.697707 2.180587 9.640816 9.749859 6.817642 2.477239 7.264085 6.000944 0.000000 8.739293 4.678384 3.465784 5.956461 4.950740 3.942586 6.384974 2.180224 6.228459 7.347588 7.140355 5.387482 4.115198 2.735640 3.440614 1.096141 7.111909 7.688743 8.733627 2.175360 8.506640 9.242293 8.101062 5.991261 4.799626 2.505272 4.344905 0.000000 7.995025 4.216774 5.193338 4.998696 2.791410 6.576887 2.195728 5.127028 6.443742 3.468436 4.678711 7.071266 2.685710 4.011700 7.633566 6.454837 1.093903 7.485092 3.921956 7.581476 2.148147 3.436709 5.609567 8.167686 1.987418 4.450153 8.655731 6.734828 0.000000 2.429407 4.220566 4.919319 2.828033 5.230858 4.574933 5.215251 6.337990 2.186969 4.158170 2.815803 3.325628 6.569475 7.026930 5.780673 7.239703 6.522173 1.099494 4.811769 7.005598 6.928162 6.185311 2.234118 3.599985 7.408185 8.112712 5.929838 8.297939 7.389685 0.000000 2.434453 4.674269 4.877531 3.498176 5.966436 4.035111 6.317300 6.283664 2.165907 5.485695 4.061753 2.595570 7.142084 7.277200 4.940998 6.876230 7.720019 1.098136 6.350199 6.311978 8.323051 7.719965 3.707554 2.322759 8.117082 8.319244 4.791007 7.971353 8.469848 1.806458 0.000000 4.957228 4.917236 6.333460 4.095328 4.678370 6.981892 3.477194 7.339596 5.075882 2.183488 2.695017 6.404549 5.979562 7.151510 8.398321 8.700276 3.924611 5.028839 1.096248 9.160888 3.441936 2.166839 2.423371 7.212818 6.207877 8.114419 9.016702 9.506736 5.018198 4.454251 6.083561 0.000000 8.258846 5.389815 3.949197 6.239397 6.234824 3.449754 7.663635 3.452595 5.907998 8.255206 7.615469 4.673030 5.894399 4.675632 2.177006 2.171805 8.701189 7.153829 9.690549 1.095081 10.037589 10.489642 8.363282 4.817743 6.806123 4.838216 2.507395 2.505462 8.574964 7.932661 7.091976 10.249322 0.000000 8.565864 5.948390 7.188585 6.227635 4.700962 8.444361 3.458506 7.405349 7.670357 3.936670 5.364175 8.611064 5.050630 6.420431 9.659953 8.788693 2.163506 8.347726 3.430313 9.810883 1.095504 2.189605 5.949960 9.667692 4.453888 6.916066 10.605364 9.155672 2.467289 8.008895 9.417655 4.343879 10.849063 0.000000 7.341940 6.231423 7.653293 5.907538 5.416860 8.627407 3.963988 8.305589 7.157805 3.458259 4.648411 8.367257 6.324813 7.684096 9.995028 9.730640 3.441661 7.387303 2.166308 10.485962 2.191451 1.095193 4.767743 9.301340 6.108631 8.436201 10.777709 10.333676 4.330794 6.853915 8.463629 2.505390 11.575884 2.517039 0.000000 C21H13Cl 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 0 287.67769999999985 AuxInfo=1/0/N:22,21,20,19,16,15,17,14,13,12,11,18,8,10,6,9,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:35ClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s5;s3;s4;s7;s4s10;s6s9;s5;s8s13;s6;s8;s7;s1s9;s10;s15s16;s17;s19s21;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3248588 0.2448889 0.1432460 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= 13203 NPrTT= 67661 LenC2= 11660 LenP2D= 37888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.12D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 245 245 246 246 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1266.74666901004 -1266.83457547439 -0.087906464351 -1266.93752331695 -0.102947842563 -1266.60466730734 0.332856009614 -1266.93550669893 -0.330839391592 -1266.97720163104 -0.041694932110 -1266.97743561556 -0.000233984515 -1266.97750190248 -0.000066286926 -1266.97750822688 -0.000006324398 -1266.97750964928 -0.000001422400 -1266.97761767076 -0.000108021480 -1266.97761775342 -0.000000082661 -1266.97761760503 0.000000148389 -1266.97761789990 -0.000000294861 -1266.97761791879 -0.000000018895 -1266.97761791959 -0.000000000797 -1266.97761791971 -0.000000000121 -1266.97761791969 0.000000000015 -1266.97761792 18 1.261477827365e+03 -6.380428933956e+03 2.144700544088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917005. IVT= 216140 IEndB= 216140 NGot= 4160749568 MDV= 3636123124 LenX= 3636123124 LenY= 3636058167 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= 32385 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711378. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.29D+03 3.53D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 4.23D+02 4.85D+00. 105 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 4.33D+00 2.01D-01. 105 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.76D-03 3.15D-03. 88 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.83D-07 4.39D-05. 18 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 3.78D-11 3.17D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 8.45D-15 6.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 529 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 432.649 -13.433 285.450 -1.216 -11.991 101.589 1088.411 -92.129 643.519 -0.370 -41.871 171.543 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2649.600S Mon May 8 18:02:35 2017 -100.67808 -9.95954 -9.93122 -9.92649 -9.92617 -9.92613 -9.92588 -9.92523 -9.92485 -9.92444 -9.92214 -9.92055 -9.91586 -9.91555 -9.91520 -9.91400 -9.91354 -9.91280 -9.91172 -9.91158 -9.91043 -9.91007 -9.15654 -6.98226 -6.96875 -6.96868 -0.82312 -0.79447 -0.78131 -0.75998 -0.74724 -0.72316 -0.70834 -0.69327 -0.68352 -0.66416 -0.64715 -0.61852 -0.58695 -0.57614 -0.57375 -0.54482 -0.54127 -0.51109 -0.48389 -0.48120 -0.46636 -0.45362 -0.43732 -0.42618 -0.42351 -0.41267 -0.40080 -0.38934 -0.38571 -0.38021 -0.37673 -0.37240 -0.36307 -0.35965 -0.35709 -0.35251 -0.34670 -0.33981 -0.32191 -0.31118 -0.30946 -0.30671 -0.29461 -0.28669 -0.27006 -0.25666 -0.24803 -0.24571 -0.23583 -0.23092 -0.21226 -0.18144 -0.10277 -0.06857 -0.06272 -0.04926 -0.02248 -0.00995 -0.00120 0.04795 0.06334 0.08504 0.09009 0.09535 0.10297 0.10995 0.11283 0.11495 0.12179 0.12688 0.13345 0.13816 0.14258 0.15689 0.16284 0.17026 0.17642 0.19139 0.19927 0.20224 0.20528 0.20851 0.21974 0.22188 0.23135 0.23705 0.24312 0.24905 0.25329 0.25524 0.26116 0.26893 0.27054 0.27514 0.28553 0.29139 0.29367 0.29722 0.30775 0.31019 0.31548 0.32482 0.32827 0.33195 0.33903 0.34065 0.34981 0.35465 0.35986 0.36227 0.36499 0.36742 0.36856 0.37209 0.37480 0.38383 0.38632 0.38913 0.39044 0.40196 0.40389 0.40599 0.41563 0.41750 0.42593 0.43133 0.43205 0.45351 0.46248 0.46538 0.47810 0.48671 0.49075 0.49967 0.50275 0.51803 0.52563 0.52705 0.54242 0.54884 0.56794 0.57199 0.59553 0.60064 0.60279 0.61570 0.62433 0.62696 0.63610 0.64225 0.65949 0.67188 0.67716 0.68119 0.69430 0.69849 0.70849 0.73320 0.74195 0.74797 0.76979 0.80658 0.82534 0.84013 0.86485 0.88098 0.90198 0.92222 0.94034 0.95601 0.96201 0.97053 0.97930 0.99472 0.99958 1.00233 1.01845 1.03116 1.03708 1.04381 1.08477 1.09279 1.10803 1.12321 1.15045 1.16493 1.17584 1.18591 1.19308 1.21208 1.23709 1.24488 1.26523 1.27428 1.29364 1.31017 1.36382 1.38208 1.41627 1.43992 1.44348 1.51047 5.91582 5.92755 5.93959 8.68483 22.23458 22.43968 22.48926 22.51168 22.54470 22.56864 22.58097 22.60907 22.62119 22.64041 22.64772 22.68161 22.69423 22.72020 22.75442 22.76254 22.77105 22.77979 22.79368 22.80392 22.82969 217.55804 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 Cl C C C 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 -0.087320 0.035774 -0.027356 0.389414 0.300728 0.511655 0.158252 0.497849 0.423057 0.503475 -0.808662 -0.761858 -0.446980 -0.517256 -0.483344 -0.459212 -0.349137 -0.846120 -0.477876 -0.246067 -0.258822 -0.250611 0.269210 0.242388 0.225986 0.238416 0.246888 0.244825 0.224607 0.274270 0.289798 0.252308 0.230621 0.229243 0.231858 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 Cl C C C C C C C C C C C C C C C C C C C C C -0.087320 0.035774 -0.027356 0.389414 0.300728 0.511655 0.158252 0.497849 0.423057 0.503475 -0.539452 -0.519470 -0.220994 -0.278839 -0.236456 -0.214387 -0.124530 -0.282051 -0.225568 -0.015446 -0.029578 -0.018753 0.00000 3.26387285e-01 -7.98517134e-01 -6.30764675e-01 4.32648951e+02 -1.34328677e+01 2.85450169e+02 -1.21635380e+00 -1.19905712e+01 1.01588741e+02 -12.4545 -4.4466 -0.0009 0.0008 0.0017 6.5773 48.4494 56.7873 66.8680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.4143 56.7849 66.8616 90.2457 151.4455 168.5233 201.6279 207.7519 271.8389 275.6231 293.9163 325.8965 338.1711 373.9031 407.4694 455.5618 461.7292 468.5100 511.5389 516.4749 521.8278 531.5808 557.8579 568.0695 574.9208 595.5592 626.4811 644.4731 677.8644 693.9274 702.5384 738.2076 762.1884 779.4124 786.0000 804.8282 838.1995 854.7935 863.1838 870.7305 879.9202 901.8104 922.4874 937.3878 946.8763 949.1367 963.5751 977.4747 988.5168 992.6116 1020.9342 1036.5291 1050.8704 1080.6389 1119.0395 1133.3260 1160.2795 1176.7929 1190.5972 1193.6206 1223.7320 1237.8462 1248.0836 1257.9565 1274.1440 1295.0431 1322.4104 1332.6983 1382.6740 1402.9313 1410.9887 1416.6965 1429.1607 1434.3917 1439.9647 1462.0697 1467.1123 1477.2625 1501.6588 1522.7926 1570.4783 1589.5383 1600.9639 1605.9214 1625.1045 1635.0259 3064.6484 3120.0387 3124.2546 3125.3935 3129.0802 3133.9611 3135.4830 3143.5755 3147.2054 3151.5510 3159.4918 3163.4829 3169.8521 6.9512 8.2300 6.0652 4.6014 5.7758 4.9385 4.2879 4.8448 3.1782 4.6882 4.2450 4.0883 6.2123 5.3394 4.1195 4.8995 3.8422 4.5873 3.4861 5.4919 5.3725 4.4909 3.4962 3.3707 5.1838 6.9151 5.8351 5.1123 5.5972 3.7741 4.8381 2.1262 1.4277 1.8509 1.6755 4.6427 5.3260 1.6029 1.9962 1.9135 4.0773 1.6317 1.7763 2.1723 2.2109 3.4178 1.4649 1.4052 1.4320 1.3625 5.0670 2.3823 3.6470 2.0533 1.5417 1.3605 1.3199 1.1161 1.2838 1.6517 1.3367 2.1308 1.1515 1.6543 1.8264 2.6740 2.5537 3.8063 2.1573 3.5983 4.7696 3.6088 2.7928 3.4065 4.3460 4.1646 1.2284 2.9054 4.6280 4.1226 5.6445 7.2764 5.8428 6.9089 6.3619 7.2935 1.0578 1.0918 1.0862 1.0864 1.0882 1.0916 1.0889 1.1060 1.0950 1.0948 1.0990 1.0978 1.0956 0.0096 0.0156 0.0160 0.0221 0.0781 0.0826 0.1027 0.1232 0.1384 0.2098 0.2161 0.2558 0.4186 0.4398 0.4030 0.5991 0.4826 0.5933 0.5375 0.8631 0.8619 0.7477 0.6410 0.6409 1.0095 1.4451 1.3493 1.2510 1.5153 1.0707 1.4069 0.6827 0.4887 0.6625 0.6099 1.7719 2.2047 0.6900 0.8763 0.8548 1.8600 0.7819 0.8906 1.1247 1.1679 1.8141 0.8013 0.7910 0.8245 0.7909 3.1117 1.5080 2.3729 1.4128 1.1375 1.0295 1.0469 0.9107 1.0722 1.3865 1.1794 1.9237 1.0568 1.5423 1.7470 2.6423 2.6311 3.9831 2.4299 4.1727 5.5948 4.2675 3.3608 4.1295 5.3094 5.2452 1.5578 3.7356 6.1488 5.6325 8.2024 10.8320 8.8233 10.4980 9.8991 11.4878 5.8537 6.2620 6.2467 6.2526 6.2774 6.3169 6.3072 6.4395 6.3901 6.4067 6.4638 6.4732 6.4862 0.5435 1.2752 1.0776 0.7548 2.3504 0.5773 1.8854 1.5704 0.7009 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