Gaussian 09 GINC-KIMIK2098 CBGUSER 000158370 EM64L-G09RevD.01 2-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 352.20979999999975 0 1 AuxInfo=1/0/N:22,17,24,19,21,16,12,11,27,26,15,13,8,9,25,20,23,18,14,10,2,3,1,7,5,6,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:45OOO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s9;s2s8;s10;s3s9;s14;s13;s13;s4s16;s17;s5s18s19;s15;s15;s6s21;s22;s7s23s24;s4s5;s6s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s2;s19;s21;s22;s24;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13635.inp" -scrdir="/scratch/" chk=000158370.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158370 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 R49 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 21 21 22 22 23 24 24 26 26 27 27 10 11 12 37 14 18 26 20 26 23 27 25 27 9 10 12 28 11 14 29 13 30 31 32 33 34 16 17 15 21 22 18 35 19 36 20 20 38 23 39 24 40 25 25 41 42 43 44 45 1.4384 1.4324 1.416 0.9723 1.2289 1.3609 1.4423 1.3607 1.4421 1.3609 1.4422 1.3608 1.4422 1.5206 1.5379 1.5316 1.0956 1.5148 1.5015 1.0946 1.516 1.0972 1.0936 1.0963 1.0946 1.0951 1.3988 1.4081 1.4902 1.3795 1.3887 1.3798 1.0841 1.3969 1.0874 1.3762 1.3798 1.084 1.3798 1.0811 1.397 1.0864 1.3761 1.3798 1.0841 1.0961 1.0961 1.0961 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 A87 10 12 18 20 23 25 9 9 9 10 10 12 8 8 8 11 11 14 1 1 1 8 8 13 1 1 1 9 9 31 2 2 2 8 8 33 10 10 16 3 3 9 14 14 21 13 13 18 13 13 19 4 4 16 17 17 20 5 5 18 15 15 23 15 15 24 6 6 21 22 22 25 7 7 23 4 4 4 5 5 42 6 6 6 7 7 44 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 26 26 26 27 27 27 27 27 27 11 37 26 26 27 27 10 12 28 12 28 28 11 14 29 14 29 29 8 13 30 13 30 30 9 31 32 31 32 32 8 33 34 33 34 34 16 17 17 9 15 15 21 22 22 18 35 35 19 36 36 16 20 20 20 38 38 18 19 19 23 39 39 24 40 40 21 25 25 25 41 41 23 24 24 5 42 43 42 43 43 7 44 45 44 45 45 109.5494 107.6611 101.0002 101.0123 101.0057 101.0074 103.4758 110.9645 112.4008 110.8138 112.2986 106.9621 103.46 111.2614 115.132 111.094 108.0989 107.7349 107.4974 111.1984 106.6142 112.8304 111.6404 106.9205 107.1153 109.389 106.8277 115.6361 110.3422 107.2061 108.5652 108.3536 108.5011 112.0929 111.1709 108.06 119.914 119.772 120.314 120.8815 120.0259 119.0926 118.4571 118.3831 123.1598 117.7965 122.793 119.4102 120.7404 120.2503 119.0081 125.9253 112.3216 121.753 117.6564 120.8286 121.515 112.3262 125.9341 121.7397 116.3667 124.1818 119.4264 119.3256 121.6214 119.0517 125.9264 112.3202 121.7534 117.6498 120.827 121.5231 112.3301 125.9252 121.7447 113.3396 108.668 108.6634 108.6853 108.6695 108.7263 113.3367 108.6691 108.6659 108.6784 108.6717 108.7306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D123 D124 D125 D126 D127 D128 D129 11 11 11 10 10 10 37 37 37 26 26 18 18 18 26 26 20 20 20 27 27 23 23 23 27 27 25 25 25 10 10 10 12 12 12 28 28 28 9 9 9 12 12 12 28 28 28 9 9 9 10 10 10 28 28 28 8 8 8 14 14 14 29 29 29 8 8 11 11 29 29 1 1 8 8 30 30 10 10 17 17 10 10 16 16 3 3 9 9 14 14 22 22 14 14 21 21 13 13 35 35 13 13 36 36 4 4 16 16 17 17 38 38 15 15 39 39 15 15 40 40 6 6 21 21 22 22 41 41 1 1 1 1 1 1 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 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 24 24 24 24 10 10 10 11 11 11 12 12 12 18 18 26 26 26 20 20 26 26 26 23 23 27 27 27 25 25 27 27 27 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 21 21 21 21 22 22 22 22 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 8 13 30 9 31 32 8 33 34 16 20 5 42 43 18 19 4 42 43 21 25 7 44 45 23 24 6 44 45 11 14 29 11 14 29 11 14 29 1 13 30 1 13 30 1 13 30 2 33 34 2 33 34 2 33 34 1 31 32 1 31 32 1 31 32 3 15 3 15 3 15 16 17 16 17 16 17 18 35 18 35 19 36 19 36 21 22 21 22 23 39 23 39 24 40 24 40 4 20 4 20 20 38 20 38 5 19 5 19 5 18 5 18 6 25 6 25 25 41 25 41 7 24 7 24 7 23 7 23 -0.5269 123.4338 -120.367 -17.9634 -143.9994 100.2747 63.0998 -174.9323 -57.8391 -179.9613 -0.0335 0.0477 -120.8882 120.9604 0.0203 179.958 -0.0428 120.8833 -120.9521 -179.9629 -0.0276 0.0384 -120.8876 120.9538 0.0154 179.9551 -0.0339 120.8868 -120.946 -28.1045 91.2506 -145.822 90.7842 -149.8607 -26.9333 -149.49 -30.1349 92.7925 18.4085 -104.5537 134.9985 -100.5842 136.4536 16.0058 139.8628 16.9006 -103.5472 65.1645 -54.4934 -175.5577 179.5345 59.8767 -61.1877 -57.7594 -177.4172 61.5185 28.9859 151.1987 -86.9408 -90.4843 31.7286 153.589 151.51 -86.2771 35.5833 -116.2091 63.7652 -1.5132 178.4611 116.7128 -63.3129 -3.1662 176.8184 117.7092 -62.3062 -119.1771 60.8075 -179.9998 -0.165 0.0157 179.8505 -179.9928 -0.3884 -0.0083 179.5962 -150.0573 29.9769 29.9683 -149.9976 -179.9578 1.8792 0.0062 -178.1567 179.9703 0.3895 0.0062 -179.5746 179.9099 -0.0116 0.0693 -179.8522 -0.0037 179.9409 -179.613 0.3316 0.0091 -179.9316 179.9403 -0.0003 -179.9242 0.0081 0.1316 -179.9361 179.9182 -0.0114 -1.8266 178.2438 -0.0134 -179.8901 179.5783 -0.2985 0.0084 -179.9342 179.9468 0.0042 -179.9259 0.0085 -0.05 179.8844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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= 16794 LenP2D= 52515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.22D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00140 0.00184 0.00292 0.00401 0.00528 0.00804 0.00959 0.01595 0.01742 0.01995 0.02053 0.02159 0.02177 0.02196 0.02200 0.02217 0.02228 0.02251 0.02254 0.02267 0.02315 0.02339 0.02350 0.02354 0.02359 0.02826 0.03173 0.03331 0.03759 0.04614 0.04713 0.04904 0.05066 0.05365 0.05692 0.05717 0.06030 0.06547 0.06870 0.07613 0.07722 0.08223 0.09666 0.10021 0.10337 0.11127 0.11583 0.11622 0.11742 0.11839 0.11867 0.12422 0.13959 0.14193 0.15217 0.15897 0.15982 0.16000 0.16014 0.16044 0.16185 0.16378 0.18331 0.20467 0.22332 0.22463 0.22931 0.23454 0.23576 0.24097 0.24300 0.24608 0.24791 0.24888 0.25147 0.25190 0.25362 0.26869 0.27634 0.28480 0.29164 0.29797 0.31119 0.31850 0.32557 0.33483 0.33937 0.34000 0.34089 0.34123 0.34134 0.34198 0.34208 0.34233 0.34374 0.34523 0.34676 0.35150 0.35212 0.35510 0.35521 0.35581 0.36001 0.36020 0.36688 0.37382 0.38213 0.38282 0.41276 0.41646 0.42221 0.42632 0.43160 0.44100 0.44749 0.45701 0.47223 0.47568 0.48009 0.48429 0.48892 0.49180 0.49431 0.49491 0.52164 0.52894 0.53605 0.90563 RFO step: Lambda=-3.06451803D-08. 1 2 3 0.00185703 0.00000108 0.00000000 0.00000131 0.00000116 0.00000116 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 R49 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 A82 A83 A84 A85 A86 A87 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 D123 D124 D125 D126 D127 D128 D129 2.78884 2.78249 2.78421 1.87183 2.39795 2.68472 2.80461 2.68148 2.81350 2.68541 2.80407 2.66437 2.82106 2.97348 2.98515 2.91798 2.08910 2.91511 2.91177 2.08861 2.87261 2.10429 2.08053 2.09895 2.08657 2.09817 2.69678 2.67498 2.83551 2.70844 2.69130 2.63252 2.06695 2.68963 2.07195 2.67112 2.63692 2.06505 2.63040 2.06792 2.67233 2.06777 2.67135 2.64552 2.06459 2.09151 2.08019 2.08927 2.07986 1.89040 1.90621 1.83476 1.82926 1.83715 1.83634 1.83191 1.95450 1.93810 1.91894 1.91951 1.90019 1.79556 1.95489 1.90244 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1.89042 1.90619 1.83469 1.82920 1.83729 1.83645 1.83187 1.95463 1.93811 1.91891 1.91944 1.90018 1.79560 1.95474 1.90244 1.96241 1.94124 1.90514 1.86051 1.90694 1.89604 2.00349 1.89434 1.89991 1.85271 1.85624 1.92585 1.97597 1.92821 1.92220 1.97344 1.82365 1.92697 1.92835 1.91819 1.88977 2.08465 2.09160 2.10662 2.10201 2.10000 2.08115 2.13500 2.04931 2.09883 2.03720 2.10817 2.13733 2.12591 2.08477 2.07235 2.22451 1.92095 2.13744 2.03527 2.12765 2.12018 1.92887 2.23034 2.12386 2.03790 2.13301 2.11225 2.13132 2.04955 2.10231 2.22328 1.92109 2.13837 2.03520 2.12862 2.11936 1.93116 2.22703 2.12471 1.87700 1.90468 1.90395 1.90048 1.90175 1.97358 1.87391 1.90899 1.90641 1.89562 1.90000 1.97616 0.31962 2.49406 -1.71866 -0.56902 -2.67812 1.52058 1.31029 -2.87509 -0.84679 3.01758 -0.14934 0.23731 -1.82170 2.29743 0.14728 -3.01107 -0.23614 1.82557 -2.29768 3.03756 -0.13579 0.20494 -1.84888 2.26258 0.11819 -3.04918 -0.19885 1.86365 -2.26065 -0.36591 1.74549 -2.42772 1.71549 -2.45630 -0.34633 -2.43927 -0.32787 1.78210 0.04441 -2.06952 2.08382 -2.06075 2.10850 -0.02135 2.13030 0.01637 -2.11348 1.13953 -0.89736 -2.98175 -3.11426 1.13204 -0.95235 -1.01047 -3.04735 1.15144 0.57039 2.60036 -1.51767 -1.53576 0.49421 2.65937 2.60473 -1.64849 0.51667 -1.75206 1.38259 0.25984 -2.88870 2.42272 -0.72582 -0.73090 2.43728 1.35741 -1.75759 -2.79895 0.36923 -3.11272 0.06157 0.00205 -3.10685 3.10344 -0.05712 -0.01122 3.11141 -3.07595 0.05553 0.07259 -3.07912 3.12375 -0.02580 -0.00745 3.12619 -3.12855 0.00794 0.00315 3.13964 3.12044 0.00705 -0.05444 3.11535 0.01080 3.13885 -3.11196 0.01609 0.00089 -3.12514 3.11865 -0.00737 -3.12487 -0.00172 0.03020 -3.12984 3.10979 0.00357 -0.02395 -3.13017 0.00521 -3.13921 -3.13113 0.00764 0.01093 -3.10666 3.12260 0.00501 -3.12247 -0.00923 0.02193 3.13517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.008107 0.001857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.268064e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 21 21 22 22 23 24 24 26 26 27 27 10 11 12 37 14 18 26 20 26 23 27 25 27 9 10 12 28 11 14 29 13 30 31 32 33 34 16 17 15 21 22 18 35 19 36 20 20 38 23 39 24 40 25 25 41 42 43 44 45 1.4758 1.4724 1.4733 0.9905 1.2689 1.4207 1.4841 1.419 1.4888 1.4211 1.4838 1.4099 1.4928 1.5735 1.5797 1.5441 1.1055 1.5426 1.5408 1.1052 1.5201 1.1135 1.101 1.1107 1.1042 1.1103 1.4271 1.4155 1.5005 1.4332 1.4242 1.3931 1.0938 1.4233 1.0964 1.4135 1.3954 1.0928 1.3919 1.0943 1.4141 1.0942 1.4136 1.4 1.0925 1.1068 1.1008 1.1056 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 A84 A85 A86 A87 10 12 18 20 23 25 9 9 9 10 10 12 8 8 8 11 11 14 1 1 1 8 8 13 1 1 1 9 9 31 2 2 2 8 8 33 10 10 16 3 3 9 14 14 21 13 13 18 13 13 19 4 4 16 17 17 20 5 5 18 15 15 23 15 15 24 6 6 21 22 22 25 7 7 23 4 4 4 5 5 42 6 6 6 7 7 44 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 26 26 26 27 27 27 27 27 27 11 37 26 26 27 27 10 12 28 12 28 28 11 14 29 14 29 29 8 13 30 13 30 30 9 31 32 31 32 32 8 33 34 33 34 34 16 17 17 9 15 15 21 22 22 18 35 35 19 36 36 16 20 20 20 38 38 18 19 19 23 39 39 24 40 40 21 25 25 25 41 41 23 24 24 5 42 43 42 43 43 7 44 45 44 45 45 108.3122 109.2177 105.1242 104.809 105.2611 105.2147 104.9609 111.9845 111.0451 109.9469 109.9798 108.8727 102.8779 112.0069 109.0019 112.4376 111.2264 109.1491 106.5999 109.2635 108.6214 114.7955 108.544 108.8549 106.1547 106.3576 110.3423 113.2113 110.4795 110.1318 113.0692 104.488 110.4104 110.4825 109.9055 108.2747 119.4511 119.831 120.7 120.4389 120.3223 119.2376 122.3241 117.4183 120.255 116.7227 120.7892 122.4603 121.8058 119.4497 118.7358 127.4535 110.0625 122.4679 116.6129 121.9052 121.4772 110.5194 127.7872 121.6866 116.7632 122.2116 121.0238 122.1146 117.4312 120.4536 127.3864 110.0695 122.5182 116.6078 121.9615 121.4305 110.6447 127.6 121.7385 107.5461 109.1308 109.0881 108.8883 108.9613 113.0779 107.3644 109.376 109.2281 108.6114 108.8651 113.2269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D122 D123 D124 D125 D126 D127 D128 11 11 11 10 10 10 37 37 37 26 26 18 18 18 26 26 20 20 20 27 27 23 23 23 27 27 25 25 25 10 10 10 12 12 12 28 28 28 9 9 9 12 12 12 28 28 28 9 9 9 10 10 10 28 28 28 8 8 8 14 14 14 29 29 29 8 8 11 11 29 29 1 1 8 8 30 30 10 10 17 17 10 10 16 16 3 3 9 9 14 14 22 22 14 14 21 21 13 13 35 35 13 13 36 36 4 4 16 16 17 17 38 38 15 15 39 39 15 15 40 40 6 6 21 21 22 22 41 1 1 1 1 1 1 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 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 24 24 24 10 10 10 11 11 11 12 12 12 18 18 26 26 26 20 20 26 26 26 23 23 27 27 27 25 25 27 27 27 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 21 21 21 21 22 22 22 22 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 8 13 30 9 31 32 8 33 34 16 20 5 42 43 18 19 4 42 43 21 25 7 44 45 23 24 6 44 45 11 14 29 11 14 29 11 14 29 1 13 30 1 13 30 1 13 30 2 33 34 2 33 34 2 33 34 1 31 32 1 31 32 1 31 32 3 15 3 15 3 15 16 17 16 17 16 17 18 35 18 35 19 36 19 36 21 22 21 22 23 39 23 39 24 40 24 40 4 20 4 20 20 38 20 38 5 19 5 19 5 18 5 18 6 25 6 25 25 41 25 41 7 24 7 24 7 23 7 18.2705 142.8646 -98.5147 -32.5814 -153.4223 87.1464 75.1149 -164.6944 -48.481 172.9151 -8.53 13.5527 -104.4197 131.5887 8.4103 -172.5429 -13.4855 104.6436 -131.6035 173.9986 -7.8328 11.8244 -105.8491 129.72 6.8216 -174.6657 -11.4749 106.6952 -129.606 -20.9989 99.9783 -139.1325 98.2556 -140.7672 -19.8781 -139.7999 -18.8228 102.0664 2.5905 -118.5366 119.4272 -118.02 120.8528 -1.1834 122.106 0.9789 -121.0573 65.2864 -51.4165 -170.8401 -178.4381 64.859 -54.5647 -57.8935 -174.5965 65.9799 32.6912 149.0028 -86.9469 -87.9911 28.3205 152.3707 149.2495 -94.4388 29.6114 -100.4606 79.148 14.8152 -165.5762 138.7355 -41.6559 -41.8151 139.7133 77.8423 -100.6293 -160.2902 21.2382 -178.337 3.534 0.121 -178.008 177.8038 -3.2829 -0.6484 178.2649 -176.1929 3.2301 4.1981 -176.3789 178.9786 -1.4651 -0.4284 179.1279 -179.2559 0.4535 0.1796 179.889 178.7936 0.4026 -3.1112 178.4977 0.6231 179.8436 -178.2977 0.9228 0.0522 -179.0627 178.6924 -0.4224 -179.0513 -0.1003 1.7246 -179.3244 178.1663 0.2063 -1.3957 -179.3556 0.3013 -179.8645 -179.3995 0.4347 0.6278 -177.9867 178.9022 0.2877 -178.8953 -0.5318 1.2696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.20979999999975 AuxInfo=1/0/N:22,17,24,19,21,16,12,11,27,26,15,13,8,9,25,20,23,18,14,10,2,3,1,7,5,6,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:45OOO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s9;s2s8;s10;s3s9;s14;s13;s13;s4s16;s17;s5s18s19;s15;s15;s6s21;s22;s7s23s24;s4s5;s6s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s2;s19;s21;s22;s24;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.458779 0.000000 3.252086 5.152489 0.000000 5.031950 8.280835 4.918417 0.000000 6.259462 8.486436 6.240743 2.409956 0.000000 7.475930 4.511625 5.919920 9.420172 9.286912 0.000000 8.361247 6.329251 6.285610 8.938465 8.524808 2.409949 0.000000 2.400946 2.394104 3.412161 5.934237 6.394381 5.376180 6.464285 0.000000 2.371387 2.932564 2.378855 6.130842 7.025556 5.252444 6.398955 1.520602 0.000000 1.438448 3.758013 3.640376 4.962092 5.624333 6.818850 7.646547 1.537906 2.401521 0.000000 1.432437 3.970787 2.701541 5.946193 7.231141 6.746134 7.848696 2.383064 1.514756 2.345201 0.000000 3.313065 1.416000 4.778592 7.327255 7.634932 5.582384 7.087329 1.531572 2.514848 2.526811 3.183600 0.000000 2.438149 4.831492 3.756241 3.672223 4.108934 7.126714 7.475771 2.544164 3.366037 1.516028 3.464591 3.745985 0.000000 3.162800 3.995796 1.228885 5.515613 6.451926 4.903476 5.558918 2.494548 1.501540 3.187393 2.487220 3.780641 3.534024 0.000000 4.474652 4.076645 2.358762 6.105677 6.597887 3.640889 4.069324 3.128446 2.579042 4.132610 3.879764 4.250509 4.241299 1.490245 0.000000 2.737671 5.984370 3.518729 2.441227 3.574214 7.886185 7.983500 3.602089 3.954130 2.523878 3.765786 4.938873 1.398770 3.763535 4.607776 0.000000 3.748068 5.038370 4.767311 4.104954 3.669035 7.025149 7.188274 3.130446 4.268379 2.530043 4.680388 4.092033 1.408110 4.363420 4.652448 2.434670 0.000000 4.117118 7.055099 4.378507 1.360923 2.273346 8.462953 8.180981 4.736906 5.151948 3.775555 5.104083 6.081262 2.379194 4.709467 5.278427 1.379823 2.752958 0.000000 4.874557 6.313392 5.449534 3.574238 2.441130 7.698369 7.433477 4.430909 5.426708 3.820763 5.835422 5.458560 2.438235 5.226231 5.344946 2.828160 1.396909 2.407375 0.000000 4.986633 7.193362 5.253346 2.273445 1.360730 8.378443 7.924834 5.067428 5.767598 4.273099 5.976749 6.293813 2.757148 5.345846 5.606470 2.407549 2.375822 1.376157 1.379801 0.000000 5.175707 3.408890 3.531386 7.377343 7.677004 2.441245 3.574237 3.372309 2.952337 4.714311 4.424615 4.032337 5.082544 2.466376 1.379498 5.705409 5.336651 6.445249 6.151806 6.642109 0.000000 5.283089 5.295912 2.831898 5.648353 5.959376 4.104882 3.669003 4.143189 3.779949 4.883212 4.917023 5.389614 4.558316 2.473238 1.388713 4.680963 4.783568 4.993549 5.113382 5.195850 2.434594 0.000000 6.459651 4.267214 4.666804 8.120874 8.115156 1.360938 2.273372 4.520532 4.306661 5.856957 5.789959 5.065539 6.038139 3.713138 2.344698 6.671959 6.034610 7.217985 6.663679 7.214320 1.379816 2.752873 0.000000 6.575946 5.894389 4.208404 6.636882 6.557891 3.574176 2.441057 5.147019 4.939010 6.022915 6.201846 6.215716 5.640372 3.759227 2.404232 5.862145 5.585673 6.002848 5.756704 5.953028 2.828163 1.396964 2.407330 0.000000 7.052250 5.427747 4.932453 7.803876 7.622703 2.273366 1.360787 5.271839 5.116237 6.414144 6.535536 6.045432 6.274576 4.207618 2.717446 6.737806 6.143351 7.029985 6.489701 6.915522 2.407472 2.375761 1.376069 1.379770 0.000000 6.240924 9.063920 6.023583 1.442311 1.442075 9.874103 9.112544 6.813217 7.181626 5.929453 7.178251 8.166245 4.486227 6.502989 6.836790 3.521147 4.482440 2.163667 3.520988 2.163523 8.060040 6.176325 8.612356 6.927924 8.118967 0.000000 8.559682 5.811950 6.766685 9.850424 9.488138 1.442227 1.442200 6.478863 6.428132 7.831733 7.926731 6.804154 7.912606 5.866260 4.449197 8.594220 7.650535 8.971697 8.101647 8.745887 3.521158 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3.939516 0.000000 2.130449 4.189088 3.867402 7.256974 8.392655 7.287502 8.636955 2.910792 2.193695 2.880110 1.110719 3.308457 4.301030 3.476183 4.716263 4.862132 5.383317 6.245672 6.708025 7.036639 5.038619 5.929307 6.413565 7.171693 7.342616 8.502484 8.606322 3.951413 2.390701 3.057804 1.813176 0.000000 3.472343 2.050342 5.155963 7.736559 8.265593 6.271019 8.100915 2.190143 2.768481 2.840375 3.111666 1.104165 4.207724 4.237545 4.914068 5.264775 4.768408 6.493633 6.152887 6.869517 4.585470 6.308190 5.801090 7.266474 7.014605 8.771310 7.734831 3.090943 2.586431 2.532260 4.173256 2.721873 0.000000 3.992051 2.131783 5.591442 7.071762 7.176319 6.274954 8.010873 2.187360 3.540135 2.748465 4.153864 1.110305 3.581040 4.695675 5.172073 4.784675 3.707012 5.760792 4.963107 5.838814 4.816493 6.437585 5.872668 7.285400 7.008518 7.899623 7.685053 2.548000 3.669544 2.400272 5.235419 4.123775 1.794662 0.000000 2.604828 5.787027 2.501245 2.851978 4.511319 7.602016 7.953788 3.345096 3.454123 2.762067 3.426845 4.846283 2.197928 3.074724 4.161753 1.093781 3.463016 2.184629 3.987859 3.460645 5.248984 4.547799 6.354895 5.840307 6.609904 4.224738 8.556193 3.227104 4.549864 3.792766 3.531947 4.457036 5.316694 5.163196 0.000000 3.974663 5.186919 6.135550 5.277335 4.680928 8.681934 9.865643 3.672744 5.073374 2.735856 5.099639 3.922466 2.175327 5.837011 6.657916 3.458150 1.096430 3.872444 2.174498 3.392887 6.896983 7.574529 7.977390 8.597552 8.752158 5.675690 9.923905 3.731282 5.798214 2.370547 5.973956 5.394298 4.390170 3.217266 4.362222 0.000000 5.232711 0.990528 5.517935 7.763652 8.178305 4.047331 5.984740 2.826964 3.621963 4.218298 4.879834 2.027959 4.967855 4.337669 4.112454 5.745897 5.353643 6.691173 6.400367 6.977910 3.210874 5.325622 3.928450 5.808413 5.184783 8.713541 5.462687 2.667750 3.324215 4.364600 5.791657 4.992191 2.873120 2.334209 5.877860 5.165114 0.000000 5.795090 7.229842 7.315979 4.497460 2.841940 9.986670 10.736365 5.623032 6.945524 4.745184 7.058604 6.151150 3.476363 7.268645 7.928337 3.987070 2.205439 3.448607 1.092777 2.175715 8.343501 8.488952 9.228008 9.386693 9.711310 4.217048 11.017929 5.286840 7.803141 4.736778 7.744727 7.581764 6.793332 5.454104 5.080534 2.528243 6.960953 0.000000 5.018872 2.289008 4.097091 7.638562 8.721531 2.825387 4.489671 3.041900 2.690786 4.593635 4.171968 3.143216 5.455874 2.839697 2.218948 5.756088 6.347967 6.843158 7.381979 7.569043 1.094296 3.481918 2.169123 3.992448 3.451311 8.856853 4.204709 2.947593 2.125467 5.150189 4.719493 4.485396 3.669758 4.036680 5.441145 6.484669 2.403040 8.187574 0.000000 5.478567 6.180902 2.415665 5.497972 7.464047 5.277021 4.680674 4.927152 4.177870 5.657539 5.061122 6.193332 5.709715 2.643951 2.159026 4.893251 6.902826 5.546354 7.396464 6.765881 3.450397 1.094217 3.871078 2.183032 3.399342 6.861037 5.686102 4.471446 4.632529 6.730690 4.817434 6.037780 6.774456 6.923021 4.104880 7.655770 6.113959 8.409417 4.366333 0.000000 7.771951 7.151360 4.872101 7.293888 8.992914 4.501094 2.836046 6.649187 6.071906 7.688658 7.248548 7.611124 7.709490 4.696960 3.480025 7.000741 8.707493 7.449103 9.080413 8.472707 3.990850 2.197520 3.452215 1.092536 2.179140 8.446493 4.223952 5.986149 6.210705 8.690999 7.127927 8.106322 8.317502 8.289735 6.406544 9.395446 6.848901 9.975300 5.084845 2.547123 0.000000 6.771947 9.761678 6.918346 2.122328 2.123317 11.303391 11.158171 7.496720 8.064910 6.590154 7.967811 8.756065 5.174488 7.603213 8.309249 4.205227 5.163259 2.933606 4.204053 2.930558 9.352753 8.198194 10.141947 9.127187 10.049500 1.106779 11.996696 7.070321 9.146839 7.209072 8.040357 8.877957 9.362768 8.588042 4.692303 6.165569 9.567174 4.684477 9.673764 7.562268 9.285751 0.000000 7.282335 9.466719 6.856065 2.117293 2.119771 10.411438 10.043563 7.445107 8.058406 6.888553 8.306430 8.687125 5.466234 7.401943 7.783809 4.447364 5.458857 3.124494 4.450476 3.121357 8.744656 7.493300 9.317977 8.193180 9.078079 1.100791 10.946111 6.776418 9.071099 7.613018 8.437191 9.283167 9.461998 8.526406 4.919469 6.483999 9.108705 4.910383 9.189697 6.945653 8.249675 1.841691 0.000000 9.524051 6.457607 7.537707 10.814301 12.007484 2.124309 2.122359 7.625088 7.172529 9.153163 8.601234 7.678178 9.715861 6.613972 5.206603 9.671576 10.517732 10.439999 11.244870 11.182669 4.225597 5.191629 2.949164 4.233397 2.945707 11.939031 1.105594 7.183338 6.592034 9.787628 8.830717 8.960988 8.228015 8.375163 9.267559 10.760812 6.147399 11.975188 4.696823 6.208667 4.714003 12.885312 11.886523 0.000000 9.620014 6.288151 7.838925 10.342788 11.235890 2.118690 2.121900 7.491814 7.408061 8.994972 8.931196 7.495799 9.351710 6.884345 5.455345 9.355240 9.949123 9.952772 10.527933 10.508125 4.435437 5.436405 3.116146 4.435959 3.108871 11.302223 1.100615 6.851374 6.976429 9.594672 9.310697 9.355810 8.231601 7.980986 9.139264 10.176447 5.717271 11.143242 4.882564 6.466282 4.892154 12.320889 11.168227 1.842136 0.000000 0.2726683 0.1058735 0.0922904 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= 294 294 295 297 297 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 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 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= 16231 LenP2D= 50255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.74D-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= 291 291 291 292 292 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1297.38106757803 -1297.39431808236 -0.013250504327 -1297.65348213230 -0.259164049939 -1297.69430784030 -0.040825708003 -1297.74735758095 -0.053049740644 -1297.75149071733 -0.004133136379 -1297.75210680998 -0.000616092656 -1297.75219432462 -0.000087514638 -1297.75220365593 -0.000009331314 -1297.75224461125 -0.000040955315 -1297.75224493931 -0.000000328061 -1297.75224552028 -0.000000580967 -1297.75224592961 -0.000000409335 -1297.75224597423 -0.000000044616 -1297.75224597714 -0.000000002911 -1297.75224597745 -0.000000000308 -1297.75224597743 0.000000000015 -1297.75224597748 -0.000000000050 -1297.75224598 18 1.294449271551e+03 -8.084902063719e+03 2.967692125510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931806. IVT= 303832 IEndB= 303832 NGot= 2818572288 MDV= 1715107551 LenX= 1715107551 LenY= 1715013474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13050746e+00 7.63096522e-01 1.26265085e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 8 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 -0.024484113 0.001226073 -0.006363634 0.033819302 -0.016383488 -0.004056650 -0.031970593 0.013726152 -0.041547491 -0.011844025 0.006819630 -0.017241788 -0.010779988 0.021758534 0.003637168 0.017806406 -0.007301554 0.008951502 0.011190983 0.014823451 0.005461322 -0.000501346 -0.014010466 0.015272107 0.004335475 -0.004688339 -0.015536576 -0.009773347 0.011734574 0.011761659 0.005622655 -0.021936913 -0.009025135 -0.016459300 0.002825357 0.000137094 0.004478239 -0.004804261 -0.000481438 0.021375948 0.006998562 0.016084057 -0.031187840 -0.023528973 -0.011598218 -0.003938960 -0.003541299 -0.010520085 0.003779294 -0.008537572 0.000543475 0.023877317 -0.038888895 0.002977074 0.003705181 0.004190379 0.012776504 0.024077395 -0.016644535 0.031889359 0.024970677 -0.005164379 0.012828897 -0.003328453 0.017428167 -0.003193928 -0.028142800 -0.030829531 -0.014406509 -0.008657818 0.013182542 -0.004563923 -0.035129761 0.014183200 -0.017996865 -0.043488781 0.052404578 -0.029668758 0.066861831 0.016920121 0.033466181 -0.001145887 0.006194056 0.000393399 0.008041605 -0.002645850 0.008784697 0.000943710 -0.006192490 0.008751327 -0.000156498 0.006714729 -0.004090812 0.006637593 -0.009946084 -0.000139458 0.001254916 -0.004826102 -0.003116478 -0.011006046 -0.000092479 0.007963103 0.002619248 -0.006561886 -0.002667780 0.003242959 -0.002775897 0.004622559 0.008158463 0.013175103 0.006608922 -0.000597615 0.004672846 0.004759613 -0.001017497 -0.008017013 0.001077698 -0.004558151 -0.003542649 -0.003004774 0.000352506 0.006494729 0.000392761 -0.007099859 -0.001128638 0.001382302 0.003824126 0.005108307 -0.003647136 0.005036179 0.000645676 -0.004620298 -0.000743331 0.000762528 0.006964956 0.066861831 0.015812049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1297.80691889018 -1297.80693245091 -0.000013560729 -1297.80693225001 0.000000200905 -1297.80693259792 -0.000000347916 -1297.80693263045 -0.000000032523 -1297.80693264658 -0.000000016137 -1297.80693264692 -0.000000000333 -1297.80693264703 -0.000000000111 -1297.80693264708 -0.000000000058 -1297.80693265 9 1.291865480683e+03 -7.880010880712e+03 2.867245909506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117931806. IVT= 303832 IEndB= 303832 NGot= 2818572288 MDV= 1715107551 LenX= 1715107551 LenY= 1715013474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829642 -18.824621 -18.807729 -18.805629 -18.780196 -18.758606 -18.754814 -10.031864 -10.013976 -9.991809 -9.990350 -9.985208 -9.966709 -9.965396 -9.962691 -9.959394 -9.941271 -9.930492 -9.930475 -9.928151 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0.932404 0.938914 0.943556 0.952499 0.962167 0.975185 0.977323 0.992068 1.002529 1.007933 1.020743 1.037464 1.045919 1.051907 1.064085 1.072734 1.075361 1.083189 1.098701 1.110811 1.128603 1.140726 1.147052 1.162910 1.174376 1.180335 1.185028 1.200831 1.212072 1.222189 1.234899 1.289945 1.358809 1.371925 1.396921 1.410135 1.443145 1.458185 1.512764 1.682424 1.724773 1.732342 1.743400 1.752958 1.765251 1.840083 22.276214 22.316523 22.440274 22.459165 22.480321 22.508992 22.543641 22.547856 22.556304 22.569574 22.585510 22.620958 22.651029 22.668852 22.682982 22.693441 22.708709 22.723087 22.773199 22.793793 41.473706 41.512468 41.527382 41.532651 41.547239 41.562423 41.581858 29.116242 29.116377 29.116468 29.116369 29.118770 29.117147 29.116566 15.959527 15.959601 15.955256 15.953702 15.953297 15.953953 15.953602 15.959049 15.958165 15.957874 15.953803 15.954656 15.953003 15.956822 15.954626 15.955141 15.954760 15.955114 15.955313 15.953242 2.307609 2.305022 2.816123 2.535794 2.545757 2.815453 2.445005 1.585650 1.568863 1.632085 1.691295 1.678619 1.698103 1.693977 1.669626 1.773164 1.724762 1.753757 1.802376 1.607041 1.648099 1.703496 1.732728 1.559475 1.676120 1.309805 1.441492 1.533552 1.473253 1.408402 1.375657 1.449889 1.442038 1.313267 1.597487 1.760484 1.354405 1.464275 1.547725 1.293381 1.377001 1.547638 1.521131 1.526109 1.538023 1.326886 1.634054 1.451326 1.573528 1.781186 2.270822 1.638209 2.221805 1.667151 2.095773 1.848993 1.568381 1.689245 2.239226 1.791089 1.639766 1.899686 1.768329 1.848895 1.866024 1.541516 2.230641 1.981306 2.255140 1.930301 1.876565 1.532224 1.541803 1.697594 1.923796 2.141543 1.518372 2.109918 2.410984 2.219171 1.986678 2.020115 1.716077 1.923184 1.549303 1.417719 1.396418 1.785293 1.374526 1.633637 1.544593 1.567904 1.608679 1.673985 1.558863 1.531737 1.392057 1.547647 1.456237 1.515351 1.574063 1.664096 2.376858 1.569624 1.668927 1.700780 1.998918 1.456406 1.320290 1.754715 1.730625 1.526342 1.159836 1.668198 1.676207 1.048972 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2.958123 2.853482 2.936597 2.754040 2.830701 2.965129 2.898227 2.718467 2.762365 3.037710 2.936372 3.044762 3.047904 2.997273 2.881423 3.114524 2.965069 3.100877 4.778162 5.230906 5.377657 5.346032 5.412871 5.400913 5.226229 57.408506 57.405702 57.394905 57.394335 57.410196 57.410431 57.407493 57.402940 57.402168 57.405487 57.401805 57.405455 57.398065 57.381895 57.393728 57.389912 57.401560 57.400675 57.384221 57.386227 105.849818 105.844841 105.839055 105.844798 105.839291 105.844227 105.840824 1.291865480683D+03 PT17889.200S Sat Sep 2 03:38:26 2017 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 O O O O 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 -0.233215 -0.408098 -0.180633 -0.215282 -0.217731 -0.214327 -0.204031 -0.221683 -0.260771 -0.245122 -0.395563 -0.425209 0.500635 0.066569 0.436232 -0.513200 -0.426593 0.195451 -0.345250 0.137674 -0.549814 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13242 0.85929 0.94771 0.92785 1.08316 1.30504 1.01264 0.31044 0.42893 0.23669 1.13236 0.85949 0.94621 0.90975 1.04152 1.13315 1.26034 0.34077 0.35436 0.46166 1.13253 0.85913 0.97360 0.87446 1.10494 1.24181 1.02062 0.31977 0.40818 0.28546 1.13242 0.85924 0.95466 0.90999 1.15013 1.07384 1.18023 0.32721 0.27881 0.39655 1.13242 0.85925 0.95411 0.91011 1.24832 1.08195 1.07398 0.42567 0.29387 0.28477 1.13242 0.85925 0.95423 0.90998 1.04694 1.15237 1.20580 0.25058 0.34871 0.40408 1.13242 0.85923 0.95573 0.90942 1.06143 1.15557 1.18605 0.26454 0.36736 0.35959 1.17439 0.81395 0.72862 0.58319 0.84107 0.91552 0.84762 0.04852 0.17883 0.04085 1.17429 0.81391 0.72291 0.63608 0.91989 0.86975 0.85271 0.15948 0.09104 0.01549 1.17445 0.81387 0.73656 0.66844 0.88394 0.90322 0.76045 0.05875 0.15117 0.06362 1.17441 0.81408 0.74275 0.64538 0.71879 0.92172 0.94545 0.06534 0.14839 0.19288 1.17444 0.81412 0.74271 0.64708 0.71898 0.93132 0.92497 0.08639 0.19671 0.19285 1.17437 0.81396 0.75396 0.39486 0.83516 0.86076 0.89657 0.06073 -0.10672 -0.22940 1.17464 0.81365 0.78843 0.40209 0.81621 0.86691 0.77052 0.05788 0.09162 0.12358 1.17435 0.81386 0.74911 0.47767 0.86584 0.88856 0.85149 -0.06091 -0.10201 -0.01451 1.17430 0.81396 0.74531 0.58795 0.84346 0.85741 0.94016 0.18251 0.10219 0.22310 1.17436 0.81409 0.74636 0.56491 0.82806 0.88737 0.90169 0.20320 0.20985 0.14805 1.17439 0.81388 0.77056 0.32958 0.89692 0.82432 0.84031 0.10374 0.03041 0.02458 1.17432 0.81415 0.74627 0.53616 0.85272 0.86824 0.91330 0.19462 0.07454 0.15646 1.17439 0.81394 0.77167 0.32988 0.82048 0.80088 0.94042 0.13273 0.00846 0.05029 1.17430 0.81392 0.74454 0.59839 0.86161 0.92127 0.85596 0.10938 0.20701 0.21291 1.17439 0.81402 0.75303 0.56659 0.88619 0.87461 0.84333 0.16735 0.08352 0.19523 1.17437 0.81386 0.76894 0.33370 0.83300 0.93134 0.80091 0.04321 0.00549 0.12084 1.17432 0.81412 0.74641 0.55390 0.86759 0.92384 0.84482 0.07125 0.17002 0.16581 1.17441 0.81389 0.77533 0.33077 0.81034 0.85067 0.89263 0.01994 0.09425 0.07536 1.17462 0.81399 0.77688 0.61902 0.86720 0.92983 0.69578 0.12499 0.13409 0.06922 1.17462 0.81398 0.77777 0.62251 0.85486 0.72855 0.90822 0.07935 0.09002 0.15586 0.51495 0.21626 0.51129 0.22868 0.51714 0.27526 0.51108 0.23317 0.51558 0.29645 0.51607 0.24957 0.51423 0.27302 0.50263 0.18288 0.51585 0.25447 0.48737 0.16013 0.51145 0.24011 0.50429 0.17914 0.50830 0.20625 0.51009 0.23184 0.51425 0.25390 0.51498 0.24630 0.51367 0.24700 0.51412 0.24108 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 O O O O 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 -0.244174 -0.439592 -0.220497 -0.263078 -0.264438 -0.264359 -0.251340 -0.172573 -0.255553 -0.214474 -0.369180 -0.429568 0.545764 0.094478 0.356557 -0.470348 -0.477939 0.191319 -0.330787 0.156867 -0.499286 -0.358260 0.174335 -0.332079 0.162419 -0.205606 -0.205751 0.268786 0.260031 0.207607 0.255745 0.187964 0.234361 0.212752 0.314490 0.229680 0.352501 0.248435 0.316573 0.285453 0.258069 0.231849 0.238724 0.239330 0.244791 0.00000 1.25630266e+00 4.59293092e-01 1.20598946e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1932 1.1674 3.0653 4.5777 -141.0962 -149.7475 -156.0547 0.1532 -1.9381 -4.5286 7.8699 -0.7813 -7.0886 0.1532 -1.9381 -4.5286 101.9969 26.1740 24.5601 -31.9978 102.0286 0.1495 5.5006 0.3359 -20.4667 49.4337 -9071.4575 -3174.1560 -1706.3841 -110.3939 809.4991 -332.3108 159.4810 468.4387 141.4004 -2251.7709 -2028.9494 -831.1745 58.3732 161.2718 60.6674 0 -1297.8069326 4.314E-9 1.455E-5 5.8511032,-0.5809087,-5.2701945,0.1139102,-1.4409301,-3.3669226 C01 [X(C20H18O7)] 1.2563027 0.4592931 1.2059895 @ 0.000031615 -0.000002068 -0.000007391 -0.000018544 -0.000009750 0.000007495 -0.000023454 0.000016458 -0.000011343 0.000003447 0.000002952 0.000009166 0.000006199 0.000008574 -0.000004657 0.000011612 -0.000008046 -0.000037483 0.000007240 -0.000000138 -0.000032009 0.000011881 -0.000010081 -0.000027325 0.000016997 0.000035615 0.000018649 -0.000011542 0.000004540 -0.000017082 -0.000063057 -0.000002890 -0.000013285 0.000026316 -0.000000055 -0.000006859 0.000001520 -0.000031174 0.000050284 0.000013275 -0.000022861 0.000030266 -0.000008606 0.000023496 -0.000026619 -0.000007573 0.000022396 -0.000007985 0.000016001 -0.000004840 -0.000025305 0.000011794 -0.000011687 -0.000009190 -0.000012973 0.000009733 0.000000195 -0.000000433 -0.000021682 0.000031601 0.000014479 -0.000000295 0.000010558 -0.000012534 -0.000021412 0.000003659 -0.000007819 0.000001057 0.000013992 0.000014529 0.000011235 0.000005871 -0.000020376 0.000011611 -0.000000592 -0.000009086 -0.000001443 0.000025709 0.000003200 -0.000012429 0.000012162 -0.000001477 0.000004105 0.000003304 -0.000004920 -0.000003534 -0.000006309 0.000003674 -0.000002416 0.000002763 -0.000001053 0.000006347 -0.000001520 0.000003822 -0.000000546 -0.000004309 0.000000881 -0.000002670 -0.000005760 -0.000000203 -0.000007265 -0.000003153 0.000003214 0.000001165 0.000002659 0.000006689 -0.000002563 0.000007857 0.000010281 0.000006082 -0.000016251 0.000006818 -0.000011188 0.000007038 -0.000000734 -0.000000471 -0.000006351 -0.000001794 0.000008753 0.000000850 -0.000006655 0.000004162 0.000000492 -0.000002403 0.000000081 0.000010954 -0.000002136 -0.000000127 0.000010925 -0.000002333 0.000007084 0.000002448 -0.000005780 0.000006182 0.000001883 352.20979999999975 AuxInfo=1/0/N:22,17,24,19,21,16,12,11,27,26,15,13,8,9,25,20,23,18,14,10,2,3,1,7,5,6,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:45OOO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s9;s2s8;s10;s3s9;s14;s13;s13;s4s16;s17;s5s18s19;s15;s15;s6s21;s22;s7s23s24;s4s5;s6s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s2;s19;s21;s22;s24;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000158370 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H18O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.20979999999975 0 1 AuxInfo=1/0/N:22,17,24,19,21,16,12,11,27,26,15,13,8,9,25,20,23,18,14,10,2,3,1,7,5,6,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:45OOO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s9;s2s8;s10;s3s9;s14;s13;s13;s4s16;s17;s5s18s19;s15;s15;s6s21;s22;s7s23s24;s4s5;s6s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s2;s19;s21;s22;s24;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16096.inp" -scrdir="/scratch/" chk=000158370-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000158370 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000297 0.000060 0.105713 0.025718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.523231e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2423.0925907163 306 720 306 97 97 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 0 352.20979999999975 AuxInfo=1/0/N:22,17,24,19,21,16,12,11,27,26,15,13,8,9,25,20,23,18,14,10,2,3,1,7,5,6,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:45OOO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s9;s2s8;s10;s3s9;s14;s13;s13;s4s16;s17;s5s18s19;s15;s15;s6s21;s22;s7s23s24;s4s5;s6s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s2;s19;s21;s22;s24;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.739847 0.000000 3.191155 5.280423 0.000000 5.258061 7.952673 4.924542 0.000000 6.349530 8.494126 6.826530 2.398249 0.000000 7.729267 4.427427 6.163106 9.251580 10.269361 0.000000 8.740296 6.424111 6.423717 9.127748 10.389737 2.398457 0.000000 2.450578 2.517534 3.405305 5.707160 6.499907 5.647958 6.959336 0.000000 2.410736 3.107953 2.442444 6.156864 7.421523 5.429633 6.592034 1.573498 0.000000 1.475787 3.891530 3.740285 5.062764 5.717048 7.198119 8.355445 1.579672 2.500925 0.000000 1.472432 4.232258 2.810787 6.263742 7.565150 6.931323 8.038244 2.436701 1.542611 2.389872 0.000000 3.525177 1.473343 4.820053 7.073726 7.539463 5.632238 7.377347 1.544128 2.584446 2.558118 3.340182 0.000000 2.443141 4.908808 4.085512 3.764815 4.198553 7.771254 8.631205 2.611557 3.619631 1.520118 3.628337 3.687130 0.000000 3.215733 4.093748 1.268940 5.556828 7.169086 5.082059 5.694375 2.582077 1.540845 3.416478 2.562867 3.834961 4.031649 0.000000 4.628424 4.104175 2.405040 6.194313 7.740601 3.769888 4.193953 3.364835 2.623774 4.542980 3.944281 4.335695 5.023907 1.500487 0.000000 2.870782 5.747944 3.467777 2.523109 3.652307 7.884075 8.351994 3.342016 3.916191 2.545686 3.949869 4.705599 1.427072 3.788431 4.755419 0.000000 3.661849 5.424492 5.464831 4.182085 3.762243 8.499626 9.441940 3.542225 4.821813 2.540724 4.875556 4.201457 1.415536 5.326580 6.163921 2.470413 0.000000 4.214002 6.837848 4.555764 1.420690 2.327568 8.698306 8.938208 4.572573 5.251096 3.799756 5.339314 5.847191 2.401060 4.964216 5.731963 1.393070 2.776323 0.000000 4.842920 6.613785 6.242251 3.646428 2.527270 9.282161 9.976787 4.774748 6.000643 3.863540 6.102839 5.504365 2.480560 6.251561 6.972055 2.894336 1.423291 2.452998 0.000000 5.024385 7.213364 5.825299 2.322520 1.418977 9.347882 9.716304 5.160525 6.141232 4.314365 6.256099 6.182890 2.794807 6.061917 6.749998 2.460233 2.398384 1.413497 1.395399 0.000000 5.312742 3.281084 3.710471 7.262567 8.523747 2.521705 3.644880 3.513213 3.023845 4.980046 4.519924 3.977587 5.628424 2.570118 1.433246 5.661935 6.595302 6.649169 7.488558 7.480529 0.000000 5.608382 5.445980 2.802813 6.090925 7.836555 4.182929 3.747462 4.601050 3.906453 5.603867 5.053949 5.680929 5.803134 2.499557 1.424172 5.216156 6.932324 5.952656 7.520652 7.054227 2.477774 0.000000 6.673897 4.212806 4.809977 8.052778 9.276082 1.421059 2.321981 4.798978 4.414269 6.275945 5.903767 5.138467 6.788530 3.807462 2.405913 6.738715 7.660807 7.573180 8.426679 8.357983 1.391946 2.777656 0.000000 6.953215 6.076607 4.216227 7.059313 8.682953 3.651435 2.521186 5.682054 5.105438 6.818851 6.364833 6.573880 6.972174 3.823369 2.483820 6.413634 7.984556 7.011902 8.486130 8.014131 2.898370 1.414136 2.457690 0.000000 7.379445 5.525687 5.016671 7.972469 9.355541 2.323019 1.409921 5.729125 5.272512 7.075458 6.688022 6.310080 7.378996 4.296919 2.798634 7.067557 8.287412 7.739209 8.883030 8.603528 2.459947 2.394369 1.413615 1.399951 0.000000 6.441170 8.982564 6.393491 1.484138 1.488838 10.353450 10.200164 6.830094 7.468722 6.095146 7.565517 8.073203 4.649476 6.960610 7.533422 3.670118 4.640371 2.306792 3.671812 2.304365 8.510841 7.412251 9.233033 8.270422 9.133954 0.000000 8.964378 5.898661 7.039179 9.955726 11.042741 1.483849 1.492843 6.968003 6.686013 8.479310 8.175578 7.069864 8.926932 6.101543 4.657717 8.880525 9.659323 9.574950 10.317798 10.253728 3.671540 4.642072 2.308957 3.679770 2.306774 11.021439 0.000000 3.209565 2.751372 3.430850 5.207089 5.952596 5.185805 6.305304 1.105501 2.224264 2.216054 3.324472 2.170437 2.617308 2.608975 3.022354 3.119881 3.432535 4.153824 4.443357 4.708570 3.182699 4.094770 4.308943 5.060370 5.116428 6.284383 6.411874 0.000000 3.331685 2.654848 3.238482 7.215620 8.430228 4.900970 6.329007 2.197719 1.105246 3.363675 2.199044 2.575883 4.593542 2.170955 2.776987 4.991908 5.687835 6.308411 6.913685 7.142905 2.718709 4.159066 4.063374 5.180216 5.102706 8.518949 6.220035 2.835125 0.000000 2.113627 3.960475 4.793302 5.887903 6.203895 7.775583 9.146303 2.203227 3.237004 1.113544 2.960873 2.492351 2.155183 4.389840 5.464707 3.432951 2.623710 4.542968 4.039420 4.786960 5.708964 6.611176 6.995988 7.781609 7.916869 6.768867 9.128595 2.944320 3.877628 0.000000 2.072028 5.167348 2.505986 6.344104 7.917884 7.340883 8.205259 3.384321 2.220476 3.282016 1.100970 4.396991 4.289258 2.663145 4.084561 4.286948 5.622821 5.622028 6.737116 6.697544 4.882684 4.985006 6.210458 6.338141 6.827939 7.716786 8.475184 4.121202 2.809857 3.939516 0.000000 2.130449 4.189088 3.867402 7.256974 8.392655 7.287502 8.636955 2.910792 2.193695 2.880109 1.110719 3.308456 4.301030 3.476184 4.716263 4.862133 5.383317 6.245672 6.708025 7.036639 5.038619 5.929307 6.413565 7.171693 7.342616 8.502484 8.606323 3.951412 2.390701 3.057805 1.813176 0.000000 3.472342 2.050343 5.155963 7.736559 8.265593 6.271018 8.100915 2.190143 2.768481 2.840375 3.111665 1.104166 4.207724 4.237546 4.914068 5.264775 4.768408 6.493633 6.152887 6.869517 4.585470 6.308189 5.801090 7.266475 7.014605 8.771310 7.734832 3.090942 2.586431 2.532261 4.173256 2.721872 0.000000 3.992051 2.131784 5.591442 7.071762 7.176319 6.274954 8.010873 2.187361 3.540135 2.748466 4.153864 1.110305 3.581040 4.695675 5.172072 4.784675 3.707012 5.760792 4.963107 5.838813 4.816493 6.437585 5.872669 7.285400 7.008518 7.899623 7.685053 2.548000 3.669545 2.400273 5.235419 4.123775 1.794663 0.000000 2.604828 5.787027 2.501244 2.851978 4.511319 7.602015 7.953787 3.345095 3.454122 2.762067 3.426845 4.846282 2.197928 3.074724 4.161753 1.093782 3.463016 2.184630 3.987860 3.460645 5.248984 4.547799 6.354894 5.840307 6.609904 4.224739 8.556193 3.227104 4.549864 3.792766 3.531947 4.457036 5.316694 5.163196 0.000000 3.974663 5.186920 6.135550 5.277335 4.680929 8.681933 9.865643 3.672744 5.073374 2.735856 5.099639 3.922466 2.175328 5.837011 6.657916 3.458150 1.096431 3.872445 2.174498 3.392888 6.896984 7.574529 7.977390 8.597553 8.752159 5.675691 9.923905 3.731282 5.798215 2.370547 5.973956 5.394298 4.390170 3.217265 4.362222 0.000000 5.232711 0.990528 5.517935 7.763651 8.178305 4.047331 5.984740 2.826964 3.621964 4.218298 4.879833 2.027959 4.967855 4.337669 4.112453 5.745897 5.353643 6.691173 6.400367 6.977910 3.210874 5.325622 3.928451 5.808414 5.184784 8.713541 5.462688 2.667749 3.324215 4.364600 5.791657 4.992190 2.873121 2.334208 5.877860 5.165114 0.000000 5.795090 7.229842 7.315979 4.497460 2.841940 9.986670 10.736364 5.623032 6.945523 4.745184 7.058604 6.151149 3.476363 7.268645 7.928336 3.987069 2.205439 3.448608 1.092777 2.175716 8.343501 8.488952 9.228008 9.386693 9.711310 4.217048 11.017930 5.286840 7.803141 4.736777 7.744728 7.581764 6.793332 5.454103 5.080535 2.528243 6.960952 0.000000 5.018871 2.289008 4.097091 7.638561 8.721531 2.825387 4.489671 3.041899 2.690786 4.593635 4.171967 3.143216 5.455874 2.839697 2.218948 5.756088 6.347966 6.843157 7.381979 7.569042 1.094296 3.481917 2.169123 3.992448 3.451312 8.856853 4.204710 2.947592 2.125466 5.150189 4.719492 4.485395 3.669757 4.036680 5.441145 6.484669 2.403041 8.187574 0.000000 5.478567 6.180902 2.415665 5.497972 7.464046 5.277021 4.680674 4.927151 4.177870 5.657540 5.061122 6.193331 5.709715 2.643951 2.159026 4.893251 6.902826 5.546353 7.396464 6.765881 3.450398 1.094218 3.871078 2.183033 3.399342 6.861037 5.686103 4.471446 4.632529 6.730691 4.817434 6.037780 6.774456 6.923021 4.104880 7.655770 6.113960 8.409417 4.366333 0.000000 7.771951 7.151360 4.872100 7.293887 8.992913 4.501093 2.836046 6.649186 6.071905 7.688657 7.248547 7.611123 7.709489 4.696959 3.480025 7.000741 8.707493 7.449102 9.080413 8.472706 3.990850 2.197520 3.452214 1.092535 2.179139 8.446493 4.223952 5.986149 6.210704 8.690998 7.127926 8.106322 8.317502 8.289734 6.406543 9.395445 6.848901 9.975299 5.084844 2.547123 0.000000 6.771947 9.761678 6.918345 2.122328 2.123316 11.303391 11.158171 7.496719 8.064910 6.590154 7.967811 8.756064 5.174488 7.603213 8.309248 4.205226 5.163259 2.933606 4.204052 2.930558 9.352753 8.198193 10.141947 9.127187 10.049500 1.106779 11.996696 7.070321 9.146839 7.209072 8.040357 8.877957 9.362768 8.588042 4.692304 6.165569 9.567174 4.684478 9.673764 7.562267 9.285750 0.000000 7.282335 9.466719 6.856065 2.117293 2.119770 10.411437 10.043563 7.445107 8.058406 6.888553 8.306430 8.687125 5.466234 7.401943 7.783809 4.447363 5.458857 3.124493 4.450476 3.121357 8.744657 7.493300 9.317977 8.193180 9.078079 1.100790 10.946112 6.776418 9.071099 7.613017 8.437191 9.283167 9.461998 8.526405 4.919470 6.483999 9.108705 4.910383 9.189697 6.945653 8.249675 1.841691 0.000000 9.524051 6.457607 7.537706 10.814300 12.007483 2.124309 2.122359 7.625087 7.172529 9.153163 8.601234 7.678178 9.715860 6.613972 5.206604 9.671576 10.517731 10.439998 11.244869 11.182668 4.225596 5.191628 2.949164 4.233397 2.945707 11.939030 1.105594 7.183337 6.592033 9.787628 8.830716 8.960987 8.228015 8.375163 9.267558 10.760811 6.147399 11.975187 4.696823 6.208667 4.714003 12.885311 11.886523 0.000000 9.620014 6.288151 7.838925 10.342787 11.235890 2.118691 2.121900 7.491814 7.408061 8.994972 8.931196 7.495799 9.351710 6.884345 5.455345 9.355240 9.949123 9.952771 10.527933 10.508125 4.435437 5.436405 3.116146 4.435959 3.108870 11.302223 1.100615 6.851375 6.976429 9.594673 9.310697 9.355810 8.231601 7.980987 9.139264 10.176447 5.717272 11.143242 4.882564 6.466282 4.892154 12.320889 11.168227 1.842136 0.000000 C20H18O7 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 0 352.20979999999975 AuxInfo=1/0/N:22,17,24,19,21,16,12,11,27,26,15,13,8,9,25,20,23,18,14,10,2,3,1,7,5,6,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:45OOO1OOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s1s9;s2s8;s10;s3s9;s14;s13;s13;s4s16;s17;s5s18s19;s15;s15;s6s21;s22;s7s23s24;s4s5;s6s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s2;s19;s21;s22;s24;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2726683 0.1058735 0.0922904 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= 16231 LenP2D= 50255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.74D-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= 289 290 290 291 291 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1297.46550577220 -1297.57338341528 -0.107877643081 -1297.68014468297 -0.106761267694 -1294.70708420109 2.973060481881 -1297.48094874855 -2.773864547454 -1297.79066343720 -0.309714688656 -1297.80477829753 -0.014114860324 -1297.80608544762 -0.001307150098 -1297.80669692610 -0.000611478475 -1297.80672315728 -0.000026231185 -1297.80690103691 -0.000177879626 -1297.80689970767 0.000001329241 -1297.80690218266 -0.000002474990 -1297.80690223666 -0.000000054005 -1297.80690239225 -0.000000155586 -1297.80690240552 -0.000000013271 -1297.80690240588 -0.000000000360 -1297.80690240594 -0.000000000063 -1297.80690240595 -0.000000000004 -1297.80690241 19 1.291865688589e+03 -7.880011474323e+03 2.867246292612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117932310. IVT= 304336 IEndB= 304336 NGot= 2818572288 MDV= 1715107047 LenX= 1715107047 LenY= 1715012970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117641438. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 5.45D+02 1.28D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 2.27D+02 2.93D+00. 135 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 1.13D+00 9.78D-02. 135 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 1.33D-03 3.01D-03. 113 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 2.08D-07 3.59D-05. 13 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 1.68D-11 3.40D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 2.87D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 669 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.250 -1.121 244.814 -18.944 -13.447 193.979 472.806 -4.847 482.609 -63.840 -47.073 405.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4815.500S Sat Sep 2 03:48:44 2017 -18.82964 -18.82463 -18.80773 -18.80562 -18.78019 -18.75862 -18.75480 -10.03187 -10.01398 -9.99179 -9.99035 -9.98520 -9.96670 -9.96538 -9.96269 -9.95940 -9.94127 -9.93048 -9.93047 -9.92814 -9.92813 -9.92246 -9.92233 -9.91487 -9.91426 -9.90921 -9.90454 -1.04549 -1.02448 -0.96178 -0.95230 -0.94541 -0.94060 -0.93580 -0.80392 -0.78682 -0.74684 -0.71884 -0.71124 -0.70378 -0.68622 -0.67376 -0.64147 -0.63134 -0.60880 -0.59363 -0.58069 -0.56631 -0.55854 -0.55393 -0.52982 -0.51259 -0.48055 -0.47918 -0.47518 -0.47228 -0.46855 -0.46309 -0.45872 -0.45647 -0.44809 -0.42982 -0.42270 -0.41652 -0.40888 -0.39650 -0.39570 -0.39193 -0.38521 -0.38070 -0.37518 -0.36957 -0.36856 -0.35494 -0.35113 -0.34812 -0.34183 -0.33909 -0.32774 -0.32510 -0.32154 -0.32052 -0.31854 -0.31372 -0.30466 -0.30357 -0.29319 -0.28360 -0.27345 -0.26817 -0.24169 -0.23750 -0.21930 -0.20908 -0.20194 -0.19878 -0.18167 -0.09907 -0.05218 -0.03824 -0.02994 -0.00922 0.01291 0.01965 0.03067 0.03787 0.05467 0.05935 0.06228 0.07043 0.07349 0.08081 0.08923 0.09147 0.09751 0.09983 0.10624 0.11000 0.11784 0.12317 0.12555 0.13076 0.13947 0.14271 0.15738 0.15933 0.16214 0.16407 0.16597 0.17186 0.17395 0.18104 0.18908 0.19609 0.20100 0.20412 0.20622 0.21278 0.21652 0.22070 0.22620 0.23287 0.23802 0.24021 0.24267 0.24840 0.25521 0.26244 0.26753 0.27616 0.28075 0.28121 0.28497 0.29019 0.29297 0.29549 0.30300 0.31260 0.32141 0.32422 0.33249 0.33616 0.33849 0.34113 0.34865 0.35754 0.35980 0.36324 0.36636 0.37024 0.37558 0.37788 0.38568 0.38948 0.39434 0.39912 0.40094 0.40797 0.40907 0.41243 0.41437 0.42242 0.42377 0.42921 0.43295 0.44060 0.45047 0.45789 0.46642 0.47635 0.49138 0.50006 0.50585 0.51097 0.51304 0.52124 0.53910 0.54873 0.55956 0.57284 0.58521 0.59914 0.60096 0.61294 0.62777 0.63029 0.64079 0.64835 0.65486 0.67095 0.69311 0.71189 0.73139 0.74152 0.74499 0.75183 0.75702 0.77154 0.78057 0.78680 0.80248 0.80954 0.81264 0.81919 0.82469 0.82777 0.83108 0.84052 0.84568 0.85729 0.87763 0.90839 0.91485 0.93241 0.93892 0.94357 0.95251 0.96218 0.97519 0.97732 0.99208 1.00253 1.00794 1.02074 1.03748 1.04592 1.05191 1.06409 1.07276 1.07539 1.08321 1.09870 1.11084 1.12863 1.14072 1.14705 1.16291 1.17438 1.18034 1.18502 1.20082 1.21207 1.22218 1.23489 1.28993 1.35882 1.37192 1.39691 1.41012 1.44313 1.45821 1.51276 1.68242 1.72476 1.73234 1.74340 1.75295 1.76525 1.84011 22.27622 22.31653 22.44027 22.45916 22.48033 22.50900 22.54365 22.54786 22.55631 22.56958 22.58552 22.62096 22.65103 22.66885 22.68299 22.69345 22.70872 22.72309 22.77321 22.79380 41.47371 41.51246 41.52738 41.53265 41.54724 41.56242 41.58186 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 O O O O 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 -0.244156 -0.439583 -0.220552 -0.263166 -0.264480 -0.264310 -0.251301 -0.172738 -0.255243 -0.214519 -0.369327 -0.429696 0.545675 0.094533 0.356881 -0.470344 -0.477782 0.191384 -0.330877 0.156886 -0.499403 -0.358475 0.174349 -0.332084 0.162450 -0.205460 -0.205901 0.268817 0.259926 0.207668 0.255796 0.187934 0.234386 0.212795 0.314548 0.229595 0.352496 0.248431 0.316525 0.285496 0.258080 0.231846 0.238705 0.239407 0.244785 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 O O O O C C C C C C C C C C C C C C C C C C C C -0.244156 -0.087087 -0.220552 -0.263166 -0.264480 -0.264310 -0.251301 0.096080 0.004683 -0.006850 0.074403 0.017486 0.545675 0.094533 0.356881 -0.155795 -0.248186 0.191384 -0.082446 0.156886 -0.182878 -0.072979 0.174349 -0.074004 0.162450 0.265091 0.278290 0.00000 1.14455008e+00 -1.71188563e-01 -1.37995140e+00 2.82249654e+02 -1.12138889e+00 2.44814212e+02 -1.89443828e+01 -1.34470453e+01 1.93978847e+02 -8.5791 -1.7498 0.0003 0.0006 0.0008 4.6482 8.4321 22.1112 31.4390 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 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