Gaussian 09 GINC-KIMIK2075 CBGUSER 000052845 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:16,17,10,11,22,23,18,20,19,21,12,14,13,15,6,7,8,9,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:48OONCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s3s4;s2s4;s5;s5;s3;s3;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s18s20;s19s21;s4;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18251.inp" -scrdir="/scratch/" chk=000052845.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 000052845 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 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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 R50 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 4 5 5 7 6 10 11 6 7 24 8 9 25 26 27 28 12 14 13 15 16 29 30 17 31 32 18 33 19 34 20 35 21 36 37 38 39 40 41 42 22 43 23 44 22 45 23 46 47 48 1.4281 1.4477 1.4478 1.4264 1.4362 1.4718 1.472 1.5133 1.5034 1.0959 1.5278 1.5279 1.0966 1.0989 1.0929 1.096 1.3967 1.3966 1.3967 1.3966 1.5148 1.0943 1.0972 1.5147 1.094 1.0974 1.3949 1.0865 1.3948 1.0865 1.3948 1.0865 1.3949 1.0864 1.0943 1.0955 1.0959 1.0945 1.0955 1.0963 1.3949 1.0861 1.3949 1.086 1.3949 1.0862 1.3949 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 4 5 6 6 10 1 1 1 6 6 7 1 1 1 2 2 8 3 3 3 4 4 25 2 2 2 4 4 27 5 5 12 5 5 13 3 3 3 16 16 29 3 3 3 17 17 31 8 8 18 9 9 19 8 8 20 9 9 21 10 10 10 37 37 38 11 11 11 40 40 41 12 12 22 13 13 23 14 14 22 15 15 23 18 18 20 19 19 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 7 10 11 11 6 7 24 7 24 24 2 8 9 8 9 9 4 25 26 25 26 26 4 27 28 27 28 28 12 14 14 13 15 15 16 29 30 29 30 30 17 31 32 31 32 32 18 33 33 19 34 34 20 35 35 21 36 36 37 38 39 38 39 39 40 41 42 41 42 42 22 43 43 23 44 44 22 45 45 23 46 46 20 47 47 21 48 48 105.8112 105.8058 111.4225 111.4032 109.4116 110.5563 102.7531 104.9456 114.0563 112.4716 111.2297 107.4273 109.6265 109.4939 109.5742 109.6289 111.0173 111.5319 111.8753 112.0432 106.6688 109.0077 105.3858 102.8355 110.034 107.8798 113.9633 112.6582 109.1488 120.1225 120.1382 119.7392 120.1208 120.1316 119.7476 111.4824 110.9563 111.6995 104.8696 109.8951 107.6552 111.4868 110.8606 111.6822 105.1628 109.7292 107.6516 120.1316 121.325 118.5415 120.1304 121.3236 118.5439 120.1329 121.3216 118.5433 120.1214 121.3276 118.549 112.4622 111.7404 109.6823 108.8528 106.5331 107.3111 112.6517 111.9697 109.4579 109.2143 106.1581 107.0778 119.9975 120.0173 119.9851 120.0019 120.012 119.9859 120.002 120.0197 119.9781 120.0076 120.0124 119.9799 119.9967 119.999 120.0043 119.991 119.9996 120.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 7 7 7 5 5 5 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 1 1 1 7 7 7 24 24 24 1 1 1 6 6 6 24 24 24 1 1 2 2 9 9 1 1 2 2 8 8 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 8 8 33 33 9 9 34 34 8 8 35 35 9 9 36 36 12 12 43 43 13 13 44 44 14 14 45 45 15 15 46 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 5 5 5 5 5 5 7 7 7 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 6 7 24 2 8 9 1 8 9 4 27 28 4 25 26 4 25 26 16 29 30 16 29 30 17 31 32 17 31 32 3 25 26 3 25 26 3 25 26 2 27 28 2 27 28 2 27 28 12 14 12 14 12 14 13 15 13 15 13 15 18 33 18 33 20 35 20 35 19 34 19 34 21 36 21 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 22 43 22 43 23 44 23 44 22 45 22 45 23 46 23 46 20 47 20 47 21 48 21 48 18 47 18 47 19 48 19 48 -153.7793 -31.6899 84.7131 12.6863 -106.3095 131.6739 12.837 131.8664 -106.0639 -31.8164 -153.5839 87.4362 179.9966 -60.6172 57.4831 57.5 176.8863 -65.0134 60.0094 176.4993 -63.3718 -176.3558 -59.8659 60.2629 -179.9992 -63.2026 56.8449 56.3547 173.1513 -66.8012 175.0209 52.5925 -60.7402 59.8328 -62.5956 -175.9283 -68.0307 169.5408 56.2081 39.5553 158.6181 -76.3154 159.2441 -81.6931 43.3734 -72.2591 46.8038 171.8703 -31.1036 148.9108 -148.7668 31.2476 89.9977 -89.9879 -148.8252 31.1939 -31.2078 148.8113 89.9955 -89.9854 -179.9992 -0.5141 -0.0135 179.4715 179.997 0.5328 0.0113 -179.4528 -179.9967 -0.5276 -0.0158 179.4533 179.9955 0.5198 0.0145 -179.4611 -73.8822 48.8906 167.7632 165.9743 -71.253 47.6196 50.5193 173.292 -67.8353 -76.7083 46.8569 165.4358 163.0817 -73.3531 45.2258 47.5543 171.1194 -70.3017 0.0095 179.8714 -179.4898 0.3721 0.007 179.8706 -179.4767 0.3868 -0.0051 -179.863 179.4738 -0.3841 -0.0045 -179.875 179.4856 -0.3849 -0.0032 179.9296 -179.8651 0.0676 0.003 179.933 -179.8606 0.0695 0.0011 -179.9317 179.859 -0.0738 -0.0043 -179.9343 179.8662 -0.0638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15433 LenP2D= 47855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.34D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00235 0.00311 0.00508 0.00539 0.00591 0.00668 0.00775 0.00859 0.01265 0.01516 0.01647 0.01980 0.02066 0.02133 0.02143 0.02150 0.02151 0.02156 0.02157 0.02158 0.02159 0.02161 0.02166 0.02178 0.02208 0.02218 0.02305 0.02532 0.04157 0.04479 0.04603 0.04755 0.04859 0.05328 0.05511 0.05637 0.05655 0.05701 0.05721 0.05778 0.05872 0.06082 0.06305 0.07878 0.09301 0.09591 0.09728 0.10222 0.10854 0.11134 0.12095 0.12833 0.13032 0.13112 0.14834 0.15207 0.15492 0.15775 0.15848 0.15963 0.15985 0.15995 0.15999 0.16001 0.16003 0.16012 0.16019 0.16029 0.16089 0.16185 0.16364 0.16453 0.19214 0.19843 0.19969 0.20911 0.21829 0.21993 0.22014 0.22062 0.22584 0.23588 0.23753 0.24792 0.25754 0.26855 0.28028 0.29273 0.29343 0.30247 0.30723 0.31198 0.31637 0.32082 0.33271 0.33861 0.34021 0.34055 0.34120 0.34137 0.34160 0.34187 0.34237 0.34260 0.34366 0.34425 0.34448 0.34664 0.34899 0.35021 0.35219 0.35262 0.35264 0.35265 0.35269 0.35271 0.35281 0.35314 0.35479 0.35881 0.38293 0.39370 0.39807 0.41270 0.42238 0.42360 0.42608 0.42990 0.45058 0.46148 0.46337 0.46398 0.46448 0.46558 0.46590 0.46877 0.49956 RFO step: Lambda=-1.57340728D-08. 1 2 0.00081997 0.00000025 0.00000082 0.00000081 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 R50 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 A88 A89 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 2.82517 2.83080 2.78202 2.79615 2.80975 2.81507 2.81739 2.90852 2.92790 2.09040 2.88647 2.90487 2.08563 2.10884 2.07555 2.09196 2.67487 2.67664 2.67839 2.67369 2.91050 2.08820 2.11604 2.91073 2.08983 2.11587 2.66964 2.06932 2.66825 2.06977 2.66705 2.06667 2.67256 2.06945 2.08861 2.08660 2.09008 2.08778 2.08629 2.08997 2.67071 2.07081 2.67470 2.07107 2.67353 2.07108 2.67155 2.07121 2.07121 2.07113 1.87995 1.82923 1.97223 1.95926 1.96760 1.91748 1.82311 1.85769 1.98683 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-0.00008 0.00003 0.00001 0.00004 0.00003 -0.00005 -0.00007 0.00005 0.00007 0.00000 0.00002 -0.00005 -0.00021 0.00000 -0.00017 0.00032 0.00033 0.00030 0.00038 0.00039 0.00036 0.00028 0.00029 0.00026 -0.00076 -0.00072 -0.00076 -0.00070 -0.00065 -0.00069 -0.00075 -0.00070 -0.00074 0.00001 0.00001 0.00004 0.00004 0.00003 0.00004 0.00001 0.00002 0.00003 0.00002 0.00005 0.00004 -0.00002 -0.00001 0.00014 0.00015 -0.00004 -0.00002 -0.00004 -0.00002 -0.00006 -0.00001 -0.00007 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00005 0.00000 0.00004 -0.00001 2.82522 2.83073 2.78212 2.79617 2.80980 2.81515 2.81742 2.90846 2.92785 2.09044 2.88650 2.90489 2.08562 2.10884 2.07555 2.09198 2.67488 2.67663 2.67835 2.67372 2.91051 2.08819 2.11603 2.91075 2.08984 2.11587 2.66963 2.06932 2.66826 2.06977 2.66707 2.06666 2.67255 2.06945 2.08860 2.08660 2.09008 2.08778 2.08629 2.08997 2.67072 2.07081 2.67469 2.07107 2.67351 2.07108 2.67156 2.07121 2.07121 2.07113 1.88002 1.82927 1.97221 1.95917 1.96759 1.91749 1.82309 1.85772 1.98693 1.93483 1.93613 1.82387 1.89126 1.92002 1.90032 1.92319 1.99691 1.93370 1.90870 1.96048 1.88588 1.90589 1.86658 1.81181 1.86692 1.92992 1.99089 1.93993 1.92003 2.10379 2.09433 2.08387 2.08075 2.11740 2.08478 1.97572 1.87624 1.94097 1.89219 1.91612 1.85772 1.97383 1.88173 1.93818 1.89443 1.91744 1.85340 2.10001 2.09245 2.09072 2.09891 2.07886 2.10534 2.09875 2.07430 2.11008 2.09940 2.07320 2.11057 1.95836 1.92132 1.92478 1.88610 1.87484 1.89666 1.95469 1.92306 1.92623 1.88312 1.87740 1.89761 2.09740 2.09035 2.09541 2.09776 2.09142 2.09400 2.09878 2.09064 2.09376 2.09711 2.09078 2.09529 2.08749 2.09777 2.09791 2.08839 2.09664 2.09816 -2.15287 -0.01522 2.03440 -0.38336 -2.40753 1.68079 0.64708 2.66494 -1.41490 -0.65307 -2.76381 1.42883 -2.56911 -0.49220 1.57732 1.46522 -2.74106 -0.67154 1.29085 -2.90312 -0.87599 -2.74782 -0.65861 1.36852 -2.70447 -0.60990 1.41373 1.32744 -2.86118 -0.83755 -3.12949 1.06307 -0.96126 1.11630 -0.97433 -2.99865 -1.08108 3.11148 1.08716 0.40506 2.43024 -1.66999 2.49665 -1.76135 0.42161 -1.58985 0.43533 2.61829 -1.56540 1.52348 2.74383 -0.45047 0.58368 -2.61062 -2.76198 0.40386 -0.76013 2.40571 1.38772 -1.72962 3.08137 -0.06415 -0.00783 3.12984 -3.09106 0.06241 -0.00158 -3.13129 -3.12584 0.02860 -0.00804 -3.13678 3.12313 -0.02433 0.00584 3.14156 -1.10079 1.00042 3.09308 3.10235 -1.07963 1.01303 1.07955 -3.10242 -1.00976 -1.07955 1.01665 3.11253 3.11635 -1.07063 1.02524 1.09675 -3.09023 -0.99436 0.00953 -3.13770 -3.12814 0.00782 0.00583 -3.13570 3.13437 -0.00715 0.00932 -3.13404 3.13879 -0.00457 -0.00143 3.14118 -3.13702 0.00559 -0.00177 3.13544 -3.13772 -0.00050 -0.00135 3.13994 3.14017 -0.00172 -0.00763 3.13835 3.13574 -0.00148 -0.00084 3.14104 3.13973 -0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.004013 0.000820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.300684e-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 R49 R50 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 4 5 5 7 6 10 11 6 7 24 8 9 25 26 27 28 12 14 13 15 16 29 30 17 31 32 18 33 19 34 20 35 21 36 37 38 39 40 41 42 22 43 23 44 22 45 23 46 47 48 1.495 1.498 1.4722 1.4797 1.4869 1.4897 1.4909 1.5391 1.5494 1.1062 1.5275 1.5372 1.1037 1.116 1.0983 1.107 1.4155 1.4164 1.4173 1.4149 1.5402 1.105 1.1198 1.5403 1.1059 1.1197 1.4127 1.095 1.412 1.0953 1.4113 1.0936 1.4143 1.0951 1.1052 1.1042 1.106 1.1048 1.104 1.106 1.4133 1.0958 1.4154 1.096 1.4148 1.096 1.4137 1.096 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 A89 4 5 6 6 10 1 1 1 6 6 7 1 1 1 2 2 8 3 3 3 4 4 25 2 2 2 4 4 27 5 5 12 5 5 13 3 3 3 16 16 29 3 3 3 17 17 31 8 8 18 9 9 19 8 8 20 9 9 21 10 10 10 37 37 38 11 11 11 40 40 41 12 12 22 13 13 23 14 14 22 15 15 23 18 18 20 19 19 21 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 7 10 11 11 6 7 24 7 24 24 2 8 9 8 9 9 4 25 26 25 26 26 4 27 28 27 28 28 12 14 14 13 15 15 16 29 30 29 30 30 17 31 32 31 32 32 18 33 33 19 34 34 20 35 35 21 36 36 37 38 39 38 39 39 40 41 42 41 42 42 22 43 43 23 44 44 22 45 45 23 46 46 20 47 47 21 48 48 107.7132 104.807 113.0004 112.2576 112.7351 109.8636 104.4566 106.4378 113.8368 110.861 110.9358 104.4975 108.3606 110.0114 108.8767 110.1911 114.4177 110.7981 109.3603 112.3277 108.0463 109.1993 106.948 103.8084 106.9653 110.5784 114.0722 111.1474 110.0098 120.543 119.9909 119.3982 119.2124 121.3236 119.4496 113.2028 107.5028 111.2103 108.4129 109.7853 106.4359 113.0914 107.8188 111.0496 108.5426 109.8605 106.19 120.3205 119.8868 119.7923 120.2593 119.1104 120.6261 120.2492 118.8488 120.8984 120.2859 118.7839 120.9294 112.2063 110.0831 110.2832 108.0654 107.4188 108.6712 111.9935 110.1862 110.3655 107.8925 107.568 108.7246 120.1722 119.7688 120.0582 120.1912 119.8305 119.9783 120.2505 119.7861 119.9633 120.1562 119.7934 120.0505 119.6057 120.1924 120.2014 119.6564 120.1296 120.214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 7 7 7 5 5 5 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 1 1 1 7 7 7 24 24 24 1 1 1 6 6 6 24 24 24 1 1 2 2 9 9 1 1 2 2 8 8 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 8 8 33 33 9 9 34 34 8 8 35 35 9 9 36 36 12 12 43 43 13 13 44 44 14 14 45 45 15 15 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 5 5 5 5 5 5 7 7 7 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 6 7 24 2 8 9 1 8 9 4 27 28 4 25 26 4 25 26 16 29 30 16 29 30 17 31 32 17 31 32 3 25 26 3 25 26 3 25 26 2 27 28 2 27 28 2 27 28 12 14 12 14 12 14 13 15 13 15 13 15 18 33 18 33 20 35 20 35 19 34 19 34 21 36 21 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 22 43 22 43 23 44 23 44 22 45 22 45 23 46 23 46 20 47 20 47 21 48 21 48 18 47 18 47 19 48 19 -123.3187 -0.8465 116.5918 -21.993 -137.964 96.274 37.0947 152.7058 -81.0497 -37.4213 -158.3598 81.8603 -147.2199 -28.227 90.3492 83.9233 -157.0837 -38.5076 73.9785 -166.3175 -50.1742 -157.4113 -37.7073 78.436 -154.9265 -34.9152 81.0304 76.0782 -163.9105 -47.9649 -179.31 60.907 -55.0755 63.9583 -55.8246 -171.8071 -61.945 178.2721 62.2896 23.1942 139.2276 -95.6976 143.0303 -100.9362 24.1385 -91.1059 24.9276 150.0023 -89.7371 87.2483 157.169 -25.8456 33.4009 -149.6137 -158.274 23.1123 -43.5781 137.8082 79.4832 -99.1306 176.5529 -3.6708 -0.4503 179.326 -177.1071 3.5742 -0.0872 -179.4058 -179.1003 1.6345 -0.4603 -179.7254 178.9452 -1.3819 0.3347 180.0076 -63.0888 57.3011 177.2032 177.7298 -61.8804 58.0217 61.8379 -177.7722 -57.8701 -61.8097 58.2912 178.3779 178.594 -61.3052 58.7816 62.8819 -177.0172 -56.9305 0.5452 -179.7775 -179.2313 0.446 0.3319 -179.6647 179.5858 -0.4108 0.5322 -179.5685 179.8367 -0.264 -0.0804 179.9772 -179.7462 0.3114 -0.0994 179.6486 -179.7758 -0.0278 -0.0742 179.906 179.9224 -0.0974 -0.4378 179.8142 179.6631 -0.0849 -0.0514 179.9685 179.8909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 286.2194999999998 AuxInfo=1/0/N:16,17,10,11,22,23,18,20,19,21,12,14,13,15,6,7,8,9,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:48OONCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s3s4;s2s4;s5;s5;s3;s3;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s18s20;s19s21;s4;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334005 0.000000 3.686828 4.322961 0.000000 1.428077 2.290757 2.438824 0.000000 1.447698 1.447840 4.671984 2.293873 0.000000 2.418074 3.657528 1.436152 1.513288 3.609695 0.000000 2.290733 1.426398 2.977520 1.503387 2.292570 2.530809 0.000000 2.432263 2.431594 5.677607 3.254513 1.527818 4.650415 3.479536 0.000000 2.430342 2.432476 5.639504 3.478660 1.527894 4.498084 3.250918 2.518554 0.000000 4.819330 5.703809 1.471791 3.756667 5.942492 2.402652 4.340311 6.992588 6.755596 0.000000 4.201933 4.653375 1.471971 2.860259 5.082221 2.402527 3.490318 5.756826 6.315721 2.402688 0.000000 2.805181 3.674678 6.114450 3.793889 2.535077 4.968821 4.464516 1.396657 3.347168 7.302317 6.118481 0.000000 3.673881 2.805894 6.484460 4.463803 2.535134 5.519222 3.790446 3.347147 1.396671 7.630391 7.172290 4.397138 0.000000 3.675861 2.805154 6.533053 4.210226 2.535249 5.700622 4.076133 1.396625 3.347262 7.935970 6.450024 2.415868 3.673994 0.000000 2.802953 3.675570 6.063055 4.073920 2.535190 4.760139 4.205777 3.347127 1.396577 6.969579 6.876154 3.673877 2.415942 4.397042 0.000000 5.090996 6.014739 2.468538 4.291058 6.176142 2.897978 4.679004 7.425242 6.661803 1.514789 3.761522 7.786948 7.454947 8.442053 6.704667 0.000000 5.650287 5.775351 2.468689 4.258955 6.419279 3.748411 4.569427 7.100954 7.628686 2.841730 1.514716 7.544429 8.352741 7.644207 8.262042 4.222695 0.000000 4.170034 4.798030 7.274710 5.029171 3.819772 6.210480 5.676303 2.419167 4.571246 8.470975 7.081275 1.394907 5.452442 2.789691 4.887763 9.065324 8.447840 0.000000 4.796767 4.170446 7.562329 5.674649 3.819710 6.562810 5.024875 4.571106 2.419053 8.583821 8.385061 5.452342 1.394778 4.887750 2.789769 8.203774 9.555664 6.443422 0.000000 4.799126 4.169629 7.629878 5.350179 3.819799 6.810097 5.376099 2.419071 4.571216 9.022891 7.369604 2.789655 4.887873 1.394810 5.452160 9.633841 8.537036 2.415960 5.973131 0.000000 4.167572 4.798945 7.204339 5.373433 3.819791 5.938733 5.345198 4.571137 2.418981 8.002221 8.133301 4.887849 2.789600 5.452179 1.394916 7.528565 9.476584 5.973218 2.415928 6.443099 0.000000 4.997083 4.996245 7.958412 5.692838 4.321221 7.029566 6.058543 2.793403 5.073719 9.262970 7.653937 2.416003 5.657498 2.415957 5.657275 9.913027 8.907749 1.394888 6.670282 1.394869 6.670134 0.000000 4.994572 4.997240 7.881469 6.056172 4.321260 6.743528 5.687935 5.073695 2.793366 8.751559 8.812817 5.657524 2.415972 5.657364 2.416127 8.237380 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1.106194 3.105186 2.192064 2.202063 3.992158 4.225903 4.224298 2.964437 5.125768 5.273425 4.167403 4.683694 4.883025 3.926834 6.157749 6.456077 5.389872 5.986973 6.274427 6.764922 0.000000 2.711217 3.763202 2.125286 2.153935 3.458456 1.103668 2.779360 4.880694 3.330487 2.525223 3.388040 5.573622 4.322645 5.803441 3.027403 2.730850 4.639886 6.927721 4.926602 7.114954 3.843980 7.605856 4.727981 3.084394 0.000000 2.686789 4.445859 2.171822 2.178054 4.011377 1.115950 3.533866 5.133560 4.384760 3.029461 2.620782 5.799748 5.620772 5.870224 4.037315 3.963245 4.136395 6.988625 6.396106 7.051071 5.064286 7.546921 6.163254 2.540898 1.783671 0.000000 3.304545 2.084263 3.265163 2.234984 3.262777 3.222502 1.098335 4.374664 4.061502 4.352843 4.012210 5.700294 4.479920 4.457813 4.967942 4.315004 4.370604 6.817545 5.629407 5.817755 6.027962 6.871776 6.315444 2.432839 3.601717 4.174524 0.000000 2.974919 2.136908 3.029157 2.205368 2.778883 2.646498 1.107020 4.235496 2.872529 3.684273 4.294903 5.301079 3.248207 4.854199 3.575113 3.232032 4.993231 6.615699 4.159204 6.261311 4.422209 7.027692 4.673849 3.078232 2.437255 3.702813 1.806636 0.000000 5.829982 6.317156 2.104841 4.565262 6.639741 3.400157 4.861496 8.067252 6.709677 1.105027 2.541620 8.997263 7.387294 8.643229 6.560480 2.160639 2.723414 10.303456 7.872254 9.997448 7.105414 10.759618 7.744566 4.846423 3.602794 3.869289 4.886223 4.497891 0.000000 5.101145 6.094166 2.163324 4.182562 6.018117 2.694858 4.799363 7.423940 5.883922 1.119758 2.917322 8.126303 6.724441 8.228899 5.405533 2.189415 3.860376 9.449178 7.091530 9.539577 5.858987 10.093171 6.699405 4.686198 2.601884 2.871295 5.204867 4.374507 1.781894 0.000000 3.973480 4.980877 2.110651 2.808631 5.181530 2.519929 3.855649 6.170748 6.017562 3.400002 1.105891 7.186740 7.079615 6.378492 6.129929 4.629898 2.163073 8.223554 8.073645 7.532217 7.258457 8.381520 8.157040 2.242330 3.597476 2.505446 3.819400 4.363841 3.616071 3.769658 0.000000 5.041356 6.236759 2.162313 3.947690 6.291871 2.927495 4.965237 7.435460 6.791504 2.674285 1.119670 8.305381 7.849717 7.866267 6.588373 4.189436 2.190427 9.434116 8.612991 9.054481 7.484669 9.777530 8.452687 3.760514 3.732648 2.701744 5.055420 5.127224 2.656797 2.692797 1.779650 0.000000 3.410673 4.115122 6.987141 4.826954 2.762651 5.577486 5.072585 2.178847 2.645706 7.784750 7.844062 1.095036 3.394639 3.438562 2.826354 7.677754 9.100694 2.175342 4.130895 3.917241 3.677778 3.439666 4.253858 5.438300 5.276696 5.639201 6.025335 5.302595 8.831620 7.795077 7.355607 8.269566 0.000000 4.126124 2.625919 6.265089 4.558142 2.727874 5.409804 3.568731 3.291913 2.172311 6.852917 7.470973 3.876949 1.095277 4.044264 3.433930 6.135240 8.265280 4.973323 2.183802 5.097562 3.920189 5.500413 3.447129 5.370814 4.938953 6.168802 4.235928 3.357291 7.763933 7.320375 7.295802 8.238883 3.876895 0.000000 3.341404 2.395004 6.154844 3.803280 2.733007 5.326868 3.537413 2.167280 4.134222 7.438892 6.605337 3.429981 4.622134 1.093636 5.277691 7.532122 7.297593 3.917544 6.024517 2.184752 6.542672 3.446856 6.861758 3.692745 5.680272 5.749940 3.709289 4.458773 8.161701 7.965317 5.870507 7.452577 4.334008 4.155001 0.000000 2.458125 3.992255 4.747650 3.395449 2.764111 3.328907 4.024029 3.629148 2.166378 5.228428 5.748320 3.623386 3.431908 4.946770 1.095106 5.220878 7.133051 4.927640 3.919527 5.969158 2.188938 5.965538 3.448899 4.293170 2.748656 3.314764 5.107998 3.901462 6.317250 5.030876 5.569553 5.971720 2.955281 4.327809 5.356729 0.000000 4.613754 4.779935 2.851225 3.844216 4.881415 2.928273 3.664620 6.401498 4.343323 2.209162 4.296948 7.129683 4.742544 7.303436 4.139830 1.105243 5.056470 8.534497 4.932510 8.679127 4.359213 9.229141 4.755219 4.741400 2.167309 3.744162 4.207288 2.753510 3.100362 2.569192 4.920322 4.667873 6.758560 5.296312 7.060711 4.313993 0.000000 5.396738 5.067901 2.774386 4.239593 5.633578 3.565915 3.747643 7.137504 5.428643 2.181577 4.004065 8.110353 5.677423 7.762106 5.580368 1.104183 4.204282 9.470771 6.046016 9.173104 5.958107 9.948808 6.182703 4.870864 3.298724 4.525133 3.803594 2.967640 2.509039 3.106741 4.756713 4.598267 7.937686 5.928489 7.274408 5.766302 1.788204 0.000000 6.214554 6.367928 3.477214 5.247391 6.602929 4.138333 5.104892 8.127617 6.124734 2.185511 4.626061 8.893356 6.451300 8.953195 5.863997 1.106022 5.019367 10.293514 6.520124 10.344567 5.942518 10.955605 6.275756 5.959981 3.631381 4.816929 5.386410 4.257588 2.487619 2.515117 5.529718 4.815246 8.522356 6.946032 8.613658 5.958247 1.782336 1.795671 0.000000 6.421969 6.747350 2.836947 4.993041 7.312092 4.278674 5.311096 8.573662 7.788660 2.938013 2.206284 9.678076 8.511367 8.821563 7.892662 4.002685 1.104806 10.855959 9.252402 10.102569 8.690047 11.052546 9.338828 4.802772 4.923864 4.665334 4.948461 5.332142 2.147515 3.637379 3.100418 2.573804 9.739057 8.679190 8.152220 7.575768 4.900179 3.879375 4.483712 0.000000 5.582679 5.585118 2.782210 4.118674 6.348315 3.978075 4.274962 7.466558 7.092180 3.606764 2.182878 8.695567 7.782543 7.492028 7.477714 4.464233 1.104019 9.779402 8.729598 8.729220 8.462349 9.799143 9.044645 3.701578 4.792443 4.513755 3.673225 4.590762 3.272770 4.478142 2.509183 3.108007 8.933314 7.770115 6.709516 7.221364 5.132878 4.081893 5.250162 1.785759 0.000000 6.368341 6.906331 3.478263 5.034322 7.417925 4.612994 5.628933 8.458271 8.191445 4.144567 2.186625 9.576500 9.071848 8.508348 8.356533 5.393575 1.105967 10.604838 9.997097 9.655570 9.356183 10.645303 10.131438 4.474299 5.530120 4.745082 5.205991 5.980287 3.632722 4.675036 2.496305 2.511583 9.776605 9.182403 7.815024 7.890488 6.110704 5.303443 6.033093 1.783641 1.796095 0.000000 5.323429 5.846697 9.107855 6.759744 4.729883 7.716509 7.030289 3.443617 5.013949 10.068420 9.753199 2.175740 5.518304 3.919823 5.324470 10.071343 10.962258 1.095825 6.246145 3.439088 6.074742 2.179360 6.502064 7.082506 7.601937 7.659676 7.814685 7.473965 11.072186 10.093655 9.074143 10.186791 2.500880 5.678845 5.013336 5.334690 9.199455 10.264025 10.962663 11.731352 10.734134 11.500626 0.000000 5.887689 4.929157 7.504449 6.327240 4.724269 6.688150 5.470161 5.361913 3.444807 7.634199 8.900878 5.452872 2.175855 6.364643 3.920483 6.584238 9.753222 6.515359 1.095961 7.288145 3.439785 7.361482 2.180516 7.321660 5.866464 7.398569 6.218483 4.829472 8.578261 7.921219 8.953043 9.507480 4.988191 2.515140 6.620664 5.015461 5.603785 6.551699 7.067150 9.945136 9.398212 10.764424 6.888310 0.000000 5.296382 4.800531 8.504394 6.087712 4.723250 7.556425 6.027919 3.443057 5.945615 9.821936 8.807466 3.918207 6.352075 2.174810 6.957810 9.976499 9.536063 3.438340 7.636522 1.095967 8.148211 2.179803 8.450669 5.867044 7.905579 7.763149 6.215260 6.911574 10.563959 10.246098 7.937985 9.557157 5.013173 5.872004 2.517414 6.975858 9.438954 9.773487 11.049860 10.468955 8.983377 9.905350 4.346380 8.150059 0.000000 4.866720 5.782379 6.293150 5.550699 4.749865 5.150252 5.784319 5.580034 3.444304 6.215318 7.512838 5.277256 3.921003 6.979833 2.177570 5.742084 8.815981 6.482414 3.440611 7.928722 1.096038 7.719512 2.179854 6.574647 4.188828 5.254569 6.850675 5.229144 7.293763 5.864776 7.612096 7.623581 4.309336 5.016206 7.442171 2.521746 4.685815 6.409157 6.097863 8.999725 8.954030 9.687071 6.607190 4.347707 8.985572 0.000000 6.055820 6.111003 9.742883 7.261352 5.459878 8.528195 7.407489 3.933673 6.279023 10.934241 10.167279 3.443267 6.705582 3.443894 6.978002 11.043896 11.156680 2.180977 7.729836 2.182418 7.967223 1.096039 8.310599 7.261874 8.678045 8.549646 7.898001 8.114532 11.818013 11.146817 9.327174 10.746804 4.345181 6.485330 4.354913 6.968685 10.322858 11.038266 12.049220 12.052731 10.765435 11.566350 2.513358 8.265667 2.513499 8.654248 0.000000 6.167717 6.133985 7.517922 6.715299 5.470835 6.587007 6.350842 6.242098 3.933980 7.356986 8.920241 6.016837 3.443923 7.534534 3.445027 6.405059 9.993270 7.152918 2.182168 8.464492 2.181572 8.303366 1.095993 7.800633 5.568807 7.038582 7.295239 5.603480 8.369956 7.290444 9.086032 9.248466 5.167109 4.353978 7.935805 4.357918 5.325702 6.775418 6.663983 10.087929 9.913264 10.985221 7.295104 2.513152 9.468717 2.514116 9.210569 0.000000 0.3613449 0.1679154 0.1283231 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= 271 272 272 272 273 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15481 LenP2D= 48053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.01D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 271 271 272 272 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.550491268678 -980.687309941010 -0.136818672331 -980.937813854123 -0.250503913114 -980.941456244381 -0.003642390258 -980.955095422995 -0.013639178614 -980.956272837590 -0.001177414596 -980.956316624497 -0.000043786907 -980.956322065393 -0.000005440896 -980.956346111530 -0.000024046138 -980.956352327046 -0.000006215516 -980.956351865666 0.000000461381 -980.956352467596 -0.000000601930 -980.956352473994 -0.000000006399 -980.956352474479 -0.000000000484 -980.956352474544 -0.000000000065 -980.956352474545 -0.000000000001 -980.956352475 16 9.774897432333e+02 -6.168738213859e+03 2.268002524733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 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. 8.42498386e-01 1.59382010e-01 2.19174487e-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 46 47 48 8 8 7 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 1 1 1 1 1 1 1 -0.012349354 -0.018250934 0.025224597 -0.020568049 0.015282198 -0.018828734 0.017924039 0.005729531 -0.012364541 0.020167677 0.011374040 0.002659645 -0.031413671 -0.001405150 0.005867618 -0.020894412 -0.007640536 0.010844827 0.020001918 -0.008296834 -0.016196197 0.010370413 -0.008454799 -0.006095677 0.011202406 0.009200469 0.001815107 0.001363067 -0.015004281 -0.010543792 0.002775192 0.000421408 -0.015452458 0.002202690 -0.003587750 0.011686427 -0.002535968 0.003684156 -0.011617887 -0.003237406 -0.001554909 -0.011730851 0.001306933 0.001171439 0.011964093 0.002029238 -0.011599197 0.008143659 0.010988201 0.010783291 -0.002980217 -0.001675145 0.003485691 0.007907832 -0.004438230 -0.003570925 -0.006650170 -0.004426001 0.004114686 -0.006735025 -0.001318254 -0.004144974 0.007934152 -0.007576280 0.011670083 0.002450591 -0.007436913 -0.011956527 0.000525391 0.006400429 0.008669794 -0.005328048 0.001049759 -0.005467036 -0.002318358 0.000111312 0.006850630 0.014014888 0.000516613 0.002811803 -0.004289585 0.008040615 -0.008259728 0.003149067 0.001317201 0.007634809 -0.004769155 0.002310921 0.007012036 0.012971486 -0.008891434 -0.000538674 -0.000061359 -0.000798785 0.006994545 0.012895784 0.005117168 -0.004467565 0.001550995 0.004014069 0.004663152 -0.003308313 0.004194283 -0.003899613 -0.003892798 0.005159546 0.004124206 0.002127440 -0.004923031 -0.003460078 0.003531955 -0.002602144 -0.000380771 -0.005324071 0.005798980 -0.003108907 0.002224365 0.005796331 -0.001835035 0.001487868 -0.000774285 -0.005048393 -0.003207025 0.000285815 0.006600596 -0.002129176 -0.000595749 0.002175220 0.006248946 -0.002831491 -0.002265177 -0.005612780 -0.002849675 0.002899153 -0.005232356 -0.000571837 -0.003003189 0.005915293 -0.003931063 0.005723324 0.001129941 -0.003805641 -0.005875275 0.000396605 0.031413671 0.008439723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -980.981141916716 -980.981152510867 -0.000010594151 -980.981152163055 0.000000347812 -980.981152635393 -0.000000472338 -980.981152644540 -0.000000009147 -980.981152648021 -0.000000003480 -980.981152648139 -0.000000000118 -980.981152648168 -0.000000000030 -980.981152648 8 9.758929173515e+02 -6.147771246909e+03 2.258622325974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257206 IEndB= 257206 NGot= 402653184 MDV= 402491299 LenX= 402491299 LenY= 402412458 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 -18.771701 -18.762282 -13.989958 -10.005984 -9.950244 -9.942588 -9.920965 -9.919792 -9.919159 -9.912440 -9.909403 -9.907809 -9.907263 -9.906759 -9.903849 -9.903571 -9.901565 -9.900404 -9.899931 -9.899133 -9.896680 -9.884454 -9.883120 -0.981009 -0.891893 -0.836614 -0.780475 -0.770031 -0.723104 -0.687688 -0.685312 -0.674011 -0.672196 -0.666940 -0.650124 -0.608504 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0.302541 0.306418 0.309799 0.315120 0.326124 0.329388 0.335849 0.343616 0.346590 0.353997 0.355697 0.361105 0.363495 0.369013 0.370418 0.374359 0.377241 0.381414 0.394690 0.398720 0.403741 0.405584 0.409988 0.413318 0.418771 0.420986 0.428062 0.436491 0.441395 0.446503 0.453724 0.465425 0.469782 0.474390 0.478455 0.481200 0.496414 0.498394 0.502871 0.516041 0.524932 0.545096 0.553335 0.565950 0.574836 0.580461 0.590804 0.598387 0.617640 0.622603 0.633831 0.646334 0.656639 0.662476 0.686903 0.703936 0.723897 0.729785 0.733483 0.761263 0.784566 0.795210 0.819780 0.841604 0.849370 0.863578 0.893381 0.901855 0.906614 0.908101 0.918376 0.923531 0.931976 0.947341 0.954973 0.969826 0.975885 0.992354 1.012502 1.016705 1.033521 1.037979 1.041546 1.058690 1.064274 1.070515 1.072838 1.074525 1.093085 1.100955 1.108549 1.129231 1.131648 1.140875 1.149201 1.163748 1.175888 1.197431 1.208099 1.224827 1.234457 1.268554 1.286107 1.294156 1.315757 1.324399 1.362518 1.367043 1.404144 1.411573 1.461912 1.505175 1.531530 1.552758 1.824025 1.833432 22.290944 22.402371 22.488918 22.518161 22.545447 22.558724 22.561355 22.565482 22.580193 22.605706 22.632980 22.640330 22.645442 22.657732 22.677787 22.689637 22.697333 22.707585 22.782929 22.790522 31.543589 41.589707 41.593488 29.116402 29.116673 22.049754 15.959108 15.958532 15.957172 15.959100 15.959222 15.956969 15.953303 15.953531 15.956035 15.955857 15.955918 15.954344 15.954440 15.956020 15.955662 15.955783 15.954260 15.954303 15.957067 15.957034 2.243451 2.746771 1.725290 1.505520 1.494656 1.557080 1.398144 1.587901 1.608955 1.615137 1.624526 1.585740 1.585151 1.695409 1.381133 1.488147 1.487916 1.538339 1.507513 1.559131 1.388932 1.065240 1.198420 1.180876 1.159935 1.376272 1.387512 1.217116 1.223172 1.352560 1.369503 1.294314 1.108020 1.292218 1.348941 1.259913 1.225396 1.301986 1.341150 1.251022 1.218753 1.221120 1.057658 1.177413 1.147736 1.291231 1.203911 1.406020 1.439596 1.486281 1.359397 1.236491 1.698091 2.289448 1.294935 1.251373 1.563849 1.475313 1.647278 2.085852 1.709816 1.466742 1.420836 1.473873 1.419556 2.061604 2.054524 1.118353 1.471640 1.374282 1.164116 1.190706 1.167634 1.549617 1.215608 1.305903 1.338184 1.685209 1.364995 1.287906 1.165133 1.161096 1.253103 1.252926 1.209205 1.222926 1.794351 1.145956 1.245240 1.223644 1.544648 1.318612 1.362500 1.613682 1.182878 1.361085 1.705826 1.199103 1.664249 1.354019 1.101815 1.388194 1.379466 1.128275 1.062129 1.308425 1.517949 1.365519 1.530615 1.637444 1.333973 1.321876 1.308676 1.330661 1.577242 1.566541 1.674261 1.608752 1.371115 1.449814 1.336020 1.631295 1.803132 1.585686 1.694097 1.767234 1.660975 1.655204 1.788851 2.005858 1.756123 1.934491 1.732636 2.023677 2.006844 1.720549 1.486976 1.723969 2.135791 1.697433 1.903193 1.975696 1.910054 2.026179 1.938889 2.067807 2.146771 2.102381 1.968499 2.177770 2.083906 2.039966 2.059428 2.061663 2.115531 1.928641 2.087358 1.846487 1.766954 1.858778 1.761473 1.887241 1.867153 1.818456 2.077690 2.281255 3.077483 2.027596 3.210670 1.901506 2.221712 2.263498 2.098641 2.404613 2.658533 2.393945 2.350395 2.457874 2.421260 2.522032 2.472278 2.437900 2.676189 2.685322 2.911188 3.004721 2.896668 2.932518 2.890808 2.878021 2.951390 2.943083 2.938663 2.912373 2.903553 2.814284 2.869520 2.976522 2.956750 2.866914 2.840970 2.658495 3.002716 2.767365 2.825041 2.822204 2.681482 2.655847 2.757900 2.695272 2.633552 2.696264 2.731649 2.662757 2.724460 2.721796 2.722593 2.747282 2.784755 2.978430 2.822864 2.897942 2.963595 2.957406 2.804500 2.801000 2.960722 3.047150 3.195378 2.931193 3.112380 3.712759 5.339168 5.387730 57.408901 57.405724 57.407155 57.407442 57.412017 57.410014 57.407366 57.406366 57.405727 57.392167 57.378208 57.394621 57.382897 57.393206 57.395404 57.400122 57.397283 57.396044 57.381499 57.383707 80.071683 105.841243 105.842273 9.758929173515D+02 PT25647.200S 2017-05-18T07:23:43.000+02:00 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 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13246 0.85922 0.94819 0.93613 0.92765 1.30956 1.15156 0.18440 0.43844 0.38859 1.13243 0.85924 0.94644 0.93816 0.99220 1.33575 1.07097 0.22916 0.46429 0.30920 1.15941 0.83090 0.82751 0.76813 0.89915 0.89633 1.20888 0.06506 0.04254 0.41474 1.17450 0.81393 0.75058 0.53063 0.75285 0.94086 0.83842 0.04046 0.15502 0.04437 1.17461 0.81350 0.74884 0.65224 0.83102 0.91354 0.69675 -0.01049 0.10136 0.08543 1.17433 0.81411 0.73310 0.65399 0.81358 0.93470 0.88687 0.04867 0.19592 0.16565 1.17442 0.81403 0.74937 0.62207 0.70860 0.95193 0.92542 0.06562 0.17807 0.16687 1.17437 0.81384 0.75516 0.41112 0.86387 0.86290 0.86783 -0.12394 -0.04589 -0.01618 1.17438 0.81383 0.75217 0.43173 0.80121 0.87924 0.91138 0.14384 -0.11673 -0.15017 1.17436 0.81426 0.73447 0.61384 0.90044 0.80607 0.91406 0.15546 0.03323 0.17381 1.17436 0.81424 0.73403 0.61762 0.87466 0.84278 0.90291 0.09206 0.11752 0.14707 1.17438 0.81397 0.75342 0.55950 0.86892 0.89202 0.85298 0.07441 0.17378 0.21171 1.17439 0.81400 0.75195 0.55992 0.77706 0.90485 0.92977 0.19661 0.04440 0.21523 1.17439 0.81398 0.75333 0.56378 0.89247 0.85612 0.86237 0.16222 0.09202 0.21634 1.17438 0.81401 0.75161 0.55829 0.78803 0.91440 0.91201 0.23302 0.07523 0.17182 1.17426 0.81434 0.72675 0.68119 0.90973 0.88422 0.91137 0.20546 0.16055 0.21034 1.17426 0.81434 0.72690 0.67726 0.89672 0.91594 0.89223 0.17991 0.22119 0.17631 1.17441 0.81413 0.75458 0.52366 0.88303 0.86647 0.85652 0.15121 0.04598 0.16482 1.17442 0.81414 0.75499 0.52994 0.78602 0.90929 0.90888 0.23118 0.06623 0.05240 1.17441 0.81413 0.75420 0.52615 0.87052 0.88078 0.85446 0.03419 0.17283 0.14750 1.17441 0.81414 0.75381 0.52873 0.78338 0.90253 0.91912 0.20157 0.01651 0.13847 1.17443 0.81415 0.75608 0.53421 0.88267 0.87436 0.84272 0.14394 0.12877 0.08926 1.17443 0.81416 0.75546 0.53983 0.78193 0.92097 0.89756 0.20553 0.14512 0.00517 0.52004 0.26480 0.51606 0.25541 0.51236 0.27006 0.51551 0.24508 0.51419 0.26339 0.51793 0.27807 0.51270 0.29853 0.51846 0.27287 0.51240 0.29728 0.51556 0.23451 0.51284 0.22506 0.51257 0.22324 0.51178 0.21494 0.51201 0.27224 0.50890 0.26637 0.50934 0.28051 0.51241 0.27830 0.50914 0.26679 0.50936 0.28125 0.51628 0.25926 0.51589 0.25747 0.51641 0.25978 0.51619 0.25615 0.51618 0.25727 0.51590 0.25607 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 46 47 48 O O N 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 H H H H H H H -0.276204 -0.277832 -0.112641 -0.041624 -0.006805 -0.420935 -0.356388 0.436928 0.359124 -0.319999 -0.317246 -0.375090 -0.368162 -0.387023 -0.392829 -0.678226 -0.675073 -0.234796 -0.227484 -0.229163 -0.232664 -0.240591 -0.240160 0.215163 0.228529 0.217576 0.239415 0.222414 0.204001 0.188770 0.208670 0.190316 0.249937 0.262097 0.264189 0.273284 0.215750 0.224731 0.210152 0.209292 0.224064 0.209388 0.224458 0.226640 0.223806 0.227663 0.226548 0.228028 0.00000 7.87826887e-01 -4.73065703e-01 2.44011194e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0025 -1.2024 0.6202 2.4167 -124.5167 -129.0374 -135.6998 0.3664 -0.1341 -4.6656 5.2346 0.7139 -5.9485 0.3664 -0.1341 -4.6656 -43.9074 -49.1101 -0.9357 -50.6745 10.9385 16.5311 -27.2969 -21.9695 -15.6973 -2.6787 -7270.6470 -3292.3812 -853.8756 331.0691 14.3664 475.5944 116.7653 37.8172 198.2616 -1653.5465 -1410.8576 -690.5425 108.0481 55.3014 174.8631 0 -980.9811526 8.498E-9 8.207E-6 3.8918003,0.5307912,-4.4225915,0.272374,-0.0997165,-3.4687321 C01 [X(C20H25N1O2)] 0.7878269 -0.4730657 0.2440112 @ -0.000023703 -0.000005750 -0.000007145 0.000005441 -0.000012556 -0.000023502 -0.000010714 0.000007984 -0.000011567 0.000018122 -0.000024539 0.000003415 -0.000003616 0.000014883 0.000034534 -0.000005999 0.000008083 -0.000020532 0.000003622 0.000012341 -0.000001424 -0.000000987 -0.000003632 -0.000000772 -0.000015248 -0.000010525 -0.000029068 0.000013479 -0.000014152 0.000003341 0.000003647 0.000009727 0.000004971 0.000006621 -0.000001320 0.000000388 0.000007824 0.000007522 0.000013860 0.000001409 -0.000008035 -0.000002968 -0.000002280 0.000001869 0.000013328 -0.000007472 0.000008579 0.000001704 0.000006552 0.000002769 -0.000011183 0.000000212 -0.000007865 0.000001655 0.000004256 -0.000007413 0.000015324 -0.000012396 -0.000000855 0.000002386 0.000008354 0.000003933 0.000009682 -0.000004729 0.000001672 -0.000007864 -0.000001928 -0.000004341 -0.000000704 0.000002544 0.000007540 -0.000004086 0.000010022 -0.000004883 0.000010396 0.000000518 0.000008415 0.000006020 0.000001033 -0.000002505 -0.000002386 0.000000787 -0.000003235 -0.000002149 -0.000001638 0.000009132 -0.000007105 0.000002452 0.000006157 0.000000276 -0.000002070 0.000005257 -0.000005836 -0.000000651 0.000002339 0.000000339 -0.000002446 -0.000003966 0.000004314 -0.000000931 -0.000004641 0.000001859 -0.000003581 -0.000003073 0.000000503 0.000001898 -0.000000017 0.000003212 -0.000004473 0.000006697 -0.000000478 0.000002846 -0.000000152 0.000000203 0.000005859 0.000001398 0.000005973 0.000005686 0.000006883 -0.000000698 -0.000006157 -0.000000297 -0.000002975 -0.000004569 0.000006823 -0.000007400 -0.000001163 -0.000003315 0.000002703 0.000003059 -0.000004764 0.000003901 -0.000003463 -0.000004957 -0.000005104 0.000004139 0.000002948 0.000006267 -0.000003726 -0.000003767 -0.000000807 0.000003560 -0.000002395 0.000005201 286.2194999999998 AuxInfo=1/0/N:16,17,10,11,22,23,18,20,19,21,12,14,13,15,6,7,8,9,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:48OONCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s3s4;s2s4;s5;s5;s3;s3;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s18s20;s19s21;s4;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000052845 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:16,17,10,11,22,23,18,20,19,21,12,14,13,15,6,7,8,9,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:48OONCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s3s4;s2s4;s5;s5;s3;s3;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s18s20;s19s21;s4;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22438.inp" -scrdir="/scratch/" chk=000052845-Freq.chk nprocshared=4 mem=7GB #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 000052845 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 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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| 0.000198 0.000055 0.083709 0.024989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.724876e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1932.2749241348 280 652 280 84 84 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 48 48 48 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 0 0 0 286.2194999999998 AuxInfo=1/0/N:16,17,10,11,22,23,18,20,19,21,12,14,13,15,6,7,8,9,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:48OONCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s3s4;s2s4;s5;s5;s3;s3;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s18s20;s19s21;s4;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348502 0.000000 3.801108 4.473217 0.000000 1.495014 2.384180 2.490944 0.000000 1.497995 1.472184 4.715314 2.416984 0.000000 2.483477 3.694922 1.486858 1.539124 3.538415 0.000000 2.406694 1.479660 3.076414 1.549379 2.338829 2.587844 0.000000 2.453283 2.440388 6.067033 3.622282 1.527453 4.856098 3.647839 0.000000 2.486552 2.468289 5.058546 3.272446 1.537188 3.867724 3.025613 2.576297 0.000000 4.905236 5.511665 1.489671 3.756148 5.693751 2.482092 4.113184 7.142025 5.674034 0.000000 4.494018 5.364671 1.490899 3.209948 5.618496 2.472409 4.051680 6.784828 6.223598 2.481645 0.000000 3.298876 3.737918 7.041405 4.686063 2.556199 5.694102 4.871365 1.415477 2.983875 8.003977 7.786678 0.000000 3.776607 2.907643 5.929243 4.332414 2.549205 4.947349 3.611670 3.319378 1.417341 6.400311 7.198104 3.682460 0.000000 3.269318 2.779061 6.599075 4.131175 2.549952 5.567439 4.045667 1.416416 3.829977 7.826575 7.118408 2.445022 4.380025 0.000000 2.840929 3.684793 5.070107 3.681353 2.574123 3.768265 3.873417 3.516085 1.414857 5.464094 6.240303 3.537542 2.445926 4.878815 0.000000 5.199628 5.323158 2.529649 4.170279 5.605476 3.158542 4.021368 7.127929 5.276524 1.540170 3.825211 7.966791 5.693204 7.898502 5.150047 0.000000 5.714386 6.118778 2.529148 4.300920 6.669288 3.807762 4.758147 7.825489 7.328072 3.176666 1.540292 8.954868 8.139255 7.978725 7.509305 4.332652 0.000000 4.508900 4.869153 8.299377 5.883898 3.854709 6.964388 6.092009 2.453230 4.375423 9.333327 8.923940 1.412713 4.922882 2.824006 4.900749 9.352705 10.065381 0.000000 4.914066 4.268963 6.684620 5.436355 3.853423 5.754613 4.762081 4.591932 2.453458 6.874302 8.055644 4.672269 1.411977 5.723805 2.824527 5.963772 9.012959 5.848669 0.000000 4.489617 4.175701 7.929686 5.454326 3.849101 6.863545 5.453337 2.451979 4.987822 9.183040 8.351053 2.822256 5.458489 1.411340 5.940402 9.294104 9.211102 2.444280 6.712397 0.000000 4.239856 4.834160 5.939193 4.936181 3.871845 4.782238 4.966427 4.737131 2.453607 6.015629 7.215943 4.559025 2.824974 6.115151 1.414258 5.450787 8.451803 5.829782 2.445830 7.110579 0.000000 5.001871 5.048758 8.695811 6.211199 4.363946 7.478072 6.338784 2.837634 5.213499 9.866287 9.180467 2.449499 5.692047 2.450566 5.954693 9.951316 10.185171 1.413277 6.772816 1.414770 6.995126 0.000000 5.104326 5.072784 6.693021 5.692708 4.374874 5.688594 5.342357 5.181242 2.837987 6.701567 8.067697 5.047962 2.450928 6.475208 2.451027 5.852254 9.159761 6.255124 1.415390 7.450107 1.413722 7.361646 0.000000 2.096350 2.910208 2.775876 1.106194 3.105187 2.192064 2.202063 3.992158 4.225903 4.224298 2.964436 5.125769 5.273425 4.167403 4.683695 4.883025 3.926833 6.157749 6.456077 5.389872 5.986974 6.274426 6.764922 0.000000 2.711216 3.763201 2.125285 2.153935 3.458456 1.103667 2.779359 4.880694 3.330488 2.525223 3.388039 5.573623 4.322645 5.803440 3.027404 2.730850 4.639885 6.927721 4.926602 7.114953 3.843981 7.605856 4.727981 3.084394 0.000000 2.686788 4.445858 2.171822 2.178054 4.011376 1.115950 3.533866 5.133560 4.384760 3.029461 2.620782 5.799748 5.620772 5.870224 4.037314 3.963245 4.136396 6.988625 6.396105 7.051071 5.064285 7.546921 6.163253 2.540898 1.783670 0.000000 3.304544 2.084262 3.265162 2.234983 3.262777 3.222501 1.098335 4.374664 4.061502 4.352844 4.012209 5.700294 4.479919 4.457813 4.967942 4.315004 4.370604 6.817545 5.629407 5.817754 6.027962 6.871775 6.315444 2.432838 3.601716 4.174524 0.000000 2.974919 2.136907 3.029157 2.205367 2.778883 2.646498 1.107019 4.235496 2.872529 3.684272 4.294902 5.301080 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6.482413 3.440611 7.928722 1.096037 7.719512 2.179854 6.574648 4.188829 5.254569 6.850675 5.229145 7.293764 5.864776 7.612097 7.623582 4.309336 5.016206 7.442171 2.521746 4.685816 6.409157 6.097863 8.999726 8.954030 9.687072 6.607190 4.347707 8.985572 0.000000 6.055821 6.111003 9.742883 7.261352 5.459878 8.528196 7.407489 3.933673 6.279023 10.934241 10.167279 3.443267 6.705581 3.443894 6.978002 11.043896 11.156680 2.180977 7.729835 2.182419 7.967223 1.096039 8.310599 7.261875 8.678045 8.549646 7.898001 8.114532 11.818014 11.146818 9.327174 10.746805 4.345180 6.485330 4.354913 6.968685 10.322858 11.038266 12.049220 12.052731 10.765435 11.566351 2.513358 8.265666 2.513499 8.654248 0.000000 6.167717 6.133985 7.517922 6.715299 5.470835 6.587007 6.350842 6.242098 3.933980 7.356985 8.920241 6.016838 3.443924 7.534534 3.445028 6.405059 9.993270 7.152918 2.182169 8.464492 2.181572 8.303366 1.095994 7.800634 5.568807 7.038582 7.295239 5.603480 8.369956 7.290443 9.086032 9.248466 5.167109 4.353978 7.935805 4.357918 5.325703 6.775417 6.663983 10.087929 9.913264 10.985221 7.295105 2.513153 9.468717 2.514116 9.210569 0.000000 C20H25NO2 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 0 0 0 286.2194999999998 AuxInfo=1/0/N:16,17,10,11,22,23,18,20,19,21,12,14,13,15,6,7,8,9,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:48OONCCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s3s4;s2s4;s5;s5;s3;s3;s8;s9;s8;s9;s10;s11;s12;s13;s14;s15;s18s20;s19s21;s4;s6;s6;s7;s7;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3613449 0.1679154 0.1283231 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= 17766 NPrTT= 89811 LenC2= 15481 LenP2D= 48053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.01D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 267 267 267 267 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.611283697259 -980.732401513199 -0.121117815940 -980.959355591772 -0.226954078573 -980.965471996387 -0.006116404615 -980.979689322233 -0.014217325846 -980.981042115976 -0.001352793743 -980.981096004136 -0.000053888160 -980.981101521184 -0.000005517048 -980.981109110980 -0.000007589796 -980.981109387888 -0.000000276907 -980.981109477983 -0.000000090096 -980.981109592115 -0.000000114131 -980.981109599145 -0.000000007030 -980.981109599734 -0.000000000589 -980.981109599802 -0.000000000068 -980.981109599834 -0.000000000032 -980.981109600 16 9.758931896075e+02 -6.147771807978e+03 2.258622584636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 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= 39340 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945404. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 3.63D+02 6.44D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 6.50D+01 1.67D+00. 144 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 2.93D-01 5.04D-02. 144 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 7.14D-05 7.00D-04. 86 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.62D-08 1.07D-05. 4 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.30D-12 8.13D-08. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 6.12D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 669 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.765 11.390 243.881 3.031 -13.149 178.053 363.771 19.124 425.806 2.612 -44.961 361.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5753.700S 2017-05-18T07:47:54.000+02:00 -18.77171 -18.76227 -13.98994 -10.00599 -9.95025 -9.94259 -9.92096 -9.91979 -9.91915 -9.91243 -9.90941 -9.90781 -9.90726 -9.90676 -9.90385 -9.90356 -9.90156 -9.90040 -9.89992 -9.89913 -9.89667 -9.88445 -9.88312 -0.98101 -0.89189 -0.83661 -0.78047 -0.77002 -0.72310 -0.68769 -0.68531 -0.67401 -0.67220 -0.66694 -0.65012 -0.60850 -0.58391 -0.56082 -0.55314 -0.54372 -0.53707 -0.53382 -0.50675 -0.50388 -0.47184 -0.46260 -0.44665 -0.43270 -0.42215 -0.41913 -0.41517 -0.40539 -0.39676 -0.39197 -0.39111 -0.38403 -0.37919 -0.37383 -0.37098 -0.36793 -0.36438 -0.35985 -0.34039 -0.33500 -0.32743 -0.32285 -0.31760 -0.31519 -0.31257 -0.31066 -0.30248 -0.30091 -0.29684 -0.29355 -0.29075 -0.28319 -0.27299 -0.23019 -0.22766 -0.22087 -0.21929 -0.21636 -0.20510 -0.16408 -0.04485 -0.04136 -0.03603 -0.02822 0.04453 0.06412 0.07550 0.08387 0.09024 0.09112 0.09810 0.10020 0.10571 0.10774 0.11336 0.12124 0.12218 0.12627 0.13263 0.13416 0.13669 0.14030 0.14715 0.14818 0.15377 0.15596 0.16092 0.16314 0.16442 0.16866 0.17185 0.17651 0.18140 0.18515 0.18949 0.19746 0.20141 0.20194 0.20225 0.21228 0.21730 0.21877 0.22529 0.22934 0.23427 0.24208 0.25373 0.25591 0.26435 0.26753 0.27151 0.27578 0.28410 0.28669 0.28986 0.29395 0.29563 0.30255 0.30643 0.30981 0.31515 0.32614 0.32939 0.33587 0.34363 0.34659 0.35398 0.35571 0.36112 0.36353 0.36903 0.37043 0.37436 0.37727 0.38142 0.39475 0.39873 0.40374 0.40562 0.41002 0.41331 0.41876 0.42100 0.42809 0.43648 0.44138 0.44649 0.45375 0.46542 0.46978 0.47439 0.47848 0.48123 0.49643 0.49840 0.50286 0.51604 0.52493 0.54508 0.55331 0.56597 0.57490 0.58040 0.59083 0.59839 0.61764 0.62261 0.63383 0.64631 0.65665 0.66250 0.68691 0.70394 0.72390 0.72976 0.73350 0.76127 0.78453 0.79520 0.81983 0.84163 0.84940 0.86358 0.89339 0.90185 0.90662 0.90811 0.91838 0.92351 0.93197 0.94735 0.95497 0.96982 0.97589 0.99236 1.01251 1.01669 1.03349 1.03796 1.04156 1.05869 1.06429 1.07050 1.07283 1.07453 1.09309 1.10096 1.10855 1.12922 1.13165 1.14089 1.14920 1.16373 1.17589 1.19742 1.20810 1.22482 1.23446 1.26857 1.28611 1.29416 1.31578 1.32440 1.36253 1.36705 1.40415 1.41159 1.46192 1.50517 1.53154 1.55277 1.82403 1.83345 22.29095 22.40237 22.48892 22.51816 22.54545 22.55872 22.56136 22.56549 22.58020 22.60571 22.63298 22.64033 22.64544 22.65774 22.67779 22.68964 22.69734 22.70759 22.78293 22.79053 31.54360 41.58970 41.59350 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 46 47 48 O O N 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 H H H H H H H -0.276328 -0.277827 -0.112648 -0.041638 -0.006708 -0.420892 -0.356331 0.436726 0.359386 -0.319848 -0.317285 -0.375111 -0.368147 -0.386695 -0.392893 -0.678282 -0.675029 -0.234753 -0.227517 -0.229249 -0.232788 -0.240564 -0.240133 0.215180 0.228507 0.217562 0.239304 0.222464 0.203961 0.188773 0.208665 0.190306 0.249956 0.262180 0.264033 0.273181 0.215762 0.224730 0.210156 0.209275 0.224023 0.209390 0.224419 0.226642 0.223836 0.227707 0.226529 0.228015 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 O O N C C C C C C C C C C C C C C C C C C C C -0.276328 -0.277827 -0.112648 0.173541 -0.006708 0.025177 0.105437 0.436726 0.359386 0.072886 0.081686 -0.125155 -0.105967 -0.122663 -0.119711 -0.027634 -0.032342 -0.010334 -0.000875 -0.005413 -0.005081 -0.014036 -0.012119 0.00000 8.72011824e-01 3.29833166e-01 -1.86279315e-01 2.45764835e+02 1.13900464e+01 2.43880796e+02 3.03120345e+00 -1.31485503e+01 1.78053006e+02 -9.3400 0.0004 0.0005 0.0006 4.8463 7.8852 17.5378 19.6126 23.2747 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7387 19.5671 22.7287 47.0204 49.9974 58.2609 66.1223 83.0646 90.5737 121.1435 145.8398 175.8590 205.3950 214.2312 229.9573 232.2420 273.7269 281.3828 291.1454 328.0451 337.0961 361.3202 373.7601 403.1695 406.1472 428.1621 445.5457 460.3567 491.4369 518.8575 540.9234 614.3504 616.1028 629.5456 645.8130 668.1546 703.8210 710.5140 719.4773 745.1934 762.9244 771.9427 794.7152 795.2329 838.2082 858.4408 862.1377 873.1471 890.2154 915.3979 929.8879 938.8340 944.1742 950.3983 979.7866 984.8400 989.3084 989.6939 991.1689 992.5587 999.3905 1001.0926 1012.5356 1029.1744 1035.5098 1062.3687 1071.1913 1074.3186 1079.8307 1084.9361 1086.7967 1114.6937 1123.8054 1161.0565 1170.6777 1171.4773 1179.9828 1185.7727 1191.9930 1200.0458 1205.1982 1252.5639 1257.2019 1270.7745 1288.6315 1291.6484 1304.4807 1310.0509 1316.0660 1344.2879 1362.0140 1370.2212 1373.6130 1380.4452 1383.7380 1387.0979 1387.4889 1432.3540 1435.8028 1461.7492 1463.9887 1467.4772 1471.0719 1476.4019 1478.3455 1482.7114 1484.1053 1486.9931 1491.4309 1590.8107 1594.3675 1609.3046 1613.9419 2856.4851 2864.7382 2901.8767 2982.3394 2984.8974 2998.8031 3006.8384 3024.8390 3035.7252 3060.0781 3075.7918 3078.5925 3089.7791 3091.0538 3122.7224 3122.9301 3125.1439 3132.9423 3134.1648 3147.0658 3147.6975 3155.5004 3160.3609 3165.5572 3173.4060 4.2856 3.8849 3.5648 3.0369 4.1091 3.6802 3.7421 2.3745 2.9883 2.6342 2.1520 3.5674 2.3744 2.1163 2.6794 1.9268 4.5472 2.1325 2.1612 4.0719 6.0008 2.8913 3.8651 2.8471 2.8975 3.9490 2.3580 3.0818 2.6035 3.8743 3.9662 6.4060 6.4108 6.7644 4.4367 6.3620 1.8211 2.0163 5.1393 2.6323 1.8442 1.9889 1.1861 1.1787 3.0064 1.2566 1.4704 2.4985 1.9749 2.8949 1.7729 2.6715 1.7166 3.1644 2.7498 1.3894 1.5860 3.9404 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