Gaussian 09 GINC-KIMIK2072 CBGUSER 000160895 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.25499999999977 0 1 AuxInfo=1/0/N:27,26,24,25,19,20,17,18,13,14,21,22,15,16,23,12,11,9,10,5,4,7,8,6,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(22,23)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.1,26.1,27.1/rA:45O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s3s4;s7;s8s9;s5;s5;s9;s10;s11;s11;s12;s12;s13;s14s19;s15;s16;s21s22;s17;s18;s24s25;s23;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32470.inp" -scrdir="/scratch/" chk=000160895.chk nprocshared=4 mem=3GB #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 000160895 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 16 16 16 12 12 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 4 4 5 5 5 5 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 27 27 27 6 7 8 6 7 8 28 6 11 12 29 9 10 10 13 14 15 16 17 18 19 30 20 31 21 32 22 33 24 34 25 35 20 36 37 23 38 23 39 27 26 40 26 41 42 43 44 45 1.2312 1.2166 1.2167 1.4904 1.5181 1.5182 1.0963 1.5309 1.5218 1.5233 1.1009 1.4636 1.4636 1.3914 1.3813 1.3813 1.3801 1.3799 1.3793 1.3793 1.3974 1.084 1.3976 1.084 1.3949 1.0858 1.3949 1.0851 1.3949 1.0859 1.3948 1.0844 1.4084 1.0869 1.0868 1.3947 1.0868 1.3948 1.0868 1.4914 1.3947 1.0861 1.3949 1.0862 1.0861 1.0945 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 6 7 7 8 6 6 6 11 11 12 1 1 4 2 2 4 3 3 4 7 7 10 8 8 9 5 5 15 5 5 17 9 9 19 10 10 20 11 11 21 11 11 22 12 12 24 12 12 25 13 13 20 14 14 19 15 15 23 16 16 23 21 21 22 17 17 26 18 18 26 24 24 25 23 23 23 43 43 44 4 4 4 4 4 4 5 5 5 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 7 8 28 8 28 28 11 12 29 12 29 29 4 5 5 4 9 9 4 10 10 10 13 13 9 14 14 15 16 16 17 18 18 19 30 30 20 31 31 21 32 32 22 33 33 24 34 34 25 35 35 20 36 36 19 37 37 23 38 38 23 39 39 22 27 27 26 40 40 26 41 41 25 42 42 43 44 45 44 45 45 113.8916 113.8512 110.5964 103.5994 108.0256 106.3269 112.1244 113.1827 104.2711 113.0463 107.1271 106.3201 120.3109 122.9823 116.7066 127.1629 124.5559 108.281 127.1429 124.5771 108.2797 109.866 128.4246 121.7075 109.8656 128.4194 121.7131 118.9281 118.8933 122.1785 118.8504 118.8641 122.2855 117.3994 121.8664 120.7342 117.396 121.8775 120.7265 118.9111 121.7997 119.2892 118.9031 122.3987 118.6979 118.8603 121.6213 119.5184 118.85 123.0813 118.0639 120.8958 119.6806 119.4235 120.888 119.68 119.4319 119.9968 119.3092 120.6939 120.0013 119.3119 120.6867 120.0091 119.9889 120.002 119.9947 120.0064 119.9989 120.0059 120.0243 119.9695 120.0036 119.9995 119.9968 110.0626 111.1483 111.156 108.6958 108.6879 106.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 7 7 8 8 28 28 6 6 8 8 28 28 6 6 7 7 28 28 11 11 12 12 29 29 6 6 12 12 29 29 6 6 11 11 29 29 2 2 4 4 3 3 4 4 7 7 13 13 7 7 10 10 8 8 9 9 5 5 16 16 5 5 15 15 5 5 18 18 5 5 17 17 9 9 30 30 10 10 31 31 11 11 32 32 11 11 33 33 12 12 34 34 12 12 35 35 13 13 36 36 15 15 38 38 16 16 39 39 21 21 21 22 22 22 17 17 40 40 18 18 41 41 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 20 20 20 20 23 23 23 23 23 23 23 23 27 27 27 27 27 27 26 26 26 26 26 26 26 26 1 5 1 5 1 5 2 9 2 9 2 9 3 10 3 10 3 10 1 4 1 4 1 4 15 16 15 16 15 16 17 18 17 18 17 18 10 13 10 13 9 14 9 14 8 14 8 14 19 30 19 30 20 31 20 31 21 32 21 32 22 33 22 33 24 34 24 34 25 35 25 35 20 36 20 36 19 37 19 37 23 38 23 38 23 39 23 39 26 40 26 40 26 41 26 41 14 37 14 37 22 27 22 27 21 27 21 27 43 44 45 43 44 45 25 42 25 42 24 42 24 42 89.1114 -90.7468 -29.3799 150.762 -149.017 31.1248 59.0901 -121.0555 -176.7036 3.1508 -64.1916 115.6628 -59.1082 121.0781 176.6593 -3.1545 62.9178 -116.896 -34.839 145.015 94.4931 -85.6528 -150.3975 29.4565 -113.2838 66.7151 117.3131 -62.688 0.528 -179.4731 150.0255 -29.9887 -81.1143 98.8715 36.1462 -143.868 177.7918 -1.7014 -2.0673 178.4395 -177.7422 1.7591 2.0775 -178.4212 -0.0065 -179.5471 179.5268 -0.0138 179.5695 -0.4094 0.1298 -179.8491 -179.5561 0.3999 -0.1075 179.8485 -179.9974 0.0058 0.0036 -179.9931 -179.9951 0.172 0.0039 -179.8291 179.9977 0.0248 0.0125 -179.9605 -179.9863 -0.8046 -0.001 179.1807 -0.1243 179.9651 179.8548 -0.0557 0.1109 -179.97 -179.8456 0.0735 -0.0082 179.8954 179.9886 -0.1078 -0.0068 -179.8746 179.8324 -0.0353 -0.0186 -179.9833 179.9549 -0.0098 -0.0044 179.8125 -179.2274 0.5895 0.0047 -179.9146 179.9155 -0.0038 0.0053 -179.9524 -179.897 0.1454 0.0023 179.9599 179.8682 -0.1741 -89.8805 30.5951 149.6489 90.1618 -149.3626 -30.3088 0.0135 -179.9378 179.9782 0.0269 -0.0019 179.9494 -179.8188 0.1325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 270 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 16519 LenP2D= 51292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.21D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00290 0.00370 0.00525 0.00759 0.00897 0.01242 0.01558 0.01653 0.01660 0.01820 0.01957 0.02031 0.02071 0.02074 0.02148 0.02156 0.02157 0.02157 0.02159 0.02162 0.02163 0.02195 0.02200 0.02221 0.02233 0.02237 0.02245 0.02253 0.02269 0.02299 0.02306 0.02476 0.02731 0.02821 0.03021 0.04537 0.05072 0.05900 0.06028 0.06806 0.07072 0.07228 0.07276 0.13254 0.15744 0.15932 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16046 0.16053 0.16162 0.18274 0.20707 0.21059 0.21950 0.21995 0.22006 0.22046 0.22199 0.22653 0.23187 0.23559 0.24264 0.24517 0.24718 0.24962 0.24970 0.25001 0.25128 0.25284 0.25854 0.28214 0.29386 0.29507 0.30374 0.31276 0.31671 0.33459 0.33643 0.34153 0.34205 0.34291 0.34307 0.34839 0.35171 0.35179 0.35183 0.35189 0.35256 0.35266 0.35270 0.35292 0.35309 0.35429 0.35482 0.35518 0.35528 0.38297 0.40466 0.42369 0.42486 0.42905 0.43286 0.43557 0.44499 0.45875 0.46244 0.46470 0.46562 0.46703 0.47825 0.48185 0.48393 0.48747 0.49095 0.52854 0.88649 0.92610 0.97330 RFO step: Lambda=-2.45434980D-08. 1 2 3 0.00173009 0.00000150 0.00000000 0.00000085 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.36313 2.37800 2.37130 2.93861 2.93389 2.91703 2.08897 2.91520 2.89055 2.90753 2.09990 2.81554 2.82288 2.68250 2.66561 2.66387 2.67671 2.67472 2.68093 2.68029 2.67058 2.06815 2.67155 2.06794 2.66756 2.07426 2.66565 2.06970 2.66683 2.07259 2.67149 2.07245 2.68990 2.06988 2.07000 2.67944 2.07318 2.68155 2.07328 2.87097 2.67467 2.07075 2.66974 2.07034 2.07051 2.09319 2.08685 2.08701 1.90993 1.97213 1.87985 1.82340 1.92588 1.95249 1.96116 1.91626 1.83088 1.99151 1.88216 1.87222 2.11662 2.18026 1.98591 2.19208 2.21836 1.87265 2.19374 2.21263 1.87673 1.92493 2.24255 2.11567 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0.00060 0.00108 0.00098 0.00052 0.00032 0.00075 0.00055 0.00073 0.00054 0.00252 0.00243 0.00230 0.00220 0.00221 0.00211 -0.00031 -0.00032 -0.00022 -0.00023 -0.00016 -0.00017 0.00038 0.00038 0.00040 0.00040 -0.00048 -0.00049 -0.00039 -0.00039 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00017 -0.00020 -0.00008 -0.00011 0.00015 0.00019 0.00005 0.00009 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00005 0.00002 0.00008 0.00004 0.00002 0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00005 0.00004 -0.00006 -0.00004 -0.00006 -0.00004 -0.00346 -0.00339 -0.00341 -0.00347 -0.00340 -0.00343 0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 2.36311 2.37801 2.37133 2.93850 2.93398 2.91697 2.08900 2.91529 2.89054 2.90746 2.09996 2.81552 2.82288 2.68250 2.66563 2.66387 2.67671 2.67472 2.68092 2.68028 2.67056 2.06815 2.67153 2.06794 2.66755 2.07426 2.66564 2.06971 2.66683 2.07258 2.67152 2.07245 2.68993 2.06988 2.07000 2.67943 2.07318 2.68155 2.07328 2.87096 2.67468 2.07075 2.66973 2.07033 2.07051 2.09319 2.08683 2.08704 1.91006 1.97239 1.87993 1.82339 1.92569 1.95221 1.96105 1.91639 1.83069 1.99166 1.88212 1.87224 2.11659 2.18025 1.98596 2.19205 2.21835 1.87268 2.19376 2.21256 1.87679 1.92493 2.24256 2.11566 1.92027 2.24984 2.11303 2.08193 2.13253 2.06825 2.07828 2.12939 2.07520 2.05697 2.10219 2.12402 2.05811 2.10023 2.12484 2.10839 2.08578 2.08899 2.10399 2.09064 2.08856 2.10597 2.08379 2.09339 2.10261 2.09691 2.08364 2.11090 2.09107 2.08122 2.11170 2.09087 2.08062 2.11157 2.08749 2.08412 2.11679 2.08463 2.08176 2.05736 2.11394 2.11174 2.09647 2.09150 2.09521 2.09903 2.08767 2.09649 2.08707 2.09756 2.09854 1.93902 1.94643 1.94547 1.87245 1.87148 1.88550 1.61702 -1.49597 -0.40692 2.76328 -2.57230 0.59790 1.11385 -2.01354 -3.05264 0.10315 -0.95173 2.20406 -1.18451 1.97017 3.02379 -0.10472 0.94070 -2.18781 -0.34542 2.76636 1.89110 -1.28031 -2.38535 0.72643 -1.66465 1.44353 2.42231 -0.75269 0.34430 -2.83070 2.61658 -0.55249 -1.44711 1.66700 0.63649 -2.53259 3.09060 -0.04163 -0.06547 3.08549 -3.05834 0.07274 0.06999 -3.08212 -0.00254 -3.13458 3.13048 -0.00156 3.13408 -0.00938 0.00276 -3.14070 -3.13083 0.01260 -0.00077 -3.14052 3.11474 -0.01984 0.00532 -3.12926 -3.11160 0.03174 -0.00316 3.14018 3.10924 -0.02259 -0.00574 -3.13757 -3.11338 0.03674 0.00078 -3.13229 -0.00171 3.13985 -3.14140 0.00016 0.00181 -3.14005 3.14154 -0.00033 -0.00122 -3.14088 3.13336 -0.00631 -0.00315 3.13661 3.13669 -0.00673 0.00577 -3.13803 3.13755 -0.00625 0.00416 -3.13390 3.13729 -0.00077 -0.00058 3.14128 3.14104 -0.00028 -0.00499 3.11782 3.13468 -0.02570 0.00717 -3.11566 -3.13260 0.02776 -1.58920 0.49881 2.60784 1.53302 -2.66216 -0.55313 -0.00078 3.13686 -3.14015 -0.00252 -0.00416 3.14139 3.13389 -0.00375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.007816 0.001730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.632497e-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 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 4 4 5 5 5 5 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 27 27 27 6 7 8 6 7 8 28 6 11 12 29 9 10 10 13 14 15 16 17 18 19 30 20 31 21 32 22 33 24 34 25 35 20 36 37 23 38 23 39 27 26 40 26 41 42 43 44 45 1.2505 1.2584 1.2548 1.555 1.5525 1.5436 1.1054 1.5427 1.5296 1.5386 1.1112 1.4899 1.4938 1.4195 1.4106 1.4097 1.4165 1.4154 1.4187 1.4184 1.4132 1.0944 1.4137 1.0943 1.4116 1.0976 1.4106 1.0952 1.4112 1.0968 1.4137 1.0967 1.4234 1.0953 1.0954 1.4179 1.0971 1.419 1.0971 1.5193 1.4154 1.0958 1.4128 1.0956 1.0957 1.1077 1.1043 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 6 7 7 8 6 6 6 11 11 12 1 1 4 2 2 4 3 3 4 7 7 10 8 8 9 5 5 15 5 5 17 9 9 19 10 10 20 11 11 21 11 11 22 12 12 24 12 12 25 13 13 20 14 14 19 15 15 23 16 16 23 21 21 22 17 17 26 18 18 26 24 24 25 23 23 23 43 43 44 4 4 4 4 4 4 5 5 5 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 7 8 28 8 28 28 11 12 29 12 29 29 4 5 5 4 9 9 4 10 10 10 13 13 9 14 14 15 16 16 17 18 18 19 30 30 20 31 31 21 32 32 22 33 33 24 34 34 25 35 35 20 36 36 19 37 37 23 38 38 23 39 39 22 27 27 26 40 40 26 41 41 25 42 42 43 44 45 44 45 45 109.431 112.9946 107.7075 104.4731 110.3446 111.8692 112.3659 109.7933 104.9019 114.1051 107.8397 107.2701 121.2736 124.9198 113.7845 125.5968 127.1025 107.2951 125.6922 126.7744 107.5285 110.2903 128.4889 121.2187 110.0231 128.907 121.0671 119.2886 122.1811 118.5036 119.073 122.0099 118.8988 117.8556 120.4474 121.6969 117.9216 120.3352 121.7431 120.801 119.5067 119.6911 120.5484 119.7854 119.6661 120.6644 119.3926 119.9407 120.4702 120.143 119.3851 120.9453 119.8084 119.2463 120.9915 119.7966 119.212 120.984 119.6047 119.4112 121.2829 119.441 119.2759 117.8785 121.1171 120.9956 120.1189 119.8324 120.0487 120.267 119.6135 120.1192 119.5796 120.1828 120.2372 111.0966 111.5217 111.4673 107.2808 107.2303 108.0327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 7 7 8 8 28 28 6 6 8 8 28 28 6 6 7 7 28 28 11 11 12 12 29 29 6 6 12 12 29 29 6 6 11 11 29 29 2 2 4 4 3 3 4 4 7 7 13 13 7 7 10 10 8 8 9 9 5 5 16 16 5 5 15 15 5 5 18 18 5 5 17 17 9 9 30 30 10 10 31 31 11 11 32 32 11 11 33 33 12 12 34 34 12 12 35 35 13 13 36 36 15 15 38 38 16 16 39 39 21 21 21 22 22 22 17 17 40 40 18 18 41 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 20 20 20 20 23 23 23 23 23 23 23 23 27 27 27 27 27 27 26 26 26 26 26 26 26 1 5 1 5 1 5 2 9 2 9 2 9 3 10 3 10 3 10 1 4 1 4 1 4 15 16 15 16 15 16 17 18 17 18 17 18 10 13 10 13 9 14 9 14 8 14 8 14 19 30 19 30 20 31 20 31 21 32 21 32 22 33 22 33 24 34 24 34 25 35 25 35 20 36 20 36 19 37 19 37 23 38 23 38 23 39 23 39 26 40 26 40 26 41 26 41 14 37 14 37 22 27 22 27 21 27 21 27 43 44 45 43 44 45 25 42 25 42 24 42 24 92.691 -85.6811 -23.2597 158.3682 -147.3334 34.2945 63.8737 -115.3114 -174.8698 5.945 -54.472 126.3429 -67.9236 112.8315 173.2101 -6.0348 53.8363 -125.4085 -19.821 158.4821 108.3092 -73.3877 -136.7127 41.5904 -95.5221 82.5693 138.6564 -43.2522 19.6005 -162.308 149.937 -31.6371 -82.9008 95.5251 36.4773 -145.0968 177.0564 -2.4069 -3.7744 176.7623 -175.2021 4.1958 4.0323 -176.5699 -0.1449 -179.5978 179.3639 -0.0891 179.5703 -0.5374 0.159 -179.9487 -179.3843 0.7205 -0.0448 -179.94 178.4716 -1.1254 0.3098 -179.2872 -178.29 1.808 -0.1842 179.9138 178.1447 -1.2949 -0.3307 -179.7703 -178.383 2.1048 0.0455 -179.4666 -0.0989 179.8996 -179.9898 0.0087 0.1044 -179.9117 179.9981 -0.0181 -0.0725 -179.9603 179.5237 -0.3641 -0.1816 179.7136 179.7205 -0.3843 0.3334 -179.7947 179.77 -0.3581 0.2378 -179.5596 179.7536 -0.0438 -0.0328 179.9833 179.9687 -0.0152 -0.2871 178.6372 179.6009 -1.4748 0.4138 -178.5118 -179.4815 1.5928 -90.8564 28.7737 149.6138 88.0344 -152.3356 -31.4955 -0.0467 179.7276 -179.9184 -0.144 -0.237 179.9888 179.5594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25499999999977 AuxInfo=1/0/N:27,26,24,25,19,20,17,18,13,14,21,22,15,16,23,12,11,9,10,5,4,7,8,6,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(22,23)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.1,26.1,27.1/rA:45O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s3s4;s7;s8s9;s5;s5;s9;s10;s11;s11;s12;s12;s13;s14s19;s15;s16;s21s22;s17;s18;s24s25;s23;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.902554 0.000000 3.194893 4.738287 0.000000 2.364181 2.452806 2.452713 0.000000 2.431454 3.525505 4.347723 2.572113 0.000000 1.231243 3.098389 3.097553 1.490361 1.530932 0.000000 3.231885 1.216615 3.575756 1.518114 3.413017 2.521613 0.000000 2.813343 3.575808 1.216662 1.518196 3.861272 2.521103 2.386096 0.000000 3.872976 2.375329 3.498008 2.416744 4.702256 3.521724 1.463581 2.337092 0.000000 3.677513 3.497886 2.375577 2.416773 4.900246 3.521477 2.337115 1.463559 1.391400 0.000000 2.891534 4.226105 5.561402 3.811799 1.521806 2.532691 4.347910 5.048345 5.597826 5.930685 0.000000 3.331530 4.761917 4.522676 3.360521 1.523322 2.549586 4.520820 4.395568 5.736138 5.679076 2.539969 0.000000 5.048790 3.013350 4.749223 3.768004 5.901587 4.788003 2.561830 3.653416 1.381316 2.421638 6.645089 7.030651 0.000000 4.740497 4.749056 3.013616 3.767973 6.221935 4.787488 3.653432 2.561715 2.421667 1.381273 7.210889 6.935231 2.843486 0.000000 3.989638 4.207557 6.619873 4.558797 2.500476 3.532012 4.694890 5.932551 6.007638 6.615227 1.380096 3.569027 6.864854 7.924476 0.000000 2.964903 5.349654 5.866765 4.588636 2.499904 3.124479 5.288528 5.557767 6.364552 6.496901 1.379948 3.102609 7.430189 7.660501 2.416070 0.000000 4.657637 5.371037 5.644722 4.355246 2.500174 3.765456 5.346706 5.487105 6.659890 6.726148 3.263767 1.379349 7.900153 8.013972 3.905771 3.968386 0.000000 3.297328 5.594065 4.029766 3.679808 2.500282 2.879087 5.079865 4.269128 6.059757 5.683361 3.420144 1.379269 7.419268 6.783146 4.660560 3.505357 2.416067 0.000000 5.864203 4.387764 5.092047 4.741225 7.038934 5.779905 3.782512 4.203307 2.374342 2.756291 7.810470 8.084746 1.397443 2.440927 8.134205 8.469175 9.029122 8.298318 0.000000 5.735444 5.091846 4.388179 4.741314 7.174392 5.779806 4.203415 3.782553 2.756376 2.374410 8.055339 8.043932 2.440870 1.397616 8.598223 8.570326 9.078778 8.024270 1.408447 0.000000 4.908224 5.349131 7.795797 5.828082 3.782174 4.704864 5.884172 7.128719 7.104764 7.740855 2.389911 4.738500 7.849095 8.994626 1.394871 2.789858 5.021832 5.713189 9.088338 9.599857 0.000000 4.118712 6.287033 7.167343 5.851402 3.781766 4.407112 6.367785 6.819959 7.408909 7.639916 2.389739 4.397965 8.347911 8.762886 2.789649 1.394934 5.070743 4.817490 9.389211 9.574790 2.415895 0.000000 4.961125 6.286700 8.034076 6.379081 4.281156 5.060441 6.623788 7.514970 7.737910 8.198895 2.759350 5.074870 8.537340 9.375285 2.415775 2.416029 5.517817 5.777817 9.674235 10.051260 1.394670 1.394838 0.000000 5.689720 6.645254 6.262116 5.401882 3.782074 4.890185 6.524146 6.330707 7.756677 7.662641 4.513006 2.388706 9.039502 8.874023 5.207831 4.976802 1.394943 2.789930 10.096465 10.023596 6.213523 6.021308 6.570697 0.000000 4.642264 6.826715 4.857051 4.873693 3.781958 4.245404 6.307282 5.309930 7.247939 6.765805 4.627114 2.388426 8.622401 7.780530 5.795216 4.615788 2.789625 1.394846 9.448612 9.079552 6.784253 5.809360 6.790225 2.415964 0.000000 5.683373 7.282631 5.922716 5.618940 4.281289 5.082886 6.939838 6.254721 8.015929 7.680088 5.073942 2.757967 9.363709 8.769560 6.023667 5.248409 2.415851 2.416105 10.286605 10.023964 7.000668 6.346047 7.141582 1.394716 1.394948 0.000000 6.303394 7.587187 9.436724 7.821097 5.772562 6.505317 7.981531 8.919570 9.035057 9.532888 4.250757 6.521464 9.733609 10.659692 3.781563 3.781893 6.891238 7.172613 10.841180 11.264473 2.499743 2.500054 1.491407 7.864325 8.111734 8.426169 0.000000 3.207899 2.804783 2.770793 1.096339 2.663655 2.138391 2.129948 2.107770 3.104681 3.095867 4.107761 3.066049 4.400106 4.387384 4.806249 5.006102 3.808346 3.485374 5.383561 5.378509 6.163863 6.320907 6.813072 4.748004 4.493088 5.038423 8.289997 0.000000 3.199180 2.875995 4.709576 2.559005 1.100873 2.094418 3.046048 4.035325 4.472535 4.908008 2.124746 2.115398 5.578989 6.282685 2.518421 3.379721 2.599152 3.298363 6.819635 7.116417 3.911547 4.514391 4.724122 3.958724 4.449018 4.710604 6.187006 2.424638 0.000000 5.561715 2.866722 5.653787 4.298381 6.135502 5.216884 2.872101 4.495150 2.159640 3.411279 6.743403 7.364625 1.083982 3.927463 6.742229 7.628544 8.125504 7.924013 2.162444 3.425581 7.652856 8.443971 8.454872 9.335293 9.160435 9.802656 9.585026 4.866284 5.677562 0.000000 5.061252 5.653740 2.867186 4.298487 6.670218 5.216261 4.495248 2.872132 3.411364 2.159714 7.700245 7.203596 3.927461 1.083981 8.548698 8.020230 8.319791 6.846182 3.425597 2.162518 9.621659 9.155300 9.896628 9.051309 7.718736 8.781052 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11.242083 5.030300 6.910853 5.066613 0.000000 4.016209 3.478659 6.658604 4.405094 2.731855 3.526317 4.133103 5.767586 5.329823 6.148678 2.177775 4.056971 6.001488 7.420674 1.097649 3.430175 4.442316 5.262315 7.287620 7.907348 2.175418 3.906068 3.451878 5.831660 6.480313 6.724700 4.732610 4.718403 2.340438 5.742547 8.155155 0.000000 3.335893 6.070506 5.717194 4.826350 2.795606 3.399759 5.848453 5.654698 6.881875 6.789191 2.177851 2.814299 8.087759 7.926940 3.429985 1.095239 3.733861 2.857705 9.056091 8.985207 3.910101 2.172248 3.452259 4.488046 3.794333 4.517578 4.729052 4.947686 3.820721 8.398475 8.123780 4.340323 0.000000 5.182181 4.658626 6.400698 4.527591 2.732583 4.124048 5.062877 5.943995 6.529019 6.949503 3.344149 2.177814 7.627086 8.346904 3.923731 4.111761 1.096765 3.436640 8.911503 9.224911 5.017858 5.164915 5.574303 2.177028 3.917678 3.442666 6.936043 3.904224 2.460752 7.611191 8.841380 3.920696 4.247643 0.000000 2.853671 5.409717 3.354486 3.279308 2.807620 2.588308 4.759245 3.675061 5.595279 5.102030 3.622925 2.185559 6.982480 6.168970 4.991698 3.558458 3.441667 1.096693 7.787016 7.439274 6.008627 4.882399 5.988421 3.920631 2.173187 3.439524 7.388397 3.169029 3.745563 7.549658 6.177392 5.448255 2.807062 4.348827 0.000000 6.799294 5.269785 6.316007 5.853888 7.917367 6.768685 4.771650 5.378931 3.417133 3.902022 8.697229 8.955529 2.176209 3.451946 8.614814 9.734904 9.837007 9.318721 1.095334 2.179314 9.574825 10.589526 10.540010 10.938797 10.473254 11.234532 11.702532 6.611064 7.568187 2.532811 4.365194 7.975398 10.022474 9.802626 8.858949 0.000000 6.602675 6.315227 5.274778 5.853213 8.197027 6.787969 5.373880 4.778905 3.899607 3.417263 9.082633 8.998569 3.450889 2.176594 9.353129 9.874907 10.063160 8.975087 2.178992 1.095398 10.354058 10.823846 11.069886 10.995910 10.007222 10.973661 12.283247 6.618045 8.140353 4.364010 2.533856 8.950053 9.910304 10.298223 8.319331 2.493179 0.000000 5.529757 5.867854 8.640680 6.649026 4.716292 5.478914 6.450494 7.858270 7.458636 8.205060 3.447845 5.883143 7.982280 9.349145 2.174015 3.911951 6.220604 6.930009 9.144903 9.764209 1.097080 3.427737 2.177565 7.474162 8.077961 8.321102 2.763542 7.054986 4.675577 7.674116 10.029470 2.497282 5.007159 5.713521 7.034216 9.724469 10.727476 0.000000 5.044309 7.685196 7.926564 6.925864 4.747952 5.388402 7.653998 7.764363 8.624594 8.682811 3.442812 5.103836 9.637343 9.742065 3.905563 2.171378 5.737926 5.334898 10.594815 10.641763 3.426692 1.097133 2.177141 6.484306 6.135632 6.667938 2.759766 7.203176 5.561644 9.809763 9.989873 5.003150 2.491964 5.945345 5.253951 11.449900 11.526053 4.338061 0.000000 6.883610 6.793271 7.353711 6.129420 4.724161 5.894203 6.982343 7.263117 8.346000 8.487420 5.381360 3.448850 9.553649 9.803841 6.219841 5.673508 2.175062 3.919794 10.735118 10.846008 7.169120 6.700983 7.402748 1.095796 3.438522 2.181122 8.653087 5.251836 4.745250 9.669967 10.101116 6.379677 5.391517 2.503749 5.016426 11.688992 11.867278 7.945583 7.182139 0.000000 5.345564 7.319032 4.927138 5.265154 4.759719 4.933583 6.755415 5.551779 7.627529 7.045064 5.551684 3.447049 9.037006 8.021717 6.935667 5.280733 3.916456 2.174738 9.811414 9.364569 7.887589 6.480999 7.713857 3.439194 1.095574 2.179348 9.014871 4.721804 5.513499 9.611201 7.866601 7.408815 4.343489 5.013219 2.493192 10.899347 10.187927 8.935450 6.617819 4.347409 0.000000 6.954474 7.889844 6.769275 6.426604 5.478533 6.206652 7.675385 7.114559 8.809496 8.535730 6.236054 3.940671 10.160237 9.675718 7.428409 6.145486 3.442627 3.444578 11.130588 10.914873 8.370374 7.256974 8.315256 2.182455 2.180689 1.095666 9.570343 5.586467 5.899774 10.533673 9.697293 7.785754 5.435528 4.348115 4.343478 12.175150 11.828487 9.322250 7.475766 2.514938 2.514286 0.000000 7.160989 8.604526 10.314177 8.738015 6.388834 7.304859 8.991877 9.845900 10.049275 10.504161 4.882172 7.036157 10.785625 11.630532 4.360354 4.346245 7.261707 7.756528 11.879011 12.266640 3.099224 3.078466 2.178646 8.143753 8.593130 8.772717 1.107668 9.017341 6.746279 10.641422 12.106769 5.196729 5.168255 6.983820 7.891402 12.558506 13.195178 3.216748 3.178833 8.540914 9.293709 9.584938 0.000000 6.733168 8.108554 10.024716 8.431527 6.403205 7.036833 8.476971 9.442391 9.352974 9.875050 4.907277 7.380468 9.917698 10.894567 4.113676 4.619256 7.828022 8.130802 10.925499 11.376033 2.720859 3.434851 2.181421 8.907530 9.179620 9.536177 1.104312 8.905697 6.696383 9.736050 11.426895 4.811702 5.566105 7.522986 8.092804 11.509088 12.249871 2.512757 3.760298 9.418394 9.873841 10.455567 1.781335 0.000000 6.556857 8.704257 9.763775 8.512667 6.410635 6.997197 8.868664 9.395506 9.740963 10.023803 4.904082 7.140793 10.487808 11.013941 4.609185 4.118618 7.685106 7.619512 11.430906 11.672734 3.426020 2.729214 2.180809 8.595650 8.542310 8.995711 1.104400 8.949017 6.969602 10.479986 11.390232 5.556650 4.816300 7.609307 7.509994 12.122998 12.520189 3.749853 2.526882 9.179830 9.093358 9.838150 1.780828 1.787256 0.000000 0.2591642 0.1252651 0.0981463 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= 295 295 295 295 295 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 16439 LenP2D= 50886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.66D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 294 294 295 295 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1149.02586985730 -1149.17113744446 -0.145267587151 -1149.31012452483 -0.138987080371 -1148.49835124339 0.811773281441 -1149.43278763842 -0.934436395031 -1149.49110999996 -0.058322361539 -1149.49612623800 -0.005016238041 -1149.49623840180 -0.000112163802 -1149.49626251745 -0.000024115655 -1149.49627260877 -0.000010091318 -1149.49626294563 0.000009663144 -1149.49627967296 -0.000016727330 -1149.49627698045 0.000002692504 -1149.49628005176 -0.000003071303 -1149.49628015635 -0.000000104595 -1149.49628015718 -0.000000000829 -1149.49628015732 -0.000000000137 -1149.49628015737 -0.000000000050 -1149.49628015733 0.000000000037 -1149.49628016 19 1.145775772156e+03 -7.220010141282e+03 2.653848453388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 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. 9.92066761e-01 -1.47341003e-01 -6.10694565e-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 40 41 42 43 44 45 8 8 8 6 6 6 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 1 1 1 1 1 0.002766202 -0.014306269 0.035099107 -0.029497114 -0.031874729 -0.046535825 -0.010167463 0.048148069 0.034773309 0.008012260 0.019635655 -0.010888096 0.005011650 -0.010116642 -0.014466377 -0.021962446 0.007855817 -0.013756670 0.016266660 0.011213611 0.022256978 0.007012372 -0.028043461 -0.012590748 -0.004726831 0.001792662 0.000274435 -0.002415562 0.002452042 0.000315166 0.026601180 0.033096852 -0.006662417 0.024492841 -0.035336465 0.004566624 0.008560426 -0.013060174 -0.008092416 0.012944447 0.004943960 0.010121165 -0.005177360 -0.013073592 -0.013089698 -0.012728804 -0.002495460 0.020987148 -0.011283556 0.008604241 -0.017042729 -0.000443812 0.016446260 0.019645646 0.008463409 -0.005104838 -0.000741805 0.009165986 -0.001268962 0.003245955 0.001345063 -0.002534242 -0.010181366 0.001183870 0.006258779 0.008180107 -0.007017950 -0.012393563 0.003348586 -0.007506789 0.002753578 -0.010524586 -0.000285745 0.008425323 0.009735947 -0.005126445 0.012718743 0.002387446 -0.002769748 -0.008166076 0.002699118 -0.007444491 0.003680264 -0.006614854 0.000587021 -0.001427232 -0.006129319 -0.003002348 -0.004253370 -0.005174659 -0.000985596 0.005503916 0.004713231 0.004874085 0.002239972 -0.005215860 0.003586313 0.005176219 0.001397065 0.000408956 -0.005480511 -0.004412711 0.005431115 -0.005353132 0.002631921 0.004515417 -0.003568758 -0.001016671 0.005372559 -0.000237931 0.002472700 -0.002539475 -0.005780618 -0.002959862 -0.003376058 -0.002424397 0.005470738 -0.003815990 0.002462897 -0.005033268 0.001021332 0.003850393 0.005162066 -0.002692216 0.006150639 0.000211129 -0.008824445 -0.001266011 -0.000426820 -0.001394860 -0.004891530 -0.004093540 -0.002438063 -0.000951930 0.005954710 0.048148069 0.012563532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.52478871676 -1149.52482327420 -0.000034557445 -1149.52482305091 0.000000223297 -1149.52482339664 -0.000000345731 -1149.52482344251 -0.000000045872 -1149.52482345092 -0.000000008407 -1149.52482345135 -0.000000000437 -1149.52482345130 0.000000000056 -1149.52482345132 -0.000000000021 -1149.52482345 9 1.143753746583e+03 -7.154921266085e+03 2.622489346330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 O O O C C C 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 H H H H H -0.140939 -0.170468 -0.145213 -0.451367 -0.505921 0.141954 -0.008728 -0.031024 0.254427 0.259945 0.518888 0.444068 -0.374070 -0.367378 -0.447599 -0.360727 -0.410414 -0.368377 -0.206867 -0.207071 -0.392363 -0.393152 0.440340 -0.230146 -0.244425 -0.242826 -0.810051 0.315793 0.271477 0.278662 0.280407 0.238618 0.242805 0.241427 0.267437 0.242501 0.242659 0.227539 0.226767 0.227651 0.231727 0.230562 0.233953 0.223875 0.225639 0.00000 8.86062867e-01 -2.33886891e-01 -6.16459026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2521 -0.5945 -1.5669 2.8073 -118.3077 -146.3700 -159.3091 -9.0833 -1.1961 0.1071 23.0212 -5.0411 -17.9802 -9.0833 -1.1961 0.1071 220.5315 2.9732 5.0340 -47.7417 -70.6043 22.4000 -12.4633 7.4824 -17.7346 12.3882 -8421.2576 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AuxInfo=1/0/N:27,26,24,25,19,20,17,18,13,14,21,22,15,16,23,12,11,9,10,5,4,7,8,6,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(22,23)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.1,26.1,27.1/rA:45O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s3s4;s7;s8s9;s5;s5;s9;s10;s11;s11;s12;s12;s13;s14s19;s15;s16;s21s22;s17;s18;s24s25;s23;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000160895 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C24H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.25499999999977 0 1 AuxInfo=1/0/N:27,26,24,25,19,20,17,18,13,14,21,22,15,16,23,12,11,9,10,5,4,7,8,6,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(22,23)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.1,26.1,27.1/rA:45O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s3s4;s7;s8s9;s5;s5;s9;s10;s11;s11;s12;s12;s13;s14s19;s15;s16;s21s22;s17;s18;s24s25;s23;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-893.inp" -scrdir="/scratch/" chk=000160895-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 000160895 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 16 16 16 12 12 12 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000111 0.000032 0.113362 0.025832 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.868156e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2239.1533483183 306 720 306 93 93 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25499999999977 AuxInfo=1/0/N:27,26,24,25,19,20,17,18,13,14,21,22,15,16,23,12,11,9,10,5,4,7,8,6,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(22,23)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.1,26.1,27.1/rA:45O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s3s4;s7;s8s9;s5;s5;s9;s10;s11;s11;s12;s12;s13;s14s19;s15;s16;s21s22;s17;s18;s24s25;s23;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.992507 0.000000 3.312470 4.849442 0.000000 2.449678 2.503668 2.493513 0.000000 2.480348 3.374117 4.493769 2.594782 0.000000 1.250511 3.119159 3.209991 1.555044 1.542657 0.000000 3.291683 1.258384 3.665608 1.552550 3.328814 2.536710 0.000000 2.872528 3.668884 1.254836 1.543627 3.933277 2.583865 2.447676 0.000000 3.858006 2.462809 3.594375 2.450645 4.624929 3.503176 1.489922 2.387171 0.000000 3.659519 3.600512 2.459763 2.450143 4.894744 3.525023 2.387834 1.493803 1.419520 0.000000 2.896888 4.317753 5.667854 3.917092 1.529615 2.552512 4.434265 5.134719 5.632742 5.969525 0.000000 3.435907 4.416311 4.579277 3.191123 1.538598 2.520826 4.273874 4.354858 5.552153 5.591537 2.574756 0.000000 5.024375 3.128851 4.872792 3.832740 5.810675 4.773913 2.612581 3.727980 1.410580 2.465853 6.673527 6.847869 0.000000 4.712567 4.875692 3.132669 3.831729 6.242508 4.805787 3.725657 2.619858 2.463212 1.409658 7.242336 6.912731 2.878077 0.000000 3.729856 4.256739 6.642212 4.624328 2.542820 3.434275 4.681048 5.909510 5.851657 6.465508 1.416454 3.772479 6.652692 7.718718 0.000000 3.326462 5.653334 6.125007 4.849536 2.578611 3.356757 5.609188 5.842337 6.693260 6.809564 1.415398 3.071724 7.788544 7.989812 2.433758 0.000000 4.790399 4.937665 5.746596 4.217356 2.549763 3.784726 5.071054 5.481915 6.460452 6.655475 3.346158 1.418687 7.682450 8.013353 4.274398 3.876750 0.000000 3.518461 5.347645 4.041254 3.506420 2.586986 2.914217 4.900525 4.216916 5.945847 5.636723 3.495324 1.418350 7.327870 6.814780 4.850839 3.544770 2.443201 0.000000 5.821483 4.518774 5.228731 4.816699 6.972811 5.770191 3.850243 4.284369 2.418629 2.806870 7.822848 7.954517 1.413212 2.469237 7.865800 8.830614 8.877435 8.260197 0.000000 5.690699 5.228067 4.521920 4.816057 7.154776 5.782969 4.279187 3.856775 2.804381 2.419114 8.068905 7.982020 2.468230 1.413722 8.333253 8.918807 9.020799 8.039826 1.423436 0.000000 4.697186 5.544133 7.825652 5.949464 3.849944 4.661017 5.980401 7.141925 7.043477 7.646120 2.459003 4.949720 7.738914 8.821906 1.411611 2.814912 5.385690 5.918422 8.893197 9.378357 0.000000 4.380004 6.672631 7.389259 6.122880 3.870502 4.600695 6.727816 7.083363 7.752812 7.935570 2.454121 4.437335 8.730340 9.056475 2.808472 1.410599 5.074968 4.904548 9.752705 9.898387 2.430155 0.000000 4.995435 6.653697 8.179515 6.618711 4.395830 5.166514 6.913745 7.683543 7.933379 8.334879 2.866851 5.244151 8.733703 9.460746 2.462486 2.466206 5.746354 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7.458636 8.205061 3.447845 5.883142 7.982279 9.349145 2.174015 3.911951 6.220604 6.930009 9.144903 9.764209 1.097080 3.427737 2.177566 7.474162 8.077962 8.321103 2.763542 7.054986 4.675577 7.674115 10.029470 2.497282 5.007159 5.713521 7.034216 9.724468 10.727476 0.000000 5.044309 7.685196 7.926563 6.925864 4.747952 5.388401 7.653998 7.764363 8.624594 8.682811 3.442812 5.103835 9.637343 9.742065 3.905562 2.171378 5.737926 5.334898 10.594815 10.641763 3.426692 1.097133 2.177141 6.484306 6.135632 6.667938 2.759767 7.203176 5.561645 9.809763 9.989873 5.003150 2.491964 5.945345 5.253951 11.449900 11.526053 4.338061 0.000000 6.883609 6.793270 7.353710 6.129420 4.724160 5.894202 6.982344 7.263116 8.346000 8.487420 5.381360 3.448849 9.553649 9.803840 6.219842 5.673507 2.175061 3.919793 10.735118 10.846007 7.169119 6.700982 7.402748 1.095795 3.438522 2.181122 8.653087 5.251836 4.745250 9.669966 10.101115 6.379677 5.391516 2.503749 5.016426 11.688991 11.867277 7.945583 7.182138 0.000000 5.345564 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9.017341 6.746279 10.641422 12.106769 5.196728 5.168254 6.983820 7.891402 12.558506 13.195178 3.216748 3.178833 8.540914 9.293709 9.584939 0.000000 6.733167 8.108553 10.024716 8.431526 6.403204 7.036833 8.476971 9.442391 9.352974 9.875050 4.907277 7.380468 9.917698 10.894568 4.113675 4.619256 7.828022 8.130802 10.925499 11.376033 2.720859 3.434851 2.181420 8.907530 9.179620 9.536177 1.104311 8.905697 6.696383 9.736049 11.426895 4.811702 5.566104 7.522985 8.092804 11.509088 12.249872 2.512756 3.760298 9.418393 9.873841 10.455567 1.781335 0.000000 6.556857 8.704256 9.763775 8.512667 6.410634 6.997196 8.868664 9.395506 9.740962 10.023803 4.904082 7.140793 10.487808 11.013942 4.609184 4.118617 7.685105 7.619512 11.430906 11.672734 3.426020 2.729214 2.180808 8.595649 8.542310 8.995711 1.104400 8.949017 6.969602 10.479986 11.390231 5.556649 4.816300 7.609307 7.509993 12.122998 12.520189 3.749853 2.526881 9.179829 9.093358 9.838151 1.780828 1.787256 0.000000 C24H18O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25499999999977 AuxInfo=1/0/N:27,26,24,25,19,20,17,18,13,14,21,22,15,16,23,12,11,9,10,5,4,7,8,6,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(22,23)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.1,26.1,27.1/rA:45O1O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s3s4;s7;s8s9;s5;s5;s9;s10;s11;s11;s12;s12;s13;s14s19;s15;s16;s21s22;s17;s18;s24s25;s23;s4;s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2591642 0.1252651 0.0981463 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= 19701 NPrTT= 102096 LenC2= 16439 LenP2D= 50886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.66D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 294 294 295 295 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1149.07409900920 -1149.19847444222 -0.124375433018 -1149.33268859094 -0.134214148724 -1148.56871915642 0.763969434526 -1149.46795560263 -0.899236446215 -1149.51654787256 -0.048592269927 -1149.52446390711 -0.007916034548 -1149.52487006718 -0.000406160076 -1149.52489806482 -0.000027997640 -1149.52491655369 -0.000018488865 -1149.52483149704 0.000085056646 -1149.52484314268 -0.000011645634 -1149.52483756534 0.000005577334 -1149.52484387193 -0.000006306590 -1149.52484411633 -0.000000244395 -1149.52484411701 -0.000000000687 -1149.52484411737 -0.000000000353 -1149.52484411740 -0.000000000035 -1149.52484411746 -0.000000000063 -1149.52484412 19 1.143753568055e+03 -7.154921027557e+03 2.622489267066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 402653184 MDV= 402460043 LenX= 402460043 LenY= 402365966 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652424 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= 710000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 5.66D+02 9.16D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 2.18D+02 2.13D+00. 135 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 6.20D-01 6.95D-02. 135 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 4.21D-04 1.54D-03. 110 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 7.79D-08 3.19D-05. 15 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 1.14D-11 3.63D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 4.46D-15 9.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 668 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.058 19.494 273.751 8.099 -28.761 219.276 495.481 50.022 510.356 28.497 -114.780 540.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9376.500S Tue Sep 5 15:13:26 2017 -18.78412 -18.77707 -18.77520 -10.01786 -10.01077 -10.01037 -9.94837 -9.94649 -9.94592 -9.94564 -9.94450 -9.94313 -9.93839 -9.92771 -9.92577 -9.91089 -9.91027 -9.91010 -9.90965 -9.90961 -9.90941 -9.90813 -9.89845 -9.89645 -9.89606 -9.89544 -9.88764 -0.98103 -0.97419 -0.96868 -0.82672 -0.79037 -0.77230 -0.76863 -0.73406 -0.71588 -0.69978 -0.68542 -0.67854 -0.66646 -0.64902 -0.61326 -0.60951 -0.59075 -0.55435 -0.54722 -0.53752 -0.53281 -0.52643 -0.51490 -0.49230 -0.46919 -0.45795 -0.45357 -0.44620 -0.44256 -0.43592 -0.42097 -0.41708 -0.40388 -0.40099 -0.39885 -0.39491 -0.39131 -0.38545 -0.37999 -0.37474 -0.36971 -0.36714 -0.36465 -0.36168 -0.35915 -0.35400 -0.35297 -0.33791 -0.33536 -0.33042 -0.32794 -0.32290 -0.31100 -0.30380 -0.30088 -0.29449 -0.28635 -0.26429 -0.26251 -0.24066 -0.23104 -0.23007 -0.22087 -0.21698 -0.21416 -0.20375 -0.12977 -0.10905 -0.08179 -0.04605 -0.04252 -0.03130 -0.02958 -0.02635 -0.02392 0.07252 0.08358 0.08912 0.09048 0.09273 0.09426 0.09790 0.09988 0.10848 0.11046 0.11331 0.12731 0.12873 0.13000 0.13380 0.14091 0.14421 0.14671 0.15590 0.15942 0.16236 0.16613 0.17490 0.18154 0.18395 0.18479 0.18748 0.19356 0.20177 0.20433 0.20712 0.20940 0.22014 0.22491 0.23349 0.23718 0.24953 0.25071 0.25557 0.25864 0.26258 0.26638 0.27095 0.27335 0.27631 0.28181 0.29287 0.29343 0.29918 0.30373 0.31189 0.31542 0.32211 0.32534 0.32936 0.33352 0.33504 0.34031 0.34354 0.34664 0.35152 0.35467 0.35972 0.36048 0.36314 0.36441 0.36907 0.37548 0.38242 0.38452 0.38640 0.39331 0.39794 0.40028 0.40534 0.41078 0.41194 0.41659 0.42259 0.42657 0.42940 0.43533 0.43635 0.44007 0.44473 0.45127 0.46174 0.46247 0.47277 0.47639 0.48750 0.50326 0.50380 0.51207 0.51637 0.52473 0.52907 0.53363 0.53880 0.55422 0.56213 0.57443 0.58291 0.59078 0.59516 0.59863 0.61258 0.61689 0.63216 0.63677 0.64589 0.65565 0.66706 0.67056 0.68261 0.69406 0.70274 0.71240 0.71834 0.73332 0.75658 0.76332 0.77235 0.77632 0.79298 0.81203 0.81679 0.82046 0.83487 0.84972 0.86893 0.88158 0.89511 0.90555 0.91141 0.91874 0.92662 0.93706 0.93922 0.95305 0.97400 0.97785 0.98558 0.99738 1.00906 1.01582 1.03495 1.04640 1.05817 1.07432 1.07989 1.08555 1.09625 1.10305 1.11106 1.11623 1.15008 1.15613 1.16587 1.17859 1.18156 1.21269 1.22373 1.24402 1.27090 1.27790 1.29528 1.32536 1.37312 1.41301 1.43109 1.47056 1.50567 1.52386 1.66676 1.72741 1.76912 22.26186 22.32479 22.39630 22.46299 22.50949 22.54304 22.54716 22.55381 22.55964 22.57484 22.58821 22.59835 22.62994 22.65351 22.65506 22.66537 22.66989 22.67592 22.69584 22.72667 22.73741 22.75853 22.77616 22.80370 41.51745 41.54879 41.55806 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O C C C 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 H H H H H -0.140975 -0.170438 -0.145259 -0.451534 -0.506002 0.142083 -0.008777 -0.030838 0.254485 0.259826 0.518748 0.443910 -0.374058 -0.367372 -0.447655 -0.360537 -0.410322 -0.368359 -0.206900 -0.207061 -0.392296 -0.393099 0.440248 -0.230195 -0.244401 -0.242813 -0.810051 0.315866 0.271522 0.278664 0.280422 0.238648 0.242762 0.241388 0.267478 0.242521 0.242652 0.227524 0.226773 0.227671 0.231716 0.230561 0.233957 0.223875 0.225641 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O C C C C C C C C C C C C C C C C C C C C C C C C -0.140975 -0.170438 -0.145259 -0.135668 -0.234480 0.142083 -0.008777 -0.030838 0.254485 0.259826 0.518748 0.443910 -0.095393 -0.086950 -0.209007 -0.117776 -0.168934 -0.100881 0.035621 0.035592 -0.164772 -0.166326 0.440248 -0.002524 -0.012685 -0.012253 -0.126578 0.00000 -8.81310026e-01 -2.84659531e-01 6.01776792e-01 3.13057665e+02 1.94944444e+01 2.73750906e+02 8.09913908e+00 -2.87609039e+01 2.19276375e+02 -40.8949 -6.7367 -0.0008 -0.0006 0.0003 2.1644 4.3654 15.0002 22.4296 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.7910 14.8104 22.2991 25.5006 29.0508 34.8078 48.6318 58.6515 103.9955 114.9124 127.6191 135.4613 161.6778 175.8719 209.1372 217.0390 236.6088 253.7666 312.6831 327.7734 335.4253 354.5095 402.4632 403.3862 406.0390 437.2364 457.0161 499.0022 502.5091 516.6023 524.9956 548.2254 568.7700 608.1160 609.8129 615.6172 631.9013 642.7392 690.8177 703.8783 708.2873 725.9320 749.7445 773.0608 774.6428 785.8044 800.9600 806.8399 844.4321 849.0900 857.4399 859.6893 863.6821 904.2961 912.6378 928.2828 957.4128 964.8096 973.6387 981.5552 985.2957 987.2775 990.5502 998.5184 1007.3315 1013.5952 1014.2857 1028.3863 1038.7370 1047.6799 1070.4907 1082.5135 1086.0662 1124.3222 1134.6493 1172.4268 1173.7559 1180.6858 1185.5261 1194.9022 1196.8149 1205.9257 1214.6929 1224.1833 1248.2091 1253.7383 1281.0716 1284.7014 1324.9374 1336.2270 1376.6414 1383.1727 1396.5900 1409.8736 1410.6745 1440.4994 1452.9124 1454.1892 1471.9465 1472.9716 1482.0092 1507.9171 1585.8502 1589.8047 1590.5086 1598.8589 1609.4244 1622.0222 1624.2316 1627.6850 1664.1738 2963.2438 2973.6453 3034.9581 3054.6803 3083.6111 3109.4601 3119.2505 3121.6904 3124.0307 3133.7839 3136.4131 3139.5191 3147.7821 3150.5419 3153.4855 3164.8405 3165.3772 3174.3580 1.0176 6.2093 5.6008 4.5703 4.9526 4.3581 5.1317 5.8221 7.7709 5.2737 6.1571 6.4492 5.6634 6.4393 5.3156 5.2625 6.9799 4.5148 5.3868 9.2626 5.1046 2.9219 2.8237 3.3494 2.8585 4.7270 4.1832 4.5443 3.7406 6.8485 7.5914 6.6575 4.6715 6.1486 3.8330 6.4194 6.1649 6.1833 5.5945 2.8631 2.7384 2.7331 2.4639 3.6616 1.4408 3.5165 2.5836 2.5311 3.4421 1.2641 1.3947 3.2625 3.8442 3.4713 1.5552 1.4759 1.4275 5.2544 1.3892 1.4137 1.4259 1.4266 5.5359 1.3207 2.5941 1.3706 2.9512 2.2615 3.3167 1.5648 3.3644 2.2728 1.7124 1.3432 1.3315 1.1082 1.0540 2.7504 2.0555 1.1389 1.1290 1.6590 1.6270 3.0792 3.9240 1.8505 1.6126 1.5806 1.3894 1.2716 6.1106 5.2728 1.2256 6.5427 2.7816 2.1783 2.5230 2.5884 1.0909 1.0591 2.1945 2.6534 6.2092 7.0673 6.4481 7.6678 5.9734 7.9339 9.3872 7.7641 11.9787 1.0821 1.0386 1.0830 1.0949 1.0997 1.0873 1.0884 1.0857 1.0882 1.0964 1.0916 1.0866 1.0960 1.0955 1.0904 1.1015 1.0957 1.1004 0.0010 0.0008 0.0016 0.0018 0.0025 0.0031 0.0072 0.0118 0.0495 0.0410 0.0591 0.0697 0.0872 0.1174 0.1370 0.1461 0.2302 0.1713 0.3103 0.5863 0.3384 0.2164 0.2695 0.3211 0.2777 0.5324 0.5148 0.6667 0.5565 1.0769 1.2328 1.1789 0.8904 1.3397 0.8398 1.4334 1.4503 1.5050 1.5730 0.8358 0.8094 0.8486 0.8160 1.2893 0.5094 1.2794 0.9766 0.9708 1.4461 0.5369 0.6041 1.4206 1.6895 1.6725 0.7632 0.7493 0.7709 2.8818 0.7759 0.8025 0.8156 0.8193 3.2003 0.7758 1.5509 0.8297 1.7888 1.4091 2.1085 1.0119 2.2715 1.5692 1.1900 1.0004 1.0100 0.8975 0.8555 2.2590 1.7021 0.9581 0.9528 1.4215 1.4144 2.7189 3.6021 1.7138 1.5592 1.5370 1.4370 1.3377 6.8230 5.9436 1.4084 7.6624 3.2614 2.6632 3.1380 3.2249 1.3926 1.3539 2.8398 3.5548 9.2004 10.5243 9.6106 11.5490 9.1162 12.2985 14.5909 12.1194 19.5460 5.5982 5.4112 5.8772 6.0196 6.1611 6.1937 6.2396 6.2338 6.2575 6.3437 6.3270 6.3101 6.3985 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