Gaussian 09 GINC-KIMIK2074 CBGUSER 000271866 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.19079999999985 0 1 AuxInfo=1/0/N:18,10,21,19,20,7,15,16,8,9,11,12,14,6,4,5,13,17,2,3,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:39OO1O1C3C3C3CC3C3CC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s4;s4;s7;s5s8;s5s9;s2s5;s1s13;s6;s6;s1s3s7;s10;s15;s16;s19s20;s7;s7;s10;s10;s8;s9;s11;s12;s14;s14;s15;s16;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9157.inp" -scrdir="/scratch/" chk=000271866.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271866 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 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 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 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 15 16 16 18 18 18 19 19 20 20 21 14 17 13 17 6 8 9 11 12 13 15 16 10 17 22 23 11 26 12 27 18 24 25 28 29 14 30 31 19 32 20 33 34 35 36 21 37 21 38 39 1.4416 1.3923 1.2084 1.206 1.4802 1.4053 1.4039 1.4023 1.4045 1.4929 1.4037 1.4037 1.5336 1.4978 1.115 1.1119 1.3951 1.0898 1.395 1.0899 1.5245 1.1086 1.1111 1.09 1.0942 1.5277 1.1091 1.106 1.3972 1.0892 1.3972 1.0891 1.097 1.0966 1.0962 1.3987 1.0891 1.3987 1.0891 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 8 11 11 12 4 4 15 10 10 10 17 17 22 4 4 11 4 4 12 7 7 7 18 18 24 5 5 8 5 5 9 2 2 5 1 1 1 13 13 30 6 6 19 6 6 20 1 1 3 10 10 10 34 34 35 15 15 21 16 16 21 19 19 20 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 17 8 9 9 12 13 13 15 16 16 17 22 23 22 23 23 11 26 26 12 27 27 18 24 25 24 25 25 8 28 28 9 29 29 5 14 14 13 30 31 30 31 31 19 32 32 20 33 33 3 7 7 34 35 36 35 36 36 21 37 37 21 38 38 20 39 39 117.3617 120.0954 120.1934 119.711 119.6322 122.4368 117.9235 120.0835 120.075 119.8416 111.2874 110.6878 111.0456 108.0674 110.6549 104.8733 120.1906 119.7573 120.0516 119.9716 119.9389 120.0848 111.3455 109.8416 109.5601 110.0816 110.1796 105.6769 120.1418 120.6433 119.2109 120.3441 119.27 120.3849 122.5543 121.6926 115.738 108.6449 110.2757 103.0721 111.6179 112.3049 110.5771 119.9255 119.9638 120.1088 119.926 119.9665 120.1064 121.0543 107.6987 131.2395 110.9602 111.8084 111.9045 107.1763 107.2985 107.4409 120.1825 119.8407 119.9768 120.1818 119.8451 119.9731 119.942 120.0279 120.0301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 14 14 8 8 9 9 6 6 9 9 6 6 8 8 12 12 13 13 11 11 13 13 11 11 12 12 4 4 16 16 4 4 15 15 17 17 17 22 22 22 23 23 23 10 10 22 22 23 23 4 4 26 26 4 4 27 27 7 7 7 24 24 24 25 25 25 2 2 2 5 5 5 6 6 32 32 6 6 33 33 15 15 37 37 16 16 38 38 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 14 14 14 17 17 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 11 11 11 11 12 12 12 12 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 30 31 3 7 15 16 15 16 11 26 11 26 12 27 12 27 8 28 8 28 9 29 9 29 2 14 2 14 19 32 19 32 20 33 20 33 18 24 25 18 24 25 18 24 25 1 3 1 3 1 3 5 28 5 28 5 29 5 29 34 35 36 34 35 36 34 35 36 1 30 31 1 30 31 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 39 -89.996 32.6301 150.6924 -9.6754 171.2132 -57.2341 122.7978 122.5973 -57.3707 -179.6672 0.065 0.5005 -179.7673 -179.8412 -0.6301 -0.0091 179.202 -0.6031 178.6669 -179.5911 -0.3211 1.0972 -178.5407 -179.8695 0.4926 154.3941 -26.9953 -24.6104 154.0003 -179.8825 -0.3882 0.0857 179.5799 -179.8766 -0.2565 0.1553 179.7754 175.5093 -62.2872 53.3751 55.3159 177.5194 -66.8183 -60.7424 61.4611 177.1234 148.3556 -30.6321 -89.9147 91.0976 24.3855 -154.6022 -0.192 -179.4724 -179.9234 0.7962 -0.7909 178.843 179.9993 -0.3669 179.5032 -60.8998 59.6867 57.4385 177.0355 -62.378 -58.7215 60.8755 -178.538 11.9598 -109.851 125.3147 -166.6639 71.5252 -53.309 -0.2334 179.7383 -179.7269 0.2447 -0.2495 179.7862 -179.8691 0.1667 0.1399 -179.8943 -179.8317 0.1341 0.1024 -179.8634 -179.9334 0.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 234 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 39 39 39 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= 67656 LenC2= 10112 LenP2D= 31917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.78D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00223 0.00332 0.00439 0.00573 0.00840 0.00941 0.01668 0.01725 0.01740 0.02026 0.02049 0.02051 0.02078 0.02085 0.02087 0.02092 0.02101 0.02106 0.02109 0.02111 0.02115 0.02117 0.02126 0.02154 0.02379 0.03338 0.03592 0.03687 0.04516 0.04854 0.05307 0.05531 0.05559 0.06062 0.07251 0.08231 0.09718 0.11628 0.12116 0.13299 0.13821 0.15859 0.15912 0.15991 0.15992 0.15998 0.15998 0.16000 0.16000 0.16003 0.16018 0.16054 0.16190 0.21880 0.21988 0.22001 0.22003 0.22090 0.22649 0.23035 0.23334 0.23777 0.24282 0.25002 0.25009 0.25040 0.25084 0.25244 0.25464 0.28176 0.29606 0.29812 0.30188 0.32121 0.32388 0.32484 0.32625 0.32718 0.32745 0.33085 0.33327 0.34040 0.34084 0.34157 0.34340 0.34815 0.34834 0.34851 0.34902 0.34918 0.34925 0.34962 0.35062 0.37695 0.40298 0.41485 0.41621 0.41630 0.44535 0.45020 0.45211 0.45413 0.45597 0.45890 0.46200 0.46502 0.47235 0.49422 0.86584 1.01412 RFO step: Lambda=-7.59218301D-09. 1 2 0.00061392 0.00000025 0.00000015 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 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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.76829 2.66839 2.38468 2.36081 2.81470 2.68989 2.69369 2.68691 2.68713 2.82552 2.68930 2.68898 2.91539 2.86172 2.09627 2.08970 2.65835 2.06969 2.65285 2.06986 2.91538 2.09174 2.08877 2.07001 2.06938 2.91658 2.09321 2.08334 2.66559 2.07097 2.66578 2.07071 2.08812 2.09078 2.09099 2.67278 2.07040 2.67284 2.07037 2.07012 2.01430 2.11210 2.11382 2.05726 2.06835 2.14491 2.06992 2.11019 2.11040 2.06259 1.97715 1.92362 1.94848 1.86174 1.89940 1.84695 2.11509 2.08473 2.08293 2.11351 2.08538 2.08379 1.95157 1.90904 1.90279 1.91925 1.92556 1.85292 2.10455 2.10659 2.07203 2.10761 2.06020 2.11530 2.13078 2.10125 2.05114 1.93496 1.92300 1.83896 1.90693 1.93956 1.91977 2.11078 2.08840 2.08342 2.11052 2.08838 2.08378 2.13693 1.92283 2.22342 1.93800 1.93958 1.94347 1.88029 1.88020 1.87952 2.09882 2.08940 2.09492 2.09907 2.08917 2.09492 2.08459 2.09935 2.09925 -1.40344 0.70973 2.77981 -0.16776 2.97888 -0.56467 2.57841 2.57541 -0.56470 3.13988 -0.03358 -0.00025 3.10948 -3.14046 -0.03318 -0.00033 3.10694 -0.00132 -3.13764 -3.13797 0.00889 0.00075 -3.12816 3.13761 0.00870 3.10986 -0.02417 -0.02679 3.12237 -3.13980 -0.03498 0.00035 3.10517 3.14144 -0.03482 0.00129 3.10822 3.07221 -1.08077 0.93834 0.98791 3.11812 -1.14596 -1.05938 1.07083 3.08993 2.83141 -0.30483 -1.33234 1.81461 0.65304 -2.48320 0.00108 3.13751 -3.10867 0.02775 0.00008 3.12858 -3.10723 0.02127 3.13846 -1.05206 1.04330 1.01411 3.10678 -1.08105 -1.02395 1.06873 -3.11910 0.12247 -2.00016 2.16148 -3.02656 1.13400 -0.98755 -0.00149 3.12991 -3.10641 0.02499 -0.00181 3.13077 -3.10882 0.02376 0.00098 -3.14120 -3.13039 0.01061 0.00065 -3.14035 -3.13190 0.01029 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00042 0.00054 0.00042 0.00053 0.00002 0.00002 -0.00006 -0.00006 -0.00007 0.00001 0.00001 0.00009 0.00024 0.00027 0.00024 0.00021 0.00023 0.00020 0.00028 0.00031 0.00028 0.00056 0.00049 0.00059 0.00052 0.00046 0.00039 0.00011 0.00004 0.00008 0.00002 0.00008 0.00006 0.00000 -0.00002 0.00007 0.00008 0.00010 0.00002 0.00004 0.00006 0.00005 0.00007 0.00009 -0.00016 -0.00017 -0.00015 -0.00027 -0.00028 -0.00027 0.00005 0.00002 0.00005 0.00002 0.00003 0.00005 -0.00004 -0.00003 0.00000 -0.00004 0.00003 -0.00001 -0.00004 0.00000 -0.00005 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00005 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00008 0.00004 -0.00005 -0.00009 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00005 0.00005 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00005 -0.00006 0.00012 -0.00002 -0.00004 -0.00007 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00006 0.00001 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00042 -0.00044 -0.00043 0.00037 0.00028 0.00007 0.00014 0.00018 0.00025 0.00001 0.00001 -0.00010 -0.00009 -0.00008 -0.00003 0.00003 0.00008 0.00001 0.00005 -0.00001 0.00004 -0.00007 -0.00006 -0.00006 -0.00004 0.00043 0.00053 0.00041 0.00052 0.00003 0.00001 -0.00004 -0.00006 -0.00004 0.00000 0.00003 0.00007 0.00041 0.00043 0.00042 0.00035 0.00038 0.00036 0.00041 0.00043 0.00041 0.00028 0.00019 0.00033 0.00023 0.00022 0.00012 0.00008 0.00004 0.00008 0.00003 0.00006 0.00004 0.00001 0.00000 -0.00005 -0.00003 -0.00002 -0.00009 -0.00007 -0.00007 -0.00007 -0.00005 -0.00004 -0.00003 -0.00004 -0.00002 -0.00013 -0.00014 -0.00012 0.00002 0.00001 0.00005 0.00003 0.00000 0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00004 -0.00002 2.76827 2.66838 2.38466 2.36084 2.81471 2.68991 2.69370 2.68690 2.68714 2.82557 2.68932 2.68898 2.91536 2.86174 2.09628 2.08973 2.65834 2.06968 2.65285 2.06986 2.91541 2.09173 2.08876 2.07000 2.06938 2.91659 2.09321 2.08333 2.66559 2.07097 2.66578 2.07071 2.08811 2.09077 2.09099 2.67278 2.07040 2.67284 2.07037 2.07012 2.01432 2.11212 2.11381 2.05725 2.06835 2.14492 2.06991 2.11021 2.11039 2.06259 1.97715 1.92364 1.94856 1.86177 1.89936 1.84686 2.11510 2.08472 2.08293 2.11351 2.08536 2.08381 1.95153 1.90909 1.90279 1.91926 1.92558 1.85289 2.10455 2.10661 2.07201 2.10761 2.06018 2.11532 2.13078 2.10130 2.05108 1.93508 1.92299 1.83893 1.90686 1.93953 1.91981 2.11079 2.08839 2.08343 2.11052 2.08836 2.08379 2.13693 1.92279 2.22345 1.93801 1.93958 1.94341 1.88030 1.88021 1.87955 2.09882 2.08941 2.09491 2.09906 2.08917 2.09491 2.08459 2.09935 2.09925 -1.40386 0.70929 2.77938 -0.16739 2.97916 -0.56460 2.57855 2.57559 -0.56445 3.13989 -0.03357 -0.00035 3.10939 -3.14053 -0.03321 -0.00030 3.10702 -0.00131 -3.13759 -3.13798 0.00893 0.00067 -3.12822 3.13755 0.00866 3.11029 -0.02364 -0.02638 3.12289 -3.13977 -0.03497 0.00031 3.10511 3.14140 -0.03482 0.00132 3.10828 3.07262 -1.08033 0.93875 0.98826 3.11850 -1.14560 -1.05898 1.07126 3.09034 2.83169 -0.30465 -1.33201 1.81484 0.65326 -2.48308 0.00117 3.13755 -3.10860 0.02778 0.00013 3.12862 -3.10722 0.02127 3.13841 -1.05209 1.04327 1.01402 3.10671 -1.08112 -1.02402 1.06868 -3.11915 0.12244 -2.00019 2.16146 -3.02669 1.13386 -0.98767 -0.00147 3.12992 -3.10637 0.02502 -0.00181 3.13080 -3.10886 0.02375 0.00099 -3.14122 -3.13037 0.01060 0.00063 -3.14034 -3.13194 0.01027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.003282 0.000614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.518396e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 15 16 16 18 18 18 19 19 20 20 21 14 17 13 17 6 8 9 11 12 13 15 16 10 17 22 23 11 26 12 27 18 24 25 28 29 14 30 31 19 32 20 33 34 35 36 21 37 21 38 39 1.4649 1.412 1.2619 1.2493 1.4895 1.4234 1.4254 1.4219 1.422 1.4952 1.4231 1.4229 1.5428 1.5144 1.1093 1.1058 1.4067 1.0952 1.4038 1.0953 1.5428 1.1069 1.1053 1.0954 1.0951 1.5434 1.1077 1.1025 1.4106 1.0959 1.4107 1.0958 1.105 1.1064 1.1065 1.4144 1.0956 1.4144 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 6 6 8 11 11 12 4 4 15 10 10 10 17 17 22 4 4 11 4 4 12 7 7 7 18 18 24 5 5 8 5 5 9 2 2 5 1 1 1 13 13 30 6 6 19 6 6 20 1 1 3 10 10 10 34 34 35 15 15 21 16 16 21 19 19 20 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 17 8 9 9 12 13 13 15 16 16 17 22 23 22 23 23 11 26 26 12 27 27 18 24 25 24 25 25 8 28 28 9 29 29 5 14 14 13 30 31 30 31 31 19 32 32 20 33 33 3 7 7 34 35 36 35 36 36 21 37 37 21 38 38 20 39 39 115.4107 121.0147 121.1129 117.8724 118.5075 122.8941 118.5979 120.9047 120.9173 118.178 113.2824 110.2151 111.6397 106.6696 108.8279 105.8223 121.1859 119.4463 119.343 121.0953 119.4834 119.3924 111.8169 109.3802 109.0217 109.9647 110.3265 106.1647 120.5818 120.6987 118.7188 120.7571 118.041 121.1979 122.0844 120.3926 117.5216 110.8652 110.1799 105.3648 109.2593 111.1284 109.9948 120.939 119.6566 119.3713 120.9238 119.6552 119.3915 122.4368 110.17 127.3924 111.0392 111.1296 111.3527 107.7328 107.7275 107.6883 120.2536 119.7139 120.0299 120.2676 119.7004 120.0301 119.438 120.2841 120.2779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 14 14 8 8 9 9 6 6 9 9 6 6 8 8 12 12 13 13 11 11 13 13 11 11 12 12 4 4 16 16 4 4 15 15 17 17 17 22 22 22 23 23 23 10 10 22 22 23 23 4 4 26 26 4 4 27 27 7 7 7 24 24 24 25 25 25 2 2 2 5 5 5 6 6 32 32 6 6 33 33 15 15 37 37 16 16 38 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 14 14 14 17 17 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 11 11 11 11 12 12 12 12 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 13 30 31 3 7 15 16 15 16 11 26 11 26 12 27 12 27 8 28 8 28 9 29 9 29 2 14 2 14 19 32 19 32 20 33 20 33 18 24 25 18 24 25 18 24 25 1 3 1 3 1 3 5 28 5 28 5 29 5 29 34 35 36 34 35 36 34 35 36 1 30 31 1 30 31 21 37 21 37 21 38 21 38 20 39 20 39 19 39 19 -80.4109 40.6647 159.2713 -9.6117 170.677 -32.353 147.7319 147.5601 -32.355 179.9018 -1.924 -0.014 178.1601 -179.9348 -1.9011 -0.0191 178.0147 -0.0755 -179.7736 -179.7924 0.5095 0.0427 -179.2305 179.772 0.4987 178.1817 -1.3846 -1.535 178.8987 -179.8972 -2.0042 0.0202 177.9132 179.9915 -1.9949 0.0741 178.0877 176.0246 -61.9233 53.7627 56.6031 178.6552 -65.6588 -60.6982 61.3539 177.0399 162.2277 -17.4656 -76.3374 103.9693 37.4162 -142.277 0.0621 179.7661 -178.1139 1.59 0.0043 179.2544 -178.0312 1.2189 179.8203 -60.2784 59.7766 58.1041 178.0054 -61.9396 -58.6678 61.2336 -178.7114 7.0169 -114.6005 123.8436 -173.4091 64.9736 -56.5824 -0.0855 179.3307 -177.9844 1.4318 -0.1037 179.38 -178.1224 1.3613 0.0562 -179.9777 -179.3581 0.6079 0.0375 -179.9286 -179.4445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 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0.000000 2.400373 4.003229 2.480273 8.700961 5.849683 10.185551 0.000000 5.836608 4.871379 6.366935 1.423431 2.456789 2.535655 8.018780 0.000000 6.262986 4.255385 6.655407 1.425440 2.456511 2.538619 8.104673 2.440323 0.000000 3.762974 5.193287 2.936076 9.799777 7.012715 11.263216 1.542757 9.121182 9.202971 0.000000 4.431500 3.708127 5.068936 2.465523 1.421851 3.830503 6.630406 1.406736 2.818828 7.760233 0.000000 4.982782 2.851943 5.429873 2.463652 1.421969 3.829389 6.736889 2.816486 1.403830 7.859120 2.444093 0.000000 2.477618 1.261917 3.284013 4.361694 1.495203 5.851080 4.375442 3.844980 3.807950 5.594266 2.562509 2.508588 0.000000 1.464918 2.438273 2.731207 5.284468 2.598144 6.738848 3.748545 4.392397 5.054605 4.977122 2.985849 3.898157 1.543388 0.000000 8.824074 7.557866 9.059018 2.534008 5.231297 1.423118 10.913016 3.031110 3.773499 11.913008 4.413152 4.950602 6.701611 7.380666 0.000000 9.046020 7.246082 9.533554 2.534016 5.232995 1.422945 11.051925 3.771362 3.034351 12.176971 4.953251 4.413876 6.687068 7.729417 2.441826 0.000000 1.412049 3.087630 1.249289 7.356157 4.555674 8.827624 1.514356 6.614604 6.871321 2.553481 5.234473 5.558389 3.156111 2.432098 9.482079 9.774692 0.000000 4.945045 6.284401 4.447403 11.126533 8.298978 12.602311 2.555243 10.497108 10.444668 1.542753 9.124654 9.067007 6.835841 6.281557 13.322031 13.444536 3.915466 0.000000 10.229587 8.913839 10.452037 3.831062 6.611436 2.465583 12.320683 4.417429 4.957013 13.313811 5.811242 6.229088 8.091435 8.785808 1.410571 2.820610 10.890960 14.723700 0.000000 10.421630 8.651138 10.866373 3.831011 6.612793 2.465333 12.444063 4.954636 4.420433 13.550882 6.231276 5.811706 8.079428 9.080753 2.820247 1.410672 11.146887 14.834937 2.442830 0.000000 10.963087 9.405547 11.288420 4.344308 7.211517 2.854835 13.034028 5.222434 5.225175 14.083096 6.599165 6.598294 8.705823 9.556806 2.449596 2.449881 11.660569 15.437983 1.414376 1.414405 0.000000 2.756908 3.647516 3.055831 8.642818 5.793567 10.127004 1.109297 8.117118 7.890574 2.189373 6.762410 6.491038 4.308518 4.036755 10.976187 10.872271 2.118387 2.782220 12.369790 12.277795 12.974989 0.000000 2.491856 4.564193 3.261963 9.101535 6.256174 10.584229 1.105823 8.325866 8.590600 2.204812 6.920563 7.239953 4.795251 3.945734 11.300560 11.455519 2.144061 2.834955 12.708289 12.846299 13.430346 1.767006 0.000000 3.986154 5.773369 3.021439 10.037604 7.313697 11.479773 2.176847 9.235127 9.582991 1.106901 7.880785 8.288998 5.959047 5.111397 12.012744 12.487845 2.819806 2.184366 13.410417 13.838020 14.270807 3.099488 2.547598 0.000000 4.114111 5.031421 2.725912 9.556498 6.859726 10.991192 2.171045 8.978757 8.898214 1.105332 7.675619 7.583867 5.517635 5.125217 11.635724 11.890215 2.750699 2.187819 13.017301 13.245792 13.773064 2.550720 3.103823 1.768679 0.000000 6.468758 5.834000 7.011797 2.181401 3.443525 2.748588 8.710341 1.095232 3.436202 9.787964 2.165281 3.911383 4.724933 5.010226 2.756944 4.060090 7.280421 11.194001 4.050403 5.028706 5.031940 8.906275 8.946826 9.799221 9.692170 0.000000 7.145505 4.900809 7.455628 2.183684 3.443292 2.753283 8.845989 3.436180 1.095322 9.911244 3.913761 2.163281 4.671285 6.020810 4.063806 2.762506 7.684047 11.097411 5.032929 4.055614 5.036740 8.534020 9.383069 10.363141 9.540913 4.347341 0.000000 4.063406 4.065461 4.794039 3.446030 2.193590 4.693454 6.334297 2.158630 3.914015 7.440703 1.095400 3.446262 2.810670 2.620767 5.061332 5.885331 4.922619 8.828724 6.433460 7.099901 7.341346 6.627833 6.513468 7.428926 7.462955 2.469942 5.008969 0.000000 5.028608 2.496658 5.401843 3.461661 2.164538 4.718934 6.480211 3.911320 2.182324 7.571401 3.427907 1.095070 2.674982 4.207486 5.903924 5.099094 5.467936 8.671135 7.123871 6.472644 7.374295 6.074327 7.056604 8.131169 7.241419 5.006204 2.508785 4.343008 0.000000 2.119544 3.116744 2.421290 5.332244 2.904617 6.730722 4.062808 4.329495 5.264767 5.029122 2.990073 4.235865 2.176414 1.107677 7.189653 7.854960 2.590931 6.464531 8.591829 9.156019 9.488806 4.543627 4.360054 4.979798 5.075306 4.829973 6.260803 2.458775 4.658644 0.000000 2.053589 3.184564 3.741441 5.266556 2.870467 6.659766 4.449537 4.248898 5.222460 5.759885 2.914790 4.212254 2.196385 1.102455 7.271668 7.640095 3.297956 6.980922 8.647163 8.958968 9.413274 4.746468 4.397798 5.830364 6.045863 4.726058 6.235059 2.362412 4.662803 1.810380 0.000000 8.392772 7.392623 8.511339 2.750007 5.041361 2.183958 10.473112 2.759812 4.063210 11.408049 4.047467 5.026509 6.436861 6.934619 1.095909 3.438478 9.000873 12.860363 2.169588 3.915732 3.437465 10.639544 10.851922 11.419577 11.143451 2.267862 4.564125 4.521868 6.038572 6.606303 6.840395 0.000000 8.798389 6.820248 9.399353 2.750013 5.044577 2.183672 10.732262 4.062102 2.762673 11.902427 5.030680 4.049610 6.410314 7.575250 3.438404 1.095770 9.545640 13.092983 3.916010 2.169784 3.437731 10.451868 11.134135 12.300796 11.626353 4.561917 2.272604 6.030023 4.565538 7.838847 7.506311 4.350536 0.000000 5.880024 7.172275 5.062315 11.930964 9.145156 13.391459 3.519006 11.300638 11.257442 2.196611 9.945600 9.899258 7.714256 7.155888 14.062007 14.263360 4.739907 1.104988 15.456633 15.640458 16.205112 3.803252 3.847275 2.526353 2.534654 11.980734 11.895077 9.636745 9.500046 7.219801 7.898243 13.562651 13.942721 0.000000 5.168285 6.093801 4.806060 11.107370 8.288783 12.580230 2.824122 10.600987 10.304173 2.198815 9.251162 8.911785 6.824798 6.493179 13.397058 13.323322 4.215278 1.106394 14.787480 14.720977 15.411881 2.595494 3.203082 3.110255 2.553034 11.376357 10.872776 9.073482 8.396239 6.804952 7.215205 13.018218 12.891633 1.786011 0.000000 5.059198 6.719110 4.979770 11.522080 8.665825 13.007639 2.823605 10.815293 10.900791 2.201713 9.417852 9.518842 7.183610 6.475965 13.723808 13.858180 4.256989 1.106503 15.132891 15.255030 15.856920 3.134967 2.653887 2.556316 3.114351 11.462881 11.602119 9.039459 9.176061 6.728816 7.026534 13.253016 13.502175 1.786038 1.786727 0.000000 10.849207 9.701650 10.978200 4.705627 7.367577 3.453837 12.941042 5.082121 5.897725 13.879126 6.449975 7.108704 8.817295 9.390429 2.173043 3.916166 11.477688 15.326064 1.095608 3.437693 2.179867 13.064716 13.320273 13.900864 13.581387 4.543932 6.037133 6.946741 8.036051 9.095360 9.240327 2.491254 5.011613 16.023787 15.451963 15.731500 0.000000 11.168434 9.270289 11.674441 4.705560 7.369763 3.453517 13.150087 5.895768 5.084942 14.283563 7.111698 6.451218 8.797783 9.875652 3.915796 2.172975 11.907634 15.517625 3.437681 1.095593 2.179882 12.910393 13.552916 14.629222 13.972447 6.033529 4.548700 8.016115 6.990757 10.026619 9.750967 5.011322 2.491380 16.340749 15.340804 15.940600 4.346377 0.000000 12.053792 10.493611 12.363078 5.439768 8.306977 3.950295 14.127726 6.292880 6.295450 15.168597 7.678380 7.677460 9.801260 10.643372 3.442917 3.443115 12.750223 16.527818 2.182469 2.182430 1.095460 14.068537 14.523390 15.348014 14.847840 6.038728 6.043218 8.393573 8.427828 10.560837 10.484325 4.341439 4.341635 17.288322 16.500527 16.950743 2.515123 2.515045 0.000000 1.4621235 0.0831650 0.0811917 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 67656 LenC2= 10067 LenP2D= 31748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.45D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -920.785268232957 -920.781954815096 0.003313417861 -921.049771697661 -0.267816882566 -921.065225384497 -0.015453686835 -921.179129621289 -0.113904236792 -921.182350497557 -0.003220876268 -921.183176877810 -0.000826380253 -921.183334733268 -0.000157855458 -921.183346426819 -0.000011693551 -921.183412815595 -0.000066388777 -921.183416891884 -0.000004076288 -921.183415585048 0.000001306836 -921.183417329836 -0.000001744788 -921.183417352421 -0.000000022585 -921.183417353581 -0.000000001160 -921.183417353623 -0.000000000042 -921.183417353650 -0.000000000027 -921.183417353650 0.000000000000 -921.183417354 18 9.176469303487e+02 -5.070620315269e+03 1.770050664400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07024662e+00 4.52680435e-01 7.42664887e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 -0.003048505 -0.004820097 0.016612280 -0.035403149 -0.064140925 -0.020986967 0.006194867 0.031099533 -0.060803245 0.011019145 0.002461276 -0.000239130 -0.009538679 -0.004045151 -0.000761101 -0.010475696 -0.000656249 0.000233325 -0.009679226 -0.005154208 0.000566993 0.000727887 0.006348829 -0.003390297 -0.001037428 -0.007451035 0.002937297 -0.000600649 0.002827133 -0.006925083 -0.003511173 0.009698129 0.001326048 -0.000759356 -0.011962306 0.000017470 0.037701288 0.058581819 0.017509091 -0.001826902 0.008847646 0.008268025 -0.001716972 0.005355436 -0.004345585 -0.000733377 -0.005547356 0.004299978 -0.005500738 -0.028724414 0.052103687 -0.006460278 0.000672679 -0.001252631 0.004591859 0.005146311 -0.008242791 0.005537260 -0.004379350 0.008055958 0.010946128 0.000857977 -0.000181722 -0.000038208 0.004087845 -0.001274115 0.003140097 0.002393077 -0.005027712 0.000535734 -0.000842209 0.000651383 0.000376796 -0.000677309 0.002949209 0.002288165 0.002962225 -0.000140435 0.002681952 -0.002484786 -0.000034668 -0.002197263 0.003107818 0.000149149 -0.001757820 0.000056400 -0.000107726 0.001884882 -0.000924491 0.000335450 0.006397760 0.000715175 -0.004651017 -0.002891977 0.001078080 -0.003204843 -0.002674212 -0.001513556 0.003358975 -0.004822069 0.002353824 -0.001973532 0.001366961 -0.005805459 -0.002466342 -0.000257350 -0.000202490 0.006754552 0.002168713 0.001801539 -0.003588683 0.002532734 -0.001475349 0.003538256 0.004838800 0.000353985 -0.000069499 0.064140925 0.013554053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -921.200768202165 -921.200796938260 -0.000028736095 -921.200795398991 0.000001539269 -921.200783472785 0.000011926206 -921.200799674061 -0.000016201276 -921.200799603814 0.000000070248 -921.200799734467 -0.000000130653 -921.200799738000 -0.000000003533 -921.200799738400 -0.000000000400 -921.200799738436 -0.000000000036 -921.200799738416 0.000000000020 -921.200799738 11 9.165818528135e+02 -5.042249503928e+03 1.756530968631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13242 0.85925 0.95197 0.90277 0.99398 1.25051 1.16938 0.19972 0.44450 0.34931 1.13255 0.85913 0.97807 0.86942 1.27914 1.12192 0.95954 0.39060 0.26595 0.34968 1.13253 0.85915 0.97668 0.85584 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0.000001818 0.000001748 0.000002641 0.000000641 -0.000001542 -0.000002434 0.000001339 0.000002801 0.000000236 -0.000005637 -0.000003005 -0.000001181 -0.000003216 0.000001755 -0.000001459 -0.000002888 -0.000002426 -0.000003443 0.000000903 -0.000001258 0.000002050 -0.000000399 0.000004720 0.000000961 0.000002894 -0.000000088 0.000003661 0.000005331 0.000001167 0.000000640 -0.000001131 -0.000002814 0.000001215 0.000000795 -0.000001408 0.000000561 0.000000015 -0.000002515 264.19079999999985 AuxInfo=1/0/N:18,10,21,19,20,7,15,16,8,9,11,12,14,6,4,5,13,17,2,3,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:39OO1O1C3C3C3CC3C3CC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s4;s4;s7;s5s8;s5s9;s2s5;s1s13;s6;s6;s1s3s7;s10;s15;s16;s19s20;s7;s7;s10;s10;s8;s9;s11;s12;s14;s14;s15;s16;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000271866 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:18,10,21,19,20,7,15,16,8,9,11,12,14,6,4,5,13,17,2,3,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:39OO1O1C3C3C3CC3C3CC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s4;s4;s7;s5s8;s5s9;s2s5;s1s13;s6;s6;s1s3s7;s10;s15;s16;s19s20;s7;s7;s10;s10;s8;s9;s11;s12;s14;s14;s15;s16;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10015.inp" -scrdir="/scratch/" chk=000271866-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271866 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 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 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 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 (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| 0.000105 0.000032 0.091803 0.027534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.823279e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1447.9358983963 246 576 246 75 75 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 39 39 39 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 0 264.19079999999985 AuxInfo=1/0/N:18,10,21,19,20,7,15,16,8,9,11,12,14,6,4,5,13,17,2,3,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:39OO1O1C3C3C3CC3C3CC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s4;s4;s7;s5s8;s5s9;s2s5;s1s13;s6;s6;s1s3s7;s10;s15;s16;s19s20;s7;s7;s10;s10;s8;s9;s11;s12;s14;s14;s15;s16;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.722179 0.000000 2.333875 3.330117 0.000000 6.653358 5.121308 7.089134 0.000000 3.851503 2.415058 4.469612 2.867212 0.000000 8.126772 6.581378 8.512692 1.489473 4.356684 0.000000 2.400373 4.003229 2.480273 8.700961 5.849683 10.185552 0.000000 5.836608 4.871379 6.366935 1.423431 2.456789 2.535655 8.018780 0.000000 6.262987 4.255385 6.655406 1.425440 2.456512 2.538619 8.104673 2.440324 0.000000 3.762974 5.193287 2.936076 9.799777 7.012715 11.263216 1.542757 9.121182 9.202972 0.000000 4.431499 3.708126 5.068935 2.465523 1.421851 3.830504 6.630406 1.406736 2.818828 7.760233 0.000000 4.982783 2.851943 5.429872 2.463652 1.421970 3.829389 6.736890 2.816486 1.403830 7.859121 2.444092 0.000000 2.477618 1.261917 3.284013 4.361694 1.495203 5.851080 4.375442 3.844980 3.807950 5.594266 2.562509 2.508588 0.000000 1.464919 2.438273 2.731206 5.284467 2.598143 6.738847 3.748545 4.392397 5.054605 4.977122 2.985848 3.898157 1.543388 0.000000 8.824074 7.557866 9.059018 2.534008 5.231297 1.423119 10.913017 3.031110 3.773499 11.913008 4.413153 4.950602 6.701612 7.380665 0.000000 9.046020 7.246082 9.533553 2.534015 5.232995 1.422944 11.051925 3.771362 3.034351 12.176971 4.953251 4.413876 6.687068 7.729417 2.441826 0.000000 1.412049 3.087630 1.249289 7.356158 4.555673 8.827624 1.514356 6.614605 6.871321 2.553481 5.234473 5.558390 3.156112 2.432098 9.482079 9.774693 0.000000 4.945045 6.284401 4.447403 11.126533 8.298977 12.602311 2.555242 10.497108 10.444667 1.542752 9.124653 9.067007 6.835841 6.281557 13.322031 13.444535 3.915465 0.000000 10.229587 8.913839 10.452037 3.831062 6.611437 2.465583 12.320683 4.417429 4.957013 13.313811 5.811243 6.229087 8.091436 8.785808 1.410571 2.820610 10.890960 14.723700 0.000000 10.421630 8.651138 10.866373 3.831012 6.612794 2.465334 12.444064 4.954636 4.420434 13.550883 6.231277 5.811707 8.079428 9.080754 2.820248 1.410673 11.146887 14.834937 2.442830 0.000000 10.963087 9.405547 11.288420 4.344308 7.211518 2.854836 13.034029 5.222434 5.225175 14.083097 6.599165 6.598294 8.705823 9.556806 2.449597 2.449881 11.660569 15.437983 1.414376 1.414405 0.000000 2.756907 3.647516 3.055831 8.642817 5.793567 10.127004 1.109298 8.117118 7.890574 2.189374 6.762409 6.491037 4.308518 4.036755 10.976187 10.872270 2.118387 2.782220 12.369790 12.277795 12.974989 0.000000 2.491856 4.564192 3.261963 9.101535 6.256174 10.584229 1.105822 8.325866 8.590600 2.204811 6.920562 7.239953 4.795252 3.945734 11.300560 11.455519 2.144061 2.834954 12.708290 12.846299 13.430346 1.767005 0.000000 3.986154 5.773368 3.021440 10.037604 7.313697 11.479773 2.176847 9.235127 9.582992 1.106900 7.880785 8.288998 5.959048 5.111397 12.012744 12.487845 2.819806 2.184366 13.410418 13.838021 14.270807 3.099488 2.547598 0.000000 4.114111 5.031421 2.725912 9.556498 6.859726 10.991191 2.171045 8.978757 8.898214 1.105332 7.675619 7.583868 5.517636 5.125217 11.635724 11.890215 2.750699 2.187819 13.017301 13.245792 13.773064 2.550720 3.103822 1.768679 0.000000 6.468759 5.834000 7.011797 2.181401 3.443526 2.748588 8.710341 1.095232 3.436203 9.787964 2.165281 3.911384 4.724933 5.010226 2.756944 4.060090 7.280421 11.194001 4.050404 5.028707 5.031941 8.906275 8.946826 9.799221 9.692170 0.000000 7.145505 4.900809 7.455627 2.183684 3.443293 2.753283 8.845989 3.436180 1.095321 9.911245 3.913761 2.163281 4.671285 6.020810 4.063806 2.762506 7.684047 11.097411 5.032929 4.055614 5.036740 8.534020 9.383069 10.363141 9.540913 4.347341 0.000000 4.063406 4.065460 4.794038 3.446029 2.193589 4.693454 6.334298 2.158630 3.914014 7.440703 1.095399 3.446261 2.810670 2.620766 5.061332 5.885330 4.922619 8.828723 6.433460 7.099902 7.341346 6.627833 6.513469 7.428926 7.462954 2.469942 5.008969 0.000000 5.028609 2.496658 5.401842 3.461661 2.164538 4.718933 6.480212 3.911320 2.182324 7.571402 3.427907 1.095070 2.674981 4.207486 5.903924 5.099094 5.467937 8.671135 7.123871 6.472644 7.374295 6.074327 7.056605 8.131169 7.241419 5.006204 2.508785 4.343007 0.000000 2.119544 3.116743 2.421289 5.332244 2.904616 6.730722 4.062808 4.329495 5.264768 5.029121 2.990073 4.235865 2.176415 1.107677 7.189653 7.854960 2.590930 6.464531 8.591830 9.156019 9.488806 4.543626 4.360054 4.979798 5.075306 4.829973 6.260803 2.458776 4.658644 0.000000 2.053589 3.184564 3.741440 5.266557 2.870467 6.659767 4.449537 4.248898 5.222461 5.759885 2.914790 4.212254 2.196385 1.102455 7.271669 7.640095 3.297956 6.980921 8.647163 8.958969 9.413275 4.746467 4.397798 5.830364 6.045863 4.726059 6.235059 2.362413 4.662803 1.810380 0.000000 8.392772 7.392622 8.511338 2.750007 5.041361 2.183958 10.473112 2.759811 4.063209 11.408049 4.047467 5.026508 6.436861 6.934618 1.095909 3.438478 9.000873 12.860362 2.169589 3.915733 3.437466 10.639543 10.851921 11.419576 11.143450 2.267862 4.564124 4.521867 6.038572 6.606303 6.840395 0.000000 8.798389 6.820248 9.399352 2.750013 5.044577 2.183672 10.732262 4.062102 2.762672 11.902427 5.030680 4.049610 6.410314 7.575249 3.438403 1.095770 9.545640 13.092983 3.916010 2.169783 3.437730 10.451867 11.134135 12.300796 11.626353 4.561917 2.272604 6.030022 4.565537 7.838847 7.506311 4.350535 0.000000 5.880024 7.172275 5.062315 11.930965 9.145155 13.391459 3.519006 11.300638 11.257442 2.196611 9.945600 9.899258 7.714256 7.155889 14.062007 14.263360 4.739907 1.104988 15.456633 15.640459 16.205112 3.803253 3.847274 2.526352 2.534654 11.980735 11.895077 9.636745 9.500047 7.219801 7.898243 13.562650 13.942720 0.000000 5.168285 6.093800 4.806060 11.107370 8.288782 12.580230 2.824122 10.600987 10.304172 2.198816 9.251161 8.911784 6.824797 6.493179 13.397058 13.323322 4.215278 1.106394 14.787480 14.720977 15.411880 2.595494 3.203081 3.110255 2.553034 11.376357 10.872776 9.073482 8.396239 6.804951 7.215204 13.018217 12.891632 1.786011 0.000000 5.059198 6.719111 4.979770 11.522080 8.665824 13.007639 2.823604 10.815293 10.900791 2.201713 9.417852 9.518842 7.183610 6.475966 13.723808 13.858180 4.256988 1.106503 15.132892 15.255031 15.856921 3.134968 2.653887 2.556315 3.114351 11.462881 11.602120 9.039459 9.176061 6.728816 7.026533 13.253015 13.502174 1.786038 1.786727 0.000000 10.849207 9.701649 10.978200 4.705626 7.367577 3.453837 12.941042 5.082120 5.897724 13.879126 6.449975 7.108704 8.817295 9.390428 2.173042 3.916166 11.477688 15.326063 1.095607 3.437693 2.179867 13.064716 13.320272 13.900864 13.581387 4.543931 6.037133 6.946740 8.036050 9.095359 9.240327 2.491254 5.011612 16.023787 15.451963 15.731500 0.000000 11.168434 9.270289 11.674440 4.705560 7.369764 3.453517 13.150087 5.895768 5.084942 14.283563 7.111698 6.451218 8.797783 9.875652 3.915797 2.172976 11.907634 15.517625 3.437680 1.095592 2.179882 12.910393 13.552916 14.629222 13.972447 6.033529 4.548700 8.016114 6.990757 10.026619 9.750968 5.011322 2.491381 16.340749 15.340804 15.940600 4.346377 0.000000 12.053792 10.493611 12.363078 5.439768 8.306977 3.950296 14.127726 6.292880 6.295450 15.168597 7.678381 7.677460 9.801260 10.643372 3.442917 3.443115 12.750223 16.527818 2.182468 2.182430 1.095460 14.068537 14.523390 15.348015 14.847840 6.038728 6.043218 8.393573 8.427828 10.560838 10.484325 4.341440 4.341635 17.288323 16.500527 16.950743 2.515124 2.515045 0.000000 C18H18O3 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 0 264.19079999999985 AuxInfo=1/0/N:18,10,21,19,20,7,15,16,8,9,11,12,14,6,4,5,13,17,2,3,1/E:(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:39OO1O1C3C3C3CC3C3CC3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s4;s4;s7;s5s8;s5s9;s2s5;s1s13;s6;s6;s1s3s7;s10;s15;s16;s19s20;s7;s7;s10;s10;s8;s9;s11;s12;s14;s14;s15;s16;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4621237 0.0831650 0.0811917 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= 67656 LenC2= 10067 LenP2D= 31748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.45D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -920.809132787022 -920.926341072488 -0.117208285466 -921.009528670364 -0.083187597876 -920.492651659743 0.516877010620 -921.162549550532 -0.669897890788 -921.198696740405 -0.036147189873 -921.200635218506 -0.001938478102 -921.200750298197 -0.000115079691 -921.200772194758 -0.000021896561 -921.200777728157 -0.000005533398 -921.200811381976 -0.000033653819 -921.200814575686 -0.000003193710 -921.200812535784 0.000002039902 -921.200815070915 -0.000002535131 -921.200815081791 -0.000000010876 -921.200815082266 -0.000000000475 -921.200815082429 -0.000000000163 -921.200815082429 0.000000000000 -921.200815082 18 9.165818915460e+02 -5.042249611078e+03 1.756531006053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 8.43D+02 2.34D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.11D+02 3.39D+00. 117 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 5.35D-01 6.72D-02. 117 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 3.16D-04 1.12D-03. 82 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 6.66D-08 1.94D-05. 7 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 9.52D-12 3.23D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.57D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 559 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.000 12.864 178.535 10.489 0.465 116.685 593.094 42.473 387.364 25.699 0.857 214.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3347.400S 2018-03-15T09:27:01.000+01:00 -18.80355 -18.76281 -18.75766 -10.02440 -9.99774 -9.96563 -9.93916 -9.93153 -9.93152 -9.93054 -9.92416 -9.92221 -9.92184 -9.91912 -9.91896 -9.91878 -9.91865 -9.91850 -9.90637 -9.89214 -9.88136 -1.00711 -0.95808 -0.92788 -0.80621 -0.78476 -0.73114 -0.72257 -0.69826 -0.69068 -0.68548 -0.66864 -0.63376 -0.59367 -0.57545 -0.55294 -0.54595 -0.53596 -0.51677 -0.49313 -0.48275 -0.46137 -0.45170 -0.43969 -0.43259 -0.42309 -0.41356 -0.40676 -0.40430 -0.39672 -0.39315 -0.39115 -0.38326 -0.37815 -0.36521 -0.35864 -0.35494 -0.34577 -0.34104 -0.32584 -0.32420 -0.31903 -0.31408 -0.31245 -0.30520 -0.29897 -0.29525 -0.28367 -0.26406 -0.25814 -0.24611 -0.23891 -0.22647 -0.21874 -0.21206 -0.10755 -0.05724 -0.05327 -0.04832 -0.04056 -0.00194 0.04854 0.07392 0.07818 0.08248 0.09162 0.09828 0.10414 0.11324 0.11983 0.12229 0.12892 0.13156 0.13488 0.13960 0.14622 0.15257 0.15696 0.16296 0.16908 0.17184 0.17876 0.18248 0.19160 0.19419 0.19789 0.20125 0.20631 0.20809 0.21106 0.22430 0.22934 0.24194 0.24462 0.24891 0.25095 0.26057 0.26828 0.27184 0.27958 0.28318 0.28746 0.29386 0.29851 0.30529 0.30882 0.31041 0.31631 0.32496 0.33040 0.33070 0.34331 0.34663 0.35080 0.35649 0.36158 0.36291 0.36712 0.37030 0.37588 0.37818 0.38431 0.38734 0.39783 0.40457 0.41306 0.41805 0.42160 0.42530 0.43613 0.44359 0.44897 0.45384 0.45812 0.46620 0.47242 0.48325 0.48347 0.49434 0.50053 0.51522 0.52064 0.55061 0.55349 0.58940 0.59742 0.60766 0.61175 0.61967 0.62687 0.63959 0.64095 0.65403 0.65710 0.66916 0.69971 0.71608 0.72682 0.75420 0.76323 0.79693 0.80612 0.83005 0.84744 0.85631 0.88355 0.89445 0.91053 0.91745 0.91913 0.92087 0.93939 0.94338 0.95651 0.96752 0.97222 0.98510 1.01667 1.02229 1.04184 1.04625 1.05165 1.06199 1.08036 1.08956 1.10686 1.11716 1.12000 1.13805 1.15788 1.17251 1.20951 1.22480 1.23988 1.25051 1.27323 1.30395 1.31297 1.37787 1.41513 1.46135 1.47269 1.67089 1.68488 1.75195 22.26224 22.39841 22.41516 22.50079 22.54228 22.54476 22.55027 22.55857 22.56916 22.61010 22.63302 22.65911 22.66658 22.67247 22.69559 22.72435 22.75856 22.78222 41.52305 41.53454 41.54970 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 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 -0.253769 -0.206009 -0.235411 0.363610 0.304798 0.338693 -0.486642 -0.407444 -0.393765 -0.348730 -0.352855 -0.364201 0.118825 -0.424266 -0.388462 -0.389930 0.267282 -0.683978 -0.235447 -0.234576 -0.236649 0.250235 0.236891 0.207453 0.227840 0.242635 0.244642 0.239226 0.276304 0.257256 0.253630 0.239245 0.240445 0.221736 0.211015 0.207892 0.229362 0.229692 0.233426 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 O O O C C C C C C C C C C C C C C C C C C -0.253769 -0.206009 -0.235411 0.363610 0.304798 0.338693 0.000485 -0.164809 -0.149123 0.086563 -0.113629 -0.087897 0.118825 0.086620 -0.149218 -0.149485 0.267282 -0.043334 -0.006085 -0.004884 -0.003224 0.00000 -1.33013761e+00 -5.72831194e-01 6.35209417e-01 3.72000057e+02 1.28639575e+01 1.78535059e+02 1.04892872e+01 4.64608524e-01 1.16684751e+02 -3.4319 -0.0010 -0.0007 0.0010 2.5994 4.2746 15.9779 19.4773 35.2153 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6725 19.3021 35.2030 42.8446 51.4366 68.6223 78.5485 87.3756 99.6097 134.1797 152.7566 178.0310 217.6422 230.1896 280.7461 292.4567 308.1878 326.2337 356.9203 386.2612 403.0184 407.7361 461.3174 465.9948 493.6166 526.5583 545.6504 574.6421 613.3218 633.6703 636.1754 667.0478 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