Gaussian 09 GINC-KIMIK2074 CBGUSER 000161893 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 364.22049999999973 0 1 AuxInfo=1/0/N:21,28,27,25,26,11,9,10,16,13,23,12,24,22,17,18,15,20,14,19,8,4,3,6,2,5,1,7/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1,26.1/rA:46OOOO1O1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s9;s10;s11s12;s2s12;s3s13;s4s8;s14;s15s17;s5s18;s6s17;s16;s19;s20s22;s7s22;s23;s24;s25s26;s7;s9;s9;s10;s10;s11;s11;s1;s21;s21;s21;s2;s3;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6155.inp" -scrdir="/scratch/" chk=000161893.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 000161893 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 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 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 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 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 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 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 16 17 17 18 19 20 21 21 21 22 22 23 24 25 25 26 26 27 28 28 28 8 35 14 39 15 40 16 19 20 24 28 9 10 16 11 29 30 12 31 32 13 33 34 13 14 15 17 18 21 18 20 19 22 23 36 37 38 23 24 25 26 27 41 27 42 43 44 45 46 1.4235 0.9725 1.3675 0.9698 1.3674 0.9703 1.23 1.2247 1.2248 1.3635 1.4257 1.527 1.5329 1.5011 1.5283 1.0978 1.0987 1.5121 1.098 1.0977 1.5071 1.0971 1.0967 1.4049 1.4045 1.4041 1.3997 1.3996 1.5048 1.3931 1.4774 1.4776 1.4771 1.477 1.0923 1.0923 1.0944 1.3963 1.4001 1.3999 1.3951 1.3952 1.0866 1.3934 1.0869 1.0862 1.0934 1.0949 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 15 24 1 1 1 9 9 10 8 8 8 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 13 11 11 12 2 2 12 3 3 13 4 4 8 14 14 18 15 15 17 5 5 18 6 6 17 16 16 16 36 36 37 19 19 23 20 20 22 7 7 22 23 23 27 24 24 27 25 25 26 7 7 7 44 44 45 1 2 3 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 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 35 39 40 28 9 10 16 10 16 16 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 13 14 14 12 15 15 12 17 17 13 18 18 8 21 21 18 20 20 17 19 19 18 22 22 17 23 23 36 37 38 37 38 38 23 24 24 22 25 25 22 26 26 27 41 41 27 42 42 26 43 43 44 45 46 45 46 46 108.374 111.1024 110.6941 116.9829 109.5069 110.7412 104.5554 111.1738 110.2015 110.4645 111.2341 111.2622 109.9375 108.1673 109.2479 106.8662 113.9173 109.5676 108.0411 107.9538 108.4762 108.7805 113.1029 109.4541 106.8039 108.6234 110.6581 108.0769 121.9192 118.6369 119.4034 121.5876 118.8595 119.497 118.1188 121.1637 120.7165 117.9686 121.3515 120.6781 121.6407 121.633 116.7262 119.836 119.6445 120.5195 119.8492 119.6413 120.5095 120.5033 120.4655 119.0312 120.5137 120.4479 119.0384 110.2436 110.8786 109.0938 110.3736 108.2906 107.8825 120.4534 119.629 119.9176 120.4477 119.633 119.9193 123.0412 116.9808 119.978 119.9789 121.3363 118.6848 120.1007 120.4744 119.4249 120.1055 119.9415 119.953 108.3006 111.6889 109.7952 108.7125 108.6084 109.6671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 39 39 40 40 28 28 24 24 24 1 1 1 10 10 10 16 16 16 1 1 1 9 9 9 16 16 16 1 1 9 9 10 10 8 8 8 29 29 29 30 30 30 8 8 31 31 32 32 9 9 33 33 34 34 10 10 14 14 10 10 13 13 11 11 12 12 2 2 12 12 3 3 13 13 4 4 4 8 8 8 14 14 20 20 14 14 18 18 15 15 17 17 5 5 18 18 6 6 17 17 19 19 24 24 19 19 23 23 20 20 22 22 7 7 22 22 23 23 41 41 24 24 42 42 1 1 1 2 2 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 8 8 8 14 14 15 15 24 24 28 28 28 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 18 18 18 18 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 10 16 12 17 13 18 22 26 44 45 46 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 4 21 4 21 4 21 13 33 34 13 33 34 13 33 34 13 14 13 14 13 14 12 15 12 15 12 15 11 15 11 15 2 17 2 17 3 18 3 18 18 20 18 20 17 19 17 19 36 37 38 36 37 38 15 19 15 19 6 23 6 23 5 22 5 22 23 24 23 24 22 25 22 25 20 25 20 25 7 26 7 26 27 41 27 41 27 42 27 42 26 43 26 43 25 43 25 43 50.1756 173.1252 -67.8899 25.8411 -153.7875 28.441 -151.0588 -90.0031 90.0079 166.2283 46.5456 -75.3312 62.7997 -57.8729 -176.0584 -59.893 179.4344 61.2489 177.2842 56.6116 -61.5739 -79.246 159.7221 41.3551 42.7322 -78.2996 163.3334 165.4035 44.3717 -73.9953 120.9362 -59.17 3.3458 -176.7603 -119.8918 60.002 47.625 -73.6329 169.5959 170.1025 48.8445 -67.9266 -73.9198 164.8222 48.051 -15.0399 167.2888 106.8872 -70.7841 -135.3972 46.9316 -19.7674 162.968 101.9585 -75.306 -139.5521 43.1834 3.3634 -179.3891 -178.9827 -1.7352 -0.6986 178.9318 -178.4297 1.2006 -0.8804 178.6229 -178.2033 1.3 179.4217 -0.6249 -0.1974 179.756 179.1907 -0.8203 -0.2957 179.6934 110.6574 -126.8081 -8.1348 -69.2365 53.298 171.9714 -0.2601 179.751 179.7869 -0.202 0.0966 -179.8423 -179.9503 0.1108 0.105 -179.825 -179.9061 0.164 -179.9613 -0.0401 -0.0313 179.8899 -179.9172 0.0891 0.0218 -179.9719 -0.0577 179.936 -179.9787 0.015 0.0648 -179.9466 179.9865 -0.0249 179.9743 -0.012 -0.0195 179.9943 -179.9714 0.065 0.0393 -179.9244 0.0339 179.9929 -179.9795 -0.0206 -0.0438 179.9972 179.9202 -0.0388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 276 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 46 46 46 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= 20910 NPrTT= 108522 LenC2= 16903 LenP2D= 52518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.18D-05 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00398 0.00404 0.00565 0.00697 0.00735 0.00834 0.00921 0.01305 0.01378 0.01386 0.01576 0.01667 0.01696 0.01826 0.01866 0.01898 0.02001 0.02076 0.02083 0.02119 0.02127 0.02155 0.02171 0.02176 0.02233 0.02359 0.02812 0.02864 0.03403 0.03871 0.04047 0.04099 0.04539 0.04952 0.05103 0.05555 0.05890 0.07170 0.07404 0.07507 0.07782 0.08017 0.08292 0.09356 0.09677 0.09983 0.10285 0.10808 0.11587 0.14570 0.15299 0.15548 0.15896 0.15971 0.16000 0.16013 0.16021 0.16049 0.16075 0.16110 0.16272 0.16554 0.17399 0.19932 0.22100 0.23347 0.23566 0.23911 0.24101 0.24327 0.24550 0.24880 0.24955 0.24965 0.24999 0.25004 0.25061 0.25129 0.25871 0.27265 0.28344 0.28620 0.28857 0.29861 0.30759 0.31273 0.31861 0.32138 0.32997 0.33585 0.33836 0.33884 0.33936 0.33977 0.34012 0.34188 0.34222 0.34320 0.34367 0.34446 0.34527 0.34551 0.35010 0.35176 0.35254 0.35269 0.36374 0.38477 0.39165 0.40301 0.41677 0.42155 0.42605 0.44097 0.45063 0.45206 0.46007 0.46318 0.46883 0.47358 0.49113 0.51065 0.51361 0.52338 0.53191 0.53497 0.54036 0.59817 0.88495 0.91142 0.93562 RFO step: Lambda=-1.23417099D-07. 1 2 3 0.00128040 0.00000149 0.00000000 0.00000138 0.00000020 0.00000020 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 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 2.81504 1.87574 2.64332 1.87286 2.64203 1.87169 2.37837 2.39679 2.39925 2.65433 2.79637 2.90176 2.91458 2.94971 2.91184 2.08903 2.08802 2.88091 2.09805 2.09902 2.87543 2.09858 2.09660 2.66115 2.69827 2.69664 2.68870 2.68381 2.87296 2.71435 2.82666 2.83672 2.82516 2.84067 2.09360 2.08468 2.08030 2.69395 2.70345 2.67335 2.67489 2.66199 2.06717 2.66837 2.06932 2.06971 2.07961 2.08324 2.09432 1.89988 1.93353 1.93450 2.03933 1.93506 1.83183 1.86591 1.94144 1.95190 1.93266 1.93405 1.91786 1.89707 1.93250 1.92541 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0.00033 -0.00019 -0.00012 -0.00014 0.00018 0.00016 0.00048 -0.00106 -0.00102 -0.00099 -0.00124 -0.00120 -0.00117 0.00003 -0.00029 -0.00005 -0.00036 0.00016 0.00013 0.00023 0.00020 -0.00007 -0.00003 0.00025 0.00029 -0.00003 -0.00027 -0.00007 -0.00031 -0.00001 -0.00003 0.00002 0.00000 -0.00011 -0.00009 0.00012 0.00014 -0.00005 0.00018 -0.00029 -0.00006 -0.00011 -0.00005 -0.00013 -0.00006 0.00019 0.00012 -0.00004 -0.00011 0.00003 0.00013 -0.00004 0.00007 0.00006 -0.00005 0.00013 0.00002 2.81504 1.87573 2.64334 1.87286 2.64208 1.87169 2.37837 2.39666 2.39922 2.65422 2.79629 2.90174 2.91449 2.94978 2.91177 2.08900 2.08803 2.88090 2.09808 2.09898 2.87544 2.09861 2.09660 2.66123 2.69818 2.69664 2.68873 2.68384 2.87290 2.71428 2.82666 2.83683 2.82506 2.84073 2.09361 2.08469 2.08028 2.69388 2.70344 2.67337 2.67491 2.66198 2.06718 2.66837 2.06931 2.06970 2.07961 2.08323 2.09432 1.89988 1.93353 1.93445 2.03980 1.93515 1.83183 1.86568 1.94138 1.95191 1.93284 1.93400 1.91788 1.89699 1.93258 1.92547 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2.78993 1.76337 -1.36779 -2.46363 0.68840 -0.00813 3.12301 3.12727 -0.02477 -0.00954 3.12335 3.13799 -0.01231 0.06124 -3.09866 -3.07006 0.05323 -3.12852 -0.01194 0.02164 3.13822 3.08004 -0.09496 -0.04358 3.06460 1.80407 -2.40955 -0.26729 -1.36205 0.70752 2.84977 0.00611 -3.10234 -3.11096 0.06377 0.28010 -2.82955 -2.88663 0.28690 -0.43741 2.74717 2.67051 -0.42810 -2.66315 0.43963 0.43557 -2.74484 2.89365 -0.24997 -0.27872 2.86086 -0.08603 3.05764 3.09276 -0.04675 0.17166 -3.08458 -3.00872 0.01822 -3.09979 0.03175 0.03979 -3.11186 3.05035 -0.07193 0.01720 -3.10508 -0.00359 3.12266 -3.13474 -0.00849 -0.02481 3.13206 3.09683 -0.02948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000017 0.006747 0.001280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.161479e-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 3 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 16 17 17 18 19 20 21 21 21 22 22 23 24 25 25 26 26 27 28 28 28 8 35 14 39 15 40 16 19 20 24 28 9 10 16 11 29 30 12 31 32 13 33 34 13 14 15 17 18 21 18 20 19 22 23 36 37 38 23 24 25 26 27 41 27 42 43 44 45 46 1.4897 0.9926 1.3988 0.9911 1.3981 0.9905 1.2586 1.2683 1.2696 1.4046 1.4798 1.5355 1.5423 1.5609 1.5409 1.1055 1.1049 1.5245 1.1102 1.1108 1.5216 1.1105 1.1095 1.4082 1.4279 1.427 1.4228 1.4202 1.5203 1.4364 1.4958 1.5011 1.495 1.5032 1.1079 1.1032 1.1008 1.4256 1.4306 1.4147 1.4155 1.4087 1.0939 1.412 1.095 1.0952 1.1005 1.1024 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 14 15 24 1 1 1 9 9 10 8 8 8 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 13 11 11 12 2 2 12 3 3 13 4 4 8 14 14 18 15 15 17 5 5 18 6 6 17 16 16 16 36 36 37 19 19 23 20 20 22 7 7 22 23 23 27 24 24 27 25 25 26 7 7 7 44 44 45 1 2 3 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 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 35 39 40 28 9 10 16 10 16 16 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 13 14 14 12 15 15 12 17 17 13 18 18 8 21 21 18 20 20 17 19 19 18 22 22 17 23 23 36 37 38 37 38 38 23 24 24 22 25 25 22 26 26 27 41 41 27 42 42 26 43 43 44 45 46 45 46 46 108.8553 110.7831 110.8385 116.8451 110.8708 104.9564 106.9087 111.2361 111.8354 110.7331 110.813 109.885 108.6942 110.724 110.318 106.2871 114.8181 108.8 105.7941 109.2792 110.4688 107.3909 112.7934 109.2615 107.5138 109.3393 110.5402 107.225 122.2679 118.0852 119.6461 120.9568 119.4602 119.5806 120.1672 118.5952 121.2355 120.3028 118.423 121.2664 120.541 122.3554 117.0889 119.0045 121.4535 119.5265 119.1985 120.7851 119.9882 121.7259 121.4909 116.7361 123.2451 119.7794 116.9503 109.747 110.8565 109.9145 107.4817 108.0386 110.7261 118.6673 122.702 118.5948 121.2583 117.8173 120.9243 122.6672 117.163 119.8594 119.9091 118.1879 121.9004 120.7583 117.9839 121.2482 119.8946 120.242 119.8575 105.0467 109.6961 110.4419 110.301 109.9656 111.2163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 39 39 40 40 28 28 24 24 24 1 1 1 10 10 10 16 16 16 1 1 1 9 9 9 16 16 16 1 1 9 9 10 10 8 8 8 29 29 29 30 30 30 8 8 31 31 32 32 9 9 33 33 34 34 10 10 14 14 10 10 13 13 11 11 12 12 2 2 12 12 3 3 13 13 4 4 4 8 8 8 14 14 20 20 14 14 18 18 15 15 17 17 5 5 18 18 6 6 17 17 19 19 24 24 19 19 23 23 20 20 22 22 7 7 22 22 23 23 41 41 24 24 42 1 1 1 2 2 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 8 8 8 14 14 15 15 24 24 28 28 28 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 21 21 18 18 18 18 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 9 10 16 12 17 13 18 22 26 44 45 46 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 4 21 4 21 4 21 13 33 34 13 33 34 13 33 34 13 14 13 14 13 14 12 15 12 15 12 15 11 15 11 15 2 17 2 17 3 18 3 18 18 20 18 20 17 19 17 19 36 37 38 36 37 38 15 19 15 19 6 23 6 23 5 22 5 22 23 24 23 24 22 25 22 25 20 25 20 25 7 26 7 26 27 41 27 41 27 42 27 42 26 43 26 43 25 43 25 50.4034 170.6082 -71.734 -10.3591 170.1522 7.5703 -171.4276 -92.0965 94.319 -174.831 66.6254 -56.3062 56.7083 -65.9797 178.093 -59.6826 177.6294 61.7021 175.9243 53.2363 -62.691 -81.7424 155.4582 40.3445 38.2196 -84.5798 160.3065 163.2329 40.4335 -74.6802 120.9528 -57.679 -0.5771 -179.2089 -125.2506 56.1176 50.5162 -71.3109 172.6361 172.7159 50.8888 -65.1642 -69.9075 168.2654 52.2123 -8.4827 171.8604 114.0588 -65.5981 -128.001 52.3421 -20.7536 159.816 101.0296 -78.4008 -141.154 39.4156 -0.5012 178.9285 179.1505 -1.4198 -0.5238 178.9512 179.81 -0.715 3.5291 -177.502 -175.9092 3.0597 -179.266 -0.7034 1.251 179.8136 176.4817 -5.4508 -2.5061 175.5614 103.4262 -137.9982 -15.258 -77.9688 40.6068 163.347 0.3485 -177.7347 -178.2423 3.6745 16.0398 -162.1287 -165.4049 16.4266 -25.0577 157.4029 152.9946 -24.5448 -152.5856 25.2042 24.96 -157.2501 165.7942 -14.3205 -15.9705 163.9147 -4.9231 175.1952 177.195 -2.6867 9.8385 -176.7439 -172.3701 1.0475 -177.5986 1.8216 2.287 -178.2927 174.7611 -4.128 0.9877 -177.9014 -0.2073 178.9075 -179.6054 -0.4906 -1.4249 179.4568 177.4277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.22049999999973 AuxInfo=1/0/N:21,28,27,25,26,11,9,10,16,13,23,12,24,22,17,18,15,20,14,19,8,4,3,6,2,5,1,7/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1,26.1/rA:46OOOO1O1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s9;s10;s11s12;s2s12;s3s13;s4s8;s14;s15s17;s5s18;s6s17;s16;s19;s20s22;s7s22;s23;s24;s25s26;s7;s9;s9;s10;s10;s11;s11;s1;s21;s21;s21;s2;s3;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.799001 0.000000 5.302088 5.520012 0.000000 3.278609 6.091895 6.932179 0.000000 7.304652 5.987007 2.524282 9.098786 0.000000 6.953905 2.520030 5.988764 8.495533 5.343036 0.000000 9.649026 7.500083 5.084101 11.506419 2.562830 6.003187 0.000000 1.423517 4.281245 5.074146 2.388224 7.092058 6.563336 9.457012 0.000000 2.410372 5.058077 4.257678 2.702347 6.536828 7.066046 9.025418 1.527019 0.000000 2.433433 2.776311 4.926092 3.442802 6.507616 5.128473 8.672756 1.532860 2.524354 0.000000 2.935109 4.919869 2.775196 4.222750 5.129046 6.500812 7.658346 2.521511 1.528315 2.994782 0.000000 3.165244 2.377567 3.660356 4.668762 5.014693 4.199981 7.162549 2.552537 2.884950 1.512089 2.542324 0.000000 3.378920 3.661208 2.375362 4.955030 4.199455 5.013898 6.598782 2.903699 2.532739 2.550811 1.507121 1.404925 0.000000 4.340931 1.367482 4.153068 5.876496 4.764868 2.796242 6.535503 3.837954 4.278754 2.508876 3.821408 1.404454 2.425648 0.000000 4.635115 4.153241 1.367422 6.328714 2.796071 4.764960 5.229289 4.301341 3.814150 3.829251 2.507147 2.426519 1.404123 2.786056 0.000000 2.313826 5.140216 6.496012 1.230050 8.535685 7.586079 10.884493 1.501112 2.483594 2.492383 3.844159 3.844953 4.337119 4.997845 5.741202 0.000000 5.381241 2.410429 3.675580 7.070594 3.600443 2.349552 5.160631 4.981785 5.140794 3.806766 4.315728 2.437190 2.809355 1.399701 2.416677 6.255119 0.000000 5.501580 3.674216 2.412502 7.263352 2.349526 3.600546 4.353063 5.167310 4.954662 4.321466 3.803370 2.810166 2.436339 2.416614 1.399588 6.566350 1.393073 0.000000 6.868089 4.903148 2.844235 8.678384 1.224736 4.118299 2.877223 6.603112 6.272070 5.799030 4.992211 4.287655 3.783267 3.774809 2.487482 8.019220 2.492755 1.477565 0.000000 6.668008 2.840396 4.905142 8.340427 4.118197 1.224839 4.923219 6.299961 6.575313 4.993644 5.793087 3.783799 4.286641 2.487443 3.774697 7.484300 1.477364 2.492702 2.893460 0.000000 2.869861 5.221684 7.591904 2.391459 9.443917 7.728487 11.668784 2.559211 3.876117 3.050161 5.075921 4.530904 5.320520 5.426160 6.694505 1.504810 6.780559 7.325152 8.797418 7.838375 0.000000 7.918874 5.131986 4.320006 9.742940 2.348646 3.602217 2.429232 7.649082 7.495262 6.641643 6.315474 5.176397 4.982533 4.302558 3.823858 9.013122 2.903043 2.546210 1.477072 2.494313 9.638572 0.000000 7.836071 4.316150 5.135175 9.599398 3.602356 2.348469 3.688265 7.524724 7.619637 6.317984 6.637317 4.983248 5.175544 3.823838 4.302578 8.788313 2.546072 2.903177 2.494444 1.477004 9.230587 1.396350 0.000000 9.211551 6.506164 5.192017 11.064800 2.794879 4.767882 1.363503 8.979744 8.737123 8.022079 7.479432 6.542652 6.234838 5.702538 4.973716 10.364699 4.302927 3.824326 2.487328 3.777262 11.021705 1.400093 2.420784 0.000000 9.068599 5.187593 6.509357 10.810816 4.767944 2.794526 4.155058 8.766904 8.949579 7.480759 8.017338 6.235333 6.541620 4.973550 5.702405 9.970930 3.824040 4.302909 3.777244 2.487191 10.299348 2.420675 1.399943 2.792913 0.000000 10.274931 7.109258 6.550166 12.125022 4.188765 4.998880 2.351937 10.037956 9.912913 8.961025 8.722156 7.534797 7.402989 6.524362 6.219757 11.378997 5.158254 4.966674 3.769155 4.270597 11.925322 2.420466 2.793629 1.395129 2.416268 0.000000 10.211346 6.545873 7.113013 12.010114 4.999027 4.188451 3.635573 9.943637 10.006987 8.724259 8.957370 7.403623 7.533884 6.219653 6.524293 11.202053 4.966447 5.158306 4.270585 3.769051 11.598681 2.793550 2.420376 2.416180 1.395163 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0.000000 2.404947 2.851754 5.017949 3.550165 6.630534 5.317130 8.731400 1.542331 2.540148 0.000000 2.939863 5.000091 2.884258 4.321351 5.305172 6.669833 7.707948 2.532516 1.540879 3.004890 0.000000 3.162556 2.450050 3.728438 4.775670 5.127247 4.376271 7.220991 2.583948 2.889682 1.524512 2.550063 0.000000 3.374588 3.730205 2.450377 5.075096 4.341565 5.169287 6.646783 2.937392 2.550738 2.568955 1.521611 1.408220 0.000000 4.358359 1.398783 4.215916 5.988900 4.848624 2.955225 6.615260 3.889340 4.300496 2.532296 3.856764 1.427863 2.451749 0.000000 4.654121 4.217760 1.398100 6.467655 2.940850 4.888916 5.268317 4.360612 3.850919 3.868525 2.547048 2.450188 1.427003 2.819104 0.000000 2.451148 5.253587 6.682971 1.258581 8.734173 7.810566 11.015489 1.560921 2.564637 2.553393 3.928379 3.923423 4.433253 5.079250 5.859598 0.000000 5.435953 2.426116 3.731699 7.208631 3.664995 2.435500 5.253855 5.065008 5.188784 3.856800 4.383526 2.483973 2.862281 1.422801 2.463836 6.369171 0.000000 5.558512 3.734844 2.421131 7.413626 2.421652 3.696826 4.413056 5.254897 5.002967 4.383628 3.863288 2.860043 2.481343 2.463614 1.420210 6.699622 1.436372 0.000000 6.970426 4.969999 2.857121 8.842347 1.268324 4.166338 3.004708 6.718440 6.340815 5.883543 5.083056 4.360223 3.855826 3.840135 2.540214 8.175471 2.544003 1.501127 0.000000 6.750167 2.873243 4.953142 8.501675 4.130858 1.269629 5.033716 6.411996 6.644494 5.076175 5.879226 3.860072 4.358032 2.546142 3.830502 7.621875 1.495804 2.533436 2.925029 0.000000 3.002958 5.312364 7.764840 2.437903 9.667702 7.965826 11.741492 2.628512 3.962193 3.093789 5.158264 4.601744 5.407373 5.495206 6.804804 1.520307 6.883216 7.453818 8.954489 7.966455 0.000000 7.880415 5.184776 4.275619 9.915950 2.413437 3.682413 2.487727 7.715180 7.551391 6.698262 6.360013 5.222728 5.015349 4.355447 3.833111 9.139459 2.944495 2.551018 1.495012 2.552617 9.737057 0.000000 7.797820 4.337375 5.120351 9.764292 3.634516 2.401541 3.760542 7.587882 7.673078 6.366282 6.684144 5.023323 5.208152 3.858501 4.318343 8.902083 2.556407 2.909964 2.512398 1.503216 9.312268 1.425574 0.000000 9.099277 6.555283 5.154739 11.261386 2.974963 4.852319 1.404611 9.030671 8.812224 8.073105 7.529177 6.590391 6.275414 5.759945 5.001136 10.488916 4.361255 3.858238 2.567627 3.848009 11.092948 1.430603 2.455827 0.000000 8.948457 5.168804 6.494296 10.966885 4.834985 2.813210 4.237176 8.794011 8.994543 7.498818 8.048841 6.253927 6.560903 4.985293 5.716793 10.051866 3.823915 4.316978 3.821221 2.499142 10.323739 2.471112 1.414678 2.838200 0.000000 10.081407 7.114466 6.513103 12.304522 4.362881 5.054148 2.406633 10.048242 9.971018 8.975895 8.750320 7.554281 7.422741 6.551441 6.237121 11.464092 5.191384 4.993675 3.851609 4.319764 11.935015 2.463055 2.817832 1.415493 2.441504 0.000000 10.023175 6.527885 7.089740 12.177150 5.127080 4.219761 3.711653 9.950435 10.057657 8.731397 8.983950 7.417361 7.551066 6.234038 6.542016 11.274277 4.982568 5.183124 4.342812 3.800889 11.594032 2.850103 2.443969 2.458017 1.408665 1.412039 0.000000 10.352900 8.421247 5.453126 12.261886 3.012805 6.924760 1.479777 10.197565 9.625566 9.471903 8.236905 7.947763 7.269482 7.409463 5.851732 11.681506 6.039616 5.096342 3.604819 5.859220 12.527680 3.376994 4.655566 2.457621 5.147163 3.312542 4.598330 0.000000 2.793692 6.193843 4.991202 2.640555 7.427549 8.303616 9.895894 2.175937 1.105466 3.497947 2.191326 3.959350 3.503204 5.381268 4.707703 2.754585 6.243636 5.957370 7.232528 7.713269 4.200398 8.492402 8.693583 9.701377 10.026542 10.898872 11.050487 10.380591 0.000000 3.435588 5.154953 4.663383 2.765057 6.682545 7.144815 9.304948 2.160185 1.104932 2.780282 2.185761 3.109593 2.891911 4.389607 4.092275 2.811684 5.258660 5.131694 6.431589 6.657221 4.242692 7.660255 7.741310 8.959407 9.064873 10.115275 10.166326 9.695127 1.768629 0.000000 3.338726 2.887282 5.643901 3.430885 7.040080 5.334105 9.246667 2.171426 2.983701 1.110242 3.685742 2.162049 3.243221 2.857422 4.462813 2.629800 4.190268 4.849939 6.311083 5.276207 3.115529 7.098413 6.664311 8.513847 7.755714 9.378262 9.050476 9.889033 3.923153 2.812693 0.000000 2.416156 2.714523 5.713102 4.047548 7.227639 5.303160 9.060682 2.131932 3.440290 1.110753 3.845022 2.177667 3.335784 2.784071 4.525150 2.862832 4.153802 4.871127 6.351672 5.197743 2.852332 6.979222 6.502356 8.324512 7.503729 9.107234 8.753333 9.934538 4.273848 3.821133 1.789859 0.000000 2.688642 5.518394 3.080037 4.735639 5.655632 7.186743 7.802351 2.865532 2.176358 3.523659 1.110521 3.142014 2.160496 4.395304 2.971961 4.259886 4.874017 4.289866 5.431279 6.342014 5.369910 6.648191 7.036707 7.718103 8.364274 8.929118 9.222003 8.440532 2.466414 3.089992 4.393439 4.127270 0.000000 3.981790 5.785632 2.626903 4.863289 5.066139 7.202558 7.633522 3.471326 2.152715 3.955486 1.109475 3.381820 2.175060 4.565421 2.730365 4.711435 4.867974 4.105390 5.108215 6.334572 6.057471 6.510776 7.009307 7.600239 8.412600 8.902024 9.263559 7.977666 2.530621 2.439283 4.468317 4.879081 1.787148 0.000000 0.992600 5.825177 5.633339 3.409300 8.032325 8.118739 10.008512 2.039621 2.603982 3.277495 3.108199 3.970372 3.913063 5.241986 5.143266 2.713114 6.239948 6.196916 7.550719 7.602545 3.403264 8.547289 8.581728 9.715919 9.768353 10.757551 10.790332 10.811911 2.497022 3.631202 4.132110 3.388852 2.658652 4.009823 0.000000 3.617910 4.688398 7.910558 3.054181 9.559850 7.318560 11.590311 3.033591 4.386167 2.949967 5.500956 4.448627 5.474316 5.105947 6.814635 2.162616 6.526446 7.276393 8.768320 7.471035 1.107887 9.445480 8.885223 10.830452 9.821359 11.591811 11.142445 12.371531 4.838348 4.485716 2.690005 2.621769 5.853920 6.401089 4.216869 0.000000 2.582808 5.275441 7.685966 3.242316 9.617160 7.901649 11.500901 2.775495 4.229407 3.204939 5.198886 4.600745 5.393003 5.447565 6.739860 2.173141 6.799409 7.364744 8.849710 7.859426 1.103168 9.560772 9.138758 10.866130 10.107194 11.669879 11.334255 12.390253 4.467751 4.742106 3.544206 2.672828 5.207625 6.194971 3.018844 1.782886 0.000000 3.877722 6.349390 8.730225 2.584037 10.697301 9.000156 12.820189 3.542624 4.711299 4.154861 6.024140 5.664840 6.411252 6.573196 7.824692 2.159475 7.964076 8.519075 10.018623 9.039784 1.100848 10.825660 10.399724 12.184995 11.403788 13.033035 12.683700 13.584499 4.752444 4.925560 4.070109 3.949106 6.213738 6.853223 4.073874 1.787346 1.813398 0.000000 4.306697 0.991077 6.041904 5.560841 6.821665 3.606633 8.432756 3.830235 4.814691 2.330125 4.943028 2.494601 3.891928 1.980563 4.665953 4.512746 3.257607 4.438344 5.776653 3.849370 4.405346 6.089995 5.293579 7.460211 6.115534 8.044932 7.466047 9.293054 5.818210 4.884466 2.327822 1.966039 5.420789 5.825472 5.288061 3.743015 4.372364 5.424865 0.000000 4.942577 6.042167 0.990454 6.661039 3.632968 6.859618 5.924987 4.835384 3.870649 4.961833 2.367017 3.887490 2.493377 4.663632 1.980125 6.287678 4.436405 3.254374 3.839750 5.760712 7.452109 5.239075 6.035128 6.104077 7.410155 7.457061 8.030350 6.323103 4.315020 4.276226 5.643088 5.689837 2.405008 1.979461 5.054854 7.728185 7.374109 8.357953 6.327797 0.000000 9.098138 4.940719 7.220695 11.012829 5.750805 2.451837 5.330692 8.911672 9.264987 7.521608 8.466613 6.427862 6.951659 5.059597 6.291744 10.059561 4.118335 4.910361 4.668951 2.658349 10.191016 3.446633 2.158685 3.931658 1.093902 3.445792 2.193072 6.218361 10.326243 9.303952 7.690974 7.424109 8.818387 8.918925 9.976057 9.596096 9.984884 11.247156 5.854084 8.099754 0.000000 11.011217 8.195231 7.256815 13.306253 5.044258 6.130331 2.587256 11.031824 10.911145 10.005918 9.634747 8.571340 8.362924 7.612087 7.126061 12.472843 6.249305 5.953612 4.722431 5.413543 12.960088 3.442409 3.911995 2.158084 3.441825 1.095035 2.190242 3.322163 11.805364 11.079907 10.438202 10.134366 9.758704 9.738263 11.650806 12.644166 12.666749 14.059563 9.117099 8.181101 4.367126 0.000000 10.935846 7.283379 8.177905 13.110717 6.201484 4.879355 4.580346 10.889242 11.067560 9.627243 10.026934 8.369607 8.580218 7.133065 7.611698 12.176422 5.948995 6.247152 5.437862 4.674427 12.412449 3.945332 3.438751 3.446941 2.176696 2.175609 1.095244 5.400378 12.070592 11.175859 9.920933 9.578390 10.251544 10.336653 11.725316 11.916793 12.129602 13.494402 8.204232 9.112886 2.538428 2.525537 0.000000 10.789090 9.264866 5.750266 12.771050 3.609723 7.912458 2.060659 10.713959 10.063031 10.111507 8.615465 8.596302 7.790347 8.182849 6.364067 12.223073 6.856504 5.792689 4.354821 6.800297 13.120361 4.283048 5.617417 3.333440 6.121466 4.141172 5.501687 1.100480 10.734423 10.190844 10.593923 10.587735 8.722706 8.288616 11.167103 13.041915 12.951127 14.165229 10.097960 6.522865 7.206757 3.962696 6.254132 0.000000 9.837668 7.964095 4.808712 11.511061 2.285396 6.628975 2.122414 9.557129 8.894337 8.863794 7.551365 7.352221 6.626187 6.896062 5.224306 11.005687 5.572234 4.553796 3.111352 5.546721 11.925036 3.256117 4.546402 2.791778 5.263162 3.867828 4.984890 1.102404 9.646819 8.879472 9.214822 9.422943 7.860101 7.212167 10.285386 11.768817 11.869338 12.959963 8.817207 5.683185 6.292024 4.121431 5.882795 1.807810 0.000000 11.211723 8.883609 6.429818 13.056926 3.862534 7.109184 2.136245 11.005899 10.485749 10.179204 9.146590 8.660342 8.097295 7.987750 6.703975 12.461314 6.581475 5.807673 4.310417 6.172494 13.259507 3.799229 4.875228 2.731439 5.103524 3.146451 4.372499 1.108264 11.286805 10.496874 10.526858 10.615435 9.405664 8.909180 11.722253 13.029813 13.142071 14.323522 9.801773 7.331223 6.128240 2.971415 5.019226 1.808922 1.824233 0.000000 0.4157038 0.0903692 0.0771984 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= 297 297 297 297 297 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20910 NPrTT= 108522 LenC2= 16788 LenP2D= 51930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.14D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 296 297 297 297 297 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1335.35252592283 -1335.43251817110 -0.079992248267 -1335.14698660740 0.285531563693 -1334.18247960172 0.964507005679 -1334.18241431090 0.000065290820 -1333.41201755370 0.770396757200 -1333.90771758478 -0.495700031077 -1321.95159841026 11.956119174519 -1333.40008635307 -11.448487942803 -1335.71979947231 -2.319713119247 -1335.68312981863 0.036669653683 -1335.71082866758 -0.027698848948 -1335.87242907407 -0.161600406489 -1335.87620641574 -0.003777341673 -1335.87720662588 -0.001000210138 -1335.87751201390 -0.000305388019 -1335.87760116376 -0.000089149864 -1335.87762450033 -0.000023336568 -1335.87762710534 -0.000002605006 -1335.87762772756 -0.000000622223 -1335.87762779656 -0.000000068998 -1335.87762780010 -0.000000003542 -1335.87762780105 -0.000000000946 -1335.87762780113 -0.000000000083 -1335.87762780131 -0.000000000181 -1335.87762780136 -0.000000000055 -1335.87762780 26 1.331912282017e+03 -8.345906530802e+03 3.067293914547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42356183e+00 -3.17402849e-01 -2.94047856e-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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017086699 0.012812545 0.035904918 -0.012186996 0.022429206 0.003717887 -0.019675044 -0.015564277 -0.003378283 0.025814942 -0.024754657 -0.028938829 -0.011752897 -0.064636601 0.001474215 0.003850816 0.068123070 -0.004049886 -0.008689676 -0.015570855 0.025156459 -0.007127777 -0.011123044 -0.027094437 -0.007990763 -0.004315011 -0.004478626 -0.006992616 -0.005123073 0.012447592 0.000495882 0.004481888 -0.004539946 0.006808579 -0.016428345 -0.000572095 0.010559469 0.008562712 -0.000151193 0.007787646 -0.007597903 -0.003552867 0.008523507 0.004966688 0.003495091 -0.000839303 0.029625826 0.005626118 -0.004910227 0.016959980 0.000779617 -0.010444992 -0.012647942 0.000124898 0.008717239 0.038491026 -0.001837560 -0.004072449 -0.040376834 0.002934769 0.012455124 -0.000143258 0.001508265 0.011135198 -0.008225732 -0.000848395 -0.001488193 0.005592976 -0.000060887 -0.011720208 0.006727463 -0.003421347 -0.001942362 0.012651817 -0.000899886 -0.012278508 0.005176187 0.000818541 -0.003886357 0.007154642 0.000709812 -0.001058452 -0.010752621 -0.011956366 0.007150567 -0.000177431 -0.000380667 0.001705637 0.001129749 -0.003333952 0.006331027 0.003162762 -0.006677263 0.003544165 0.005451597 0.003043765 0.001370561 -0.004074412 0.008291333 -0.003328418 -0.006315983 -0.002159292 0.008955142 -0.012797739 0.006531646 -0.005246052 0.007376922 0.000758269 -0.005228943 0.003367016 0.006773702 0.004299007 0.001281204 -0.003210130 0.017195900 0.004805472 -0.005920305 0.014205275 -0.010986109 0.005652242 0.006851655 0.003688246 -0.000513352 -0.003784508 -0.005486214 0.000840566 -0.004605448 0.004125206 -0.000146208 0.001152973 -0.003927556 0.003356727 0.005857197 0.000236251 -0.005240054 -0.008430619 0.002645144 -0.006584609 0.068123070 0.013457316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1335.91706583126 -1335.91709409947 -0.000028268214 -1335.91709320734 0.000000892135 -1335.91709437472 -0.000001167386 -1335.91709441159 -0.000000036863 -1335.91709443796 -0.000000026373 -1335.91709443894 -0.000000000979 -1335.91709443918 -0.000000000244 -1335.91709443924 -0.000000000055 -1335.91709444 9 1.329727319397e+03 -8.251475945473e+03 3.021355915777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.091699 0.097588 0.105606 0.112398 0.113085 0.123342 0.123866 0.125872 0.129953 0.133720 0.138025 0.144381 0.149733 0.154563 0.160219 0.169199 0.170390 0.174069 0.180210 0.181928 0.188326 0.194822 0.196891 0.200370 0.204396 0.216796 0.222649 0.227470 0.230798 0.233716 0.237960 0.243330 0.248757 0.251861 0.257336 0.258407 0.263326 0.267552 0.279202 0.285564 0.288922 0.291799 0.301496 0.305107 0.309448 0.311442 0.320482 0.328589 0.330751 0.332283 0.337591 0.344654 0.350207 0.353320 0.355622 0.361518 0.367020 0.368176 0.370290 0.376125 0.380378 0.385966 0.390375 0.397721 0.400040 0.403542 0.405061 0.411489 0.419202 0.425052 0.428664 0.430686 0.441652 0.452791 0.458636 0.470067 0.476502 0.486435 0.491721 0.495295 0.503946 0.507360 0.513231 0.518618 0.529633 0.533865 0.545921 0.552452 0.561249 0.576288 0.577559 0.582776 0.591890 0.597788 0.605662 0.607801 0.614524 0.628544 0.657335 0.667513 0.682095 0.689389 0.707574 0.710445 0.724786 0.729533 0.738597 0.749056 0.768074 0.777441 0.795421 0.797619 0.818065 0.827745 0.830137 0.839001 0.843955 0.851306 0.868989 0.878268 0.881709 0.889027 0.897545 0.899817 0.910495 0.928586 0.942480 0.945079 0.953789 0.963377 0.972147 0.979384 0.982974 0.995624 1.001752 1.022225 1.040262 1.058184 1.068020 1.081434 1.092795 1.095389 1.099058 1.107828 1.116966 1.134635 1.135415 1.139830 1.146935 1.154427 1.157622 1.170619 1.186267 1.195449 1.200241 1.203413 1.205883 1.224910 1.258674 1.263319 1.272966 1.289778 1.297671 1.445547 1.451498 1.511644 1.633050 1.661030 1.683852 1.726659 1.733580 1.764534 1.778393 22.249314 22.419469 22.450629 22.516787 22.536245 22.540653 22.560944 22.580773 22.596103 22.603179 22.608802 22.635465 22.645270 22.666043 22.678269 22.686237 22.714443 22.734374 22.737006 22.786764 22.819851 41.495158 41.503429 41.514443 41.528484 41.544438 41.571552 41.581576 29.116093 29.116172 29.117731 29.116818 29.117286 29.116437 29.116703 15.955746 15.958886 15.954462 15.954346 15.954530 15.954502 15.955840 15.954812 15.952713 15.952938 15.956366 15.952280 15.952227 15.955992 15.958507 15.951678 15.952103 15.955344 15.954373 15.954000 15.953733 2.542266 2.554803 2.563036 2.580418 2.492341 2.611233 2.652051 1.601995 1.585160 1.565803 1.578239 1.591894 1.638886 1.675472 1.719778 1.682065 1.550811 1.704889 1.629471 1.602809 1.655158 1.756183 1.594291 1.432801 1.672564 1.766147 1.556508 1.788844 1.330548 1.365330 1.377047 1.513066 1.530382 1.474201 1.477084 1.349766 1.327705 1.383055 1.340157 1.340096 1.606130 1.457549 1.373906 1.420923 1.565833 1.384518 1.431341 2.118837 1.606895 1.628973 1.586640 1.641857 1.635242 1.652890 1.759092 1.745594 1.611992 2.017640 2.024219 1.775372 1.950140 1.756627 2.162076 2.006845 1.585482 1.261446 2.325604 1.660836 2.263829 2.435202 1.935007 2.458152 1.904573 2.141969 1.789258 1.515233 1.750061 1.762843 1.934472 1.494393 1.579924 1.595263 2.013437 1.464097 1.655309 1.463898 1.751238 1.973191 1.153041 1.507176 1.369965 1.671011 1.327065 1.414017 1.476499 1.556966 1.441191 1.408834 1.432745 1.455844 1.760165 1.658599 1.680736 1.720533 1.431245 1.453381 1.843096 1.350227 1.878806 1.928723 1.627226 1.708169 1.658461 1.414655 1.706831 1.958107 1.536034 1.665082 1.523031 1.626678 1.737231 1.378562 1.860579 1.549782 1.727774 1.678861 1.491786 2.025505 1.568799 1.586810 1.765155 1.941181 1.953927 1.937877 1.434994 1.860840 1.912126 2.127555 1.704593 2.051906 1.790222 1.851722 1.803214 1.701829 2.069642 2.077550 2.015722 2.022365 1.998161 1.913797 2.222876 2.203810 1.689351 2.062679 2.129210 1.771558 2.387955 1.802585 2.191442 2.178293 1.973588 2.359466 2.192493 2.141049 2.137178 2.365780 2.367410 2.389600 2.034562 2.341663 2.144932 1.955181 2.258140 2.009690 2.093268 2.160750 2.243019 2.251958 2.384046 2.581176 2.153214 2.463496 2.554080 3.033771 2.388019 2.445475 2.508150 2.536429 2.648096 2.702346 2.480653 2.429341 2.559033 2.493200 2.424572 2.417417 2.453062 2.664669 2.735177 2.387556 2.519337 2.466523 2.641225 2.557865 2.765337 2.641587 2.744848 2.881131 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85937 0.94708 0.93312 1.24946 1.17663 0.99870 0.46607 0.39062 0.30313 1.13234 0.85935 0.95503 0.89794 1.10307 1.06000 1.28321 0.27869 0.29215 0.49254 1.13233 0.85937 0.95343 0.89876 1.16349 1.00406 1.28177 0.34458 0.23619 0.48976 1.13256 0.85912 0.97978 0.86605 1.19916 1.17610 0.98614 0.33403 0.35187 0.29680 1.13255 0.85911 0.97737 0.87859 1.34700 1.05504 0.95726 0.40756 0.22473 0.33028 1.13256 0.85910 0.97930 0.86834 1.35162 1.04958 0.95541 0.41578 0.22062 0.33535 1.13230 0.85946 0.93900 0.90808 1.32305 1.00302 1.10931 0.43995 0.20677 0.36720 1.17449 0.81379 0.73800 0.54706 0.89652 0.90586 0.70055 0.04025 0.02401 -0.06242 1.17424 0.81417 0.71991 0.66368 0.88341 0.87239 0.92256 0.12090 0.12740 0.27057 1.17420 0.81405 0.71496 0.72658 0.86553 0.89578 0.93477 0.09605 0.19679 0.21847 1.17421 0.81416 0.71523 0.68632 0.86482 0.89671 0.92621 0.10224 0.19739 0.18941 1.17429 0.81378 0.74269 0.44673 0.88660 0.91503 0.80850 -0.08699 -0.12395 0.22407 1.17430 0.81377 0.74477 0.43911 0.90058 0.90945 0.79721 -0.10525 -0.13388 0.22983 1.17439 0.81374 0.76214 0.40398 0.95235 0.77059 0.81920 0.14593 0.06394 0.20351 1.17438 0.81375 0.76229 0.39885 0.94949 0.77421 0.82055 0.19904 0.04533 0.19321 1.17472 0.81374 0.79529 0.37547 0.86682 0.84339 0.71643 0.09899 0.05632 0.13140 1.17428 0.81375 0.74203 0.51026 0.90013 0.90661 0.81572 -0.02960 -0.26039 0.23185 1.17429 0.81376 0.74310 0.50683 0.90323 0.90673 0.81107 -0.06461 -0.22840 0.23962 1.17453 0.81366 0.78009 0.40501 0.92285 0.84927 0.72023 0.22294 0.09160 0.16633 1.17454 0.81364 0.78006 0.40504 0.92510 0.85355 0.71377 0.26333 0.10374 0.17511 1.17417 0.81427 0.72546 0.72048 0.94113 0.87557 0.92826 0.23031 0.15671 0.21206 1.17432 0.81369 0.74793 0.50180 0.90014 0.91505 0.79886 0.00617 -0.17608 0.20259 1.17436 0.81372 0.75106 0.49728 0.90604 0.91810 0.78078 -0.05615 -0.28460 0.19675 1.17446 0.81380 0.76928 0.35752 0.92446 0.79532 0.79985 0.01508 -0.01987 0.16274 1.17437 0.81397 0.75296 0.57520 0.90325 0.96036 0.75085 0.07394 0.20370 0.21241 1.17439 0.81401 0.75477 0.55514 0.92346 0.91781 0.77149 0.17710 0.02331 0.24188 1.17442 0.81410 0.75672 0.53207 0.92389 0.92578 0.75370 0.07457 0.02300 0.22676 1.17439 0.81428 0.74918 0.69282 0.94015 0.86788 0.81282 0.17482 0.15266 0.13668 0.51092 0.23620 0.50937 0.23660 0.50774 0.22798 0.50764 0.24935 0.50807 0.24824 0.51119 0.25545 0.48609 0.16681 0.50323 0.25207 0.50246 0.22759 0.50444 0.23609 0.48556 0.15057 0.48482 0.14358 0.50979 0.19923 0.51125 0.23497 0.51500 0.24797 0.51408 0.25708 0.50663 0.22564 0.51364 0.28326 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 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 C H H H H H H H H H H H H H H H H H H -0.456577 -0.354325 -0.363728 -0.181619 -0.169491 -0.167657 -0.288134 0.221886 -0.569221 -0.637186 -0.566703 0.199255 0.230094 -0.109775 -0.131102 0.127434 0.195362 0.194393 -0.146502 -0.207869 -0.778430 0.115533 0.302657 0.207370 -0.421019 -0.353362 -0.204990 -0.515685 0.252882 0.254032 0.264281 0.243013 0.243687 0.233361 0.347094 0.244697 0.269943 0.259472 0.363873 0.371607 0.290972 0.253780 0.237032 0.228833 0.267730 0.203102 0.00000 1.61826459e+00 -3.31435040e-01 8.42023377e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1132 -0.8424 2.1402 4.7126 -135.8646 -160.3500 -166.7752 -1.2848 12.9055 1.8263 18.4653 -6.0201 -12.4453 -1.2848 12.9055 1.8263 -238.2844 -40.4765 52.4689 45.1799 64.6580 85.9216 -0.4682 -7.4792 44.9416 -37.5027 -13775.9055 -2783.3142 -487.2107 190.2615 574.8979 -117.3290 30.8145 -99.0389 -14.3138 -2408.9104 -2499.3232 -573.7309 7.3806 -15.4981 -55.8080 0 -1335.9170944 9.445E-9 3.232E-5 13.728524,-4.4757691,-9.252755,-0.9552247,9.5949309,1.3578349 C01 [X(C21H18O7)] 1.6182646 -0.331435 0.8420234 @ -0.000003784 -0.000002456 -0.000003663 -0.000008372 0.000062571 0.000021541 -0.000051649 -0.000063803 -0.000003621 -0.000020240 -0.000008617 0.000011366 0.000027809 0.000106088 0.000032566 -0.000023114 -0.000029504 0.000006142 -0.000014278 0.000014505 -0.000109373 -0.000034695 -0.000022503 0.000001258 -0.000017913 -0.000034767 0.000019517 -0.000013491 -0.000013818 0.000025973 0.000024350 0.000028267 -0.000024035 0.000005910 0.000113875 0.000012735 -0.000044062 -0.000065907 -0.000001478 0.000055299 -0.000156579 0.000006715 0.000042338 0.000067207 -0.000009463 0.000054264 0.000041266 0.000001229 -0.000017224 0.000021939 -0.000003070 -0.000005036 0.000063388 -0.000021434 -0.000056894 -0.000101758 0.000007066 0.000046904 0.000031289 -0.000001608 0.000017899 -0.000048877 -0.000016410 0.000040678 0.000020236 -0.000006384 -0.000033356 -0.000050352 -0.000007832 0.000032932 -0.000018396 0.000039804 -0.000030100 0.000011551 0.000008039 -0.000010081 0.000015289 0.000008305 0.000014716 0.000020979 0.000002612 0.000004410 -0.000000711 0.000041257 -0.000003580 0.000003851 -0.000014986 0.000003469 0.000004568 -0.000006861 0.000010933 -0.000010378 -0.000002085 0.000006512 0.000000145 -0.000012343 -0.000010593 0.000003235 0.000008821 0.000008245 -0.000005588 0.000000352 0.000000002 0.000003543 -0.000008180 0.000000052 -0.000004115 0.000002724 -0.000010637 -0.000002453 0.000005301 -0.000010023 -0.000002414 0.000007362 0.000010365 -0.000011549 -0.000010468 0.000005940 0.000005863 -0.000002952 0.000017920 0.000000359 0.000000423 0.000007371 -0.000007587 0.000000519 0.000002105 0.000001112 -0.000004367 -0.000014703 0.000010497 -0.000001041 -0.000008146 0.000004560 0.000002490 0.000001549 0.000005951 -0.000002464 364.22049999999973 AuxInfo=1/0/N:21,28,27,25,26,11,9,10,16,13,23,12,24,22,17,18,15,20,14,19,8,4,3,6,2,5,1,7/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1,26.1/rA:46OOOO1O1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s9;s10;s11s12;s2s12;s3s13;s4s8;s14;s15s17;s5s18;s6s17;s16;s19;s20s22;s7s22;s23;s24;s25s26;s7;s9;s9;s10;s10;s11;s11;s1;s21;s21;s21;s2;s3;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000161893 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H18O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 364.22049999999973 0 1 AuxInfo=1/0/N:21,28,27,25,26,11,9,10,16,13,23,12,24,22,17,18,15,20,14,19,8,4,3,6,2,5,1,7/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1,26.1/rA:46OOOO1O1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s9;s10;s11s12;s2s12;s3s13;s4s8;s14;s15s17;s5s18;s6s17;s16;s19;s20s22;s7s22;s23;s24;s25s26;s7;s9;s9;s10;s10;s11;s11;s1;s21;s21;s21;s2;s3;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7244.inp" -scrdir="/scratch/" chk=000161893-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000161893 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 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 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 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 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 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| 0.000272 0.000054 0.116603 0.025461 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.683513e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2564.4756249169 316 744 316 100 100 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 46 46 46 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 0 364.22049999999973 AuxInfo=1/0/N:21,28,27,25,26,11,9,10,16,13,23,12,24,22,17,18,15,20,14,19,8,4,3,6,2,5,1,7/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1,26.1/rA:46OOOO1O1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s9;s10;s11s12;s2s12;s3s13;s4s8;s14;s15s17;s5s18;s6s17;s16;s19;s20s22;s7s22;s23;s24;s25s26;s7;s9;s9;s10;s10;s11;s11;s1;s21;s21;s21;s2;s3;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.858717 0.000000 5.363805 5.614115 0.000000 3.425221 6.244812 7.143746 0.000000 7.572482 6.061243 2.678728 9.264498 0.000000 7.198366 2.655485 6.103476 8.719884 5.336034 0.000000 9.508259 7.578790 5.040136 11.715851 2.869721 6.133001 0.000000 1.489655 4.380224 5.189995 2.452975 7.274670 6.784714 9.504215 0.000000 2.491349 5.131009 4.371921 2.792584 6.641934 7.209243 9.109914 1.535545 0.000000 2.404947 2.851754 5.017949 3.550166 6.630534 5.317130 8.731400 1.542332 2.540149 0.000000 2.939863 5.000092 2.884258 4.321350 5.305172 6.669834 7.707949 2.532516 1.540879 3.004891 0.000000 3.162557 2.450050 3.728439 4.775670 5.127247 4.376271 7.220991 2.583948 2.889682 1.524511 2.550064 0.000000 3.374588 3.730205 2.450378 5.075095 4.341565 5.169287 6.646784 2.937391 2.550738 2.568955 1.521612 1.408220 0.000000 4.358359 1.398783 4.215916 5.988900 4.848623 2.955225 6.615260 3.889340 4.300496 2.532296 3.856764 1.427863 2.451748 0.000000 4.654121 4.217760 1.398100 6.467654 2.940850 4.888916 5.268317 4.360612 3.850919 3.868525 2.547049 2.450188 1.427003 2.819103 0.000000 2.451147 5.253587 6.682970 1.258581 8.734173 7.810566 11.015489 1.560921 2.564637 2.553393 3.928379 3.923423 4.433253 5.079250 5.859598 0.000000 5.435953 2.426116 3.731699 7.208631 3.664995 2.435500 5.253855 5.065008 5.188784 3.856799 4.383526 2.483973 2.862281 1.422801 2.463836 6.369171 0.000000 5.558513 3.734844 2.421132 7.413627 2.421653 3.696825 4.413056 5.254898 5.002968 4.383628 3.863289 2.860043 2.481344 2.463614 1.420211 6.699622 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2.974964 4.852319 1.404611 9.030670 8.812223 8.073105 7.529177 6.590390 6.275414 5.759944 5.001136 10.488915 4.361255 3.858237 2.567627 3.848009 11.092948 1.430603 2.455827 0.000000 8.948457 5.168804 6.494296 10.966884 4.834985 2.813210 4.237176 8.794010 8.994543 7.498818 8.048841 6.253927 6.560903 4.985292 5.716793 10.051865 3.823915 4.316977 3.821221 2.499142 10.323738 2.471112 1.414678 2.838200 0.000000 10.081407 7.114466 6.513103 12.304521 4.362882 5.054147 2.406633 10.048242 9.971018 8.975894 8.750321 7.554280 7.422741 6.551440 6.237121 11.464091 5.191383 4.993674 3.851608 4.319764 11.935015 2.463055 2.817832 1.415493 2.441504 0.000000 10.023174 6.527884 7.089739 12.177150 5.127080 4.219761 3.711653 9.950435 10.057656 8.731396 8.983950 7.417360 7.551066 6.234037 6.542016 11.274276 4.982568 5.183123 4.342811 3.800889 11.594032 2.850102 2.443968 2.458017 1.408665 1.412039 0.000000 10.352900 8.421247 5.453126 12.261885 3.012805 6.924759 1.479777 10.197565 9.625565 9.471902 8.236905 7.947763 7.269482 7.409462 5.851732 11.681506 6.039616 5.096341 3.604819 5.859220 12.527679 3.376994 4.655566 2.457620 5.147163 3.312542 4.598329 0.000000 2.793692 6.193844 4.991202 2.640556 7.427549 8.303616 9.895894 2.175937 1.105466 3.497948 2.191325 3.959351 3.503204 5.381268 4.707703 2.754585 6.243635 5.957370 7.232528 7.713269 4.200398 8.492402 8.693583 9.701376 10.026541 10.898872 11.050487 10.380590 0.000000 3.435587 5.154953 4.663382 2.765057 6.682545 7.144815 9.304948 2.160184 1.104931 2.780283 2.185760 3.109593 2.891910 4.389607 4.092275 2.811683 5.258660 5.131694 6.431589 6.657220 4.242691 7.660255 7.741309 8.959406 9.064872 10.115274 10.166325 9.695127 1.768629 0.000000 3.338726 2.887282 5.643901 3.430885 7.040079 5.334105 9.246668 2.171426 2.983701 1.110242 3.685742 2.162049 3.243221 2.857421 4.462813 2.629800 4.190268 4.849939 6.311082 5.276207 3.115529 7.098413 6.664311 8.513847 7.755714 9.378262 9.050476 9.889033 3.923153 2.812693 0.000000 2.416155 2.714524 5.713102 4.047548 7.227639 5.303161 9.060682 2.131932 3.440290 1.110753 3.845022 2.177667 3.335784 2.784071 4.525150 2.862831 4.153802 4.871128 6.351672 5.197743 2.852331 6.979223 6.502356 8.324512 7.503729 9.107234 8.753333 9.934538 4.273848 3.821132 1.789859 0.000000 2.688642 5.518395 3.080037 4.735639 5.655632 7.186743 7.802351 2.865532 2.176358 3.523660 1.110521 3.142014 2.160496 4.395304 2.971962 4.259886 4.874018 4.289867 5.431279 6.342014 5.369910 6.648192 7.036707 7.718103 8.364274 8.929118 9.222003 8.440532 2.466413 3.089992 4.393439 4.127270 0.000000 3.981790 5.785632 2.626902 4.863289 5.066139 7.202557 7.633521 3.471326 2.152714 3.955486 1.109474 3.381820 2.175059 4.565420 2.730364 4.711435 4.867974 4.105390 5.108215 6.334572 6.057471 6.510776 7.009307 7.600239 8.412599 8.902023 9.263558 7.977666 2.530621 2.439283 4.468317 4.879081 1.787148 0.000000 0.992599 5.825177 5.633339 3.409300 8.032325 8.118739 10.008512 2.039620 2.603982 3.277495 3.108199 3.970372 3.913063 5.241985 5.143266 2.713114 6.239948 6.196916 7.550719 7.602545 3.403264 8.547289 8.581728 9.715919 9.768353 10.757550 10.790331 10.811910 2.497022 3.631201 4.132110 3.388851 2.658652 4.009823 0.000000 3.617910 4.688398 7.910558 3.054180 9.559851 7.318560 11.590312 3.033591 4.386167 2.949967 5.500956 4.448627 5.474315 5.105947 6.814635 2.162615 6.526446 7.276394 8.768320 7.471036 1.107887 9.445481 8.885223 10.830452 9.821360 11.591811 11.142446 12.371531 4.838348 4.485715 2.690005 2.621769 5.853920 6.401089 4.216869 0.000000 2.582808 5.275442 7.685967 3.242316 9.617160 7.901650 11.500902 2.775496 4.229408 3.204939 5.198886 4.600746 5.393004 5.447566 6.739861 2.173141 6.799410 7.364745 8.849710 7.859426 1.103168 9.560773 9.138758 10.866130 10.107194 11.669879 11.334255 12.390254 4.467751 4.742106 3.544207 2.672828 5.207625 6.194972 3.018845 1.782887 0.000000 3.877722 6.349390 8.730225 2.584037 10.697301 9.000156 12.820189 3.542624 4.711299 4.154862 6.024140 5.664840 6.411252 6.573196 7.824692 2.159475 7.964075 8.519076 10.018623 9.039784 1.100848 10.825660 10.399724 12.184995 11.403787 13.033034 12.683700 13.584498 4.752444 4.925560 4.070110 3.949106 6.213738 6.853223 4.073874 1.787346 1.813398 0.000000 4.306697 0.991077 6.041904 5.560841 6.821665 3.606634 8.432757 3.830235 4.814691 2.330124 4.943028 2.494601 3.891929 1.980564 4.665953 4.512745 3.257607 4.438345 5.776653 3.849370 4.405346 6.089996 5.293579 7.460211 6.115534 8.044932 7.466047 9.293053 5.818210 4.884466 2.327822 1.966040 5.420790 5.825472 5.288061 3.743015 4.372364 5.424865 0.000000 4.942577 6.042168 0.990454 6.661038 3.632968 6.859618 5.924987 4.835384 3.870648 4.961833 2.367017 3.887490 2.493377 4.663632 1.980126 6.287678 4.436405 3.254375 3.839750 5.760713 7.452109 5.239076 6.035128 6.104077 7.410155 7.457061 8.030349 6.323103 4.315020 4.276226 5.643088 5.689837 2.405008 1.979461 5.054854 7.728185 7.374110 8.357953 6.327798 0.000000 9.098139 4.940719 7.220696 11.012830 5.750806 2.451837 5.330692 8.911672 9.264988 7.521608 8.466614 6.427862 6.951660 5.059597 6.291745 10.059561 4.118336 4.910361 4.668951 2.658350 10.191016 3.446633 2.158686 3.931659 1.093902 3.445792 2.193072 6.218361 10.326244 9.303952 7.690974 7.424110 8.818388 8.918925 9.976057 9.596097 9.984885 11.247156 5.854084 8.099755 0.000000 11.011217 8.195231 7.256815 13.306252 5.044258 6.130331 2.587256 11.031824 10.911144 10.005918 9.634747 8.571340 8.362924 7.612087 7.126061 12.472842 6.249305 5.953611 4.722431 5.413544 12.960088 3.442409 3.911995 2.158084 3.441825 1.095035 2.190242 3.322163 11.805364 11.079907 10.438202 10.134366 9.758703 9.738262 11.650805 12.644166 12.666749 14.059562 9.117099 8.181101 4.367126 0.000000 10.935845 7.283378 8.177904 13.110716 6.201484 4.879354 4.580346 10.889241 11.067559 9.627242 10.026934 8.369606 8.580218 7.133064 7.611698 12.176421 5.948994 6.247151 5.437861 4.674426 12.412448 3.945331 3.438751 3.446940 2.176695 2.175609 1.095244 5.400377 12.070591 11.175858 9.920932 9.578389 10.251544 10.336652 11.725315 11.916793 12.129602 13.494401 8.204232 9.112886 2.538428 2.525536 0.000000 10.789091 9.264866 5.750266 12.771050 3.609723 7.912457 2.060659 10.713959 10.063030 10.111507 8.615466 8.596302 7.790347 8.182849 6.364067 12.223073 6.856504 5.792689 4.354821 6.800297 13.120361 4.283048 5.617417 3.333440 6.121466 4.141172 5.501687 1.100481 10.734422 10.190844 10.593923 10.587735 8.722706 8.288616 11.167102 13.041915 12.951128 14.165229 10.097960 6.522865 7.206758 3.962697 6.254132 0.000000 9.837668 7.964095 4.808712 11.511060 2.285395 6.628974 2.122414 9.557128 8.894336 8.863793 7.551365 7.352221 6.626187 6.896061 5.224305 11.005687 5.572233 4.553796 3.111351 5.546721 11.925035 3.256117 4.546401 2.791777 5.263161 3.867828 4.984889 1.102404 9.646818 8.879472 9.214821 9.422943 7.860101 7.212167 10.285385 11.768817 11.869339 12.959963 8.817207 5.683185 6.292024 4.121431 5.882794 1.807810 0.000000 11.211723 8.883609 6.429818 13.056926 3.862535 7.109184 2.136245 11.005899 10.485749 10.179204 9.146591 8.660342 8.097295 7.987750 6.703975 12.461314 6.581475 5.807673 4.310418 6.172494 13.259507 3.799229 4.875229 2.731439 5.103524 3.146451 4.372499 1.108265 11.286805 10.496874 10.526858 10.615436 9.405665 8.909180 11.722253 13.029814 13.142072 14.323523 9.801774 7.331223 6.128240 2.971414 5.019225 1.808923 1.824234 0.000000 C21H18O7 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 0 364.22049999999973 AuxInfo=1/0/N:21,28,27,25,26,11,9,10,16,13,23,12,24,22,17,18,15,20,14,19,8,4,3,6,2,5,1,7/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1,26.1/rA:46OOOO1O1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s9;s10;s11s12;s2s12;s3s13;s4s8;s14;s15s17;s5s18;s6s17;s16;s19;s20s22;s7s22;s23;s24;s25s26;s7;s9;s9;s10;s10;s11;s11;s1;s21;s21;s21;s2;s3;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4157038 0.0903692 0.0771984 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= 20910 NPrTT= 108522 LenC2= 16788 LenP2D= 51930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.14D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 296 296 297 297 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1335.40487199412 -1335.52364363482 -0.118771640704 -1335.59653109814 -0.072887463315 -1333.49288272601 2.103648372125 -1333.87580879036 -0.382926064349 -1335.78431352556 -1.908504735192 -1335.82893521710 -0.044621691541 -1335.82683038209 0.002104835006 -1335.91567549498 -0.088845112894 -1335.91683864138 -0.001163146395 -1335.91694592734 -0.000107285956 -1335.91697408824 -0.000028160904 -1335.91698261859 -0.000008530350 -1335.91698272861 -0.000000110024 -1335.91698329365 -0.000000565040 -1335.91698109821 0.000002195440 -1335.91713625605 -0.000155157834 -1335.91715323965 -0.000016983601 -1335.91715287870 0.000000360949 -1335.91715327200 -0.000000393302 -1335.91715327495 -0.000000002949 -1335.91715327543 -0.000000000475 -1335.91715327541 0.000000000018 -1335.91715327543 -0.000000000025 -1335.91715328 24 1.329727040341e+03 -8.251475555014e+03 3.021355736481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 402653184 MDV= 402447475 LenX= 402447475 LenY= 402347178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652404 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 1.06D+03 2.09D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 3.89D+02 3.88D+00. 138 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 1.05D+00 6.80D-02. 138 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 9.90D-04 1.67D-03. 114 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 2.01D-07 2.36D-05. 13 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 2.17D-11 3.11D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 7.66D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 682 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.682 -8.841 279.065 -12.873 1.360 135.250 669.239 -6.297 674.343 -37.528 -4.913 254.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10570.500S Tue Sep 5 10:12:06 2017 -18.80575 -18.80332 -18.79901 -18.78649 -18.77000 -18.74874 -18.74713 -10.01626 -9.99918 -9.99104 -9.98856 -9.98751 -9.98601 -9.97171 -9.94640 -9.94595 -9.94391 -9.93772 -9.93515 -9.93446 -9.92902 -9.92879 -9.92773 -9.92655 -9.92046 -9.91963 -9.91650 -9.91246 -0.98975 -0.98735 -0.98548 -0.96283 -0.95160 -0.94193 -0.93954 -0.81408 -0.79297 -0.77340 -0.73438 -0.72683 -0.70298 -0.69413 -0.69050 -0.68250 -0.63218 -0.62354 -0.61513 -0.59281 -0.58605 -0.55842 -0.55431 -0.53407 -0.51912 -0.51598 -0.50027 -0.47973 -0.46966 -0.46228 -0.44867 -0.44329 -0.43845 -0.43346 -0.42491 -0.42085 -0.41220 -0.40836 -0.40549 -0.39929 -0.39497 -0.39279 -0.38638 -0.38502 -0.37994 -0.37441 -0.37114 -0.35713 -0.35504 -0.35285 -0.34798 -0.34019 -0.33668 -0.33389 -0.33095 -0.32746 -0.32590 -0.31747 -0.31334 -0.31108 -0.30807 -0.28601 -0.27532 -0.27262 -0.24244 -0.23741 -0.22239 -0.22128 -0.21504 -0.19964 -0.19789 -0.19033 -0.12263 -0.09964 -0.08092 -0.05314 -0.03679 -0.00123 0.00535 0.00911 0.01513 0.02282 0.05550 0.06027 0.07058 0.08211 0.08383 0.09168 0.09759 0.10560 0.11240 0.11309 0.12334 0.12386 0.12587 0.12995 0.13372 0.13802 0.14438 0.14973 0.15456 0.16022 0.16920 0.17039 0.17407 0.18021 0.18193 0.18832 0.19482 0.19688 0.20037 0.20440 0.21680 0.22265 0.22747 0.23079 0.23372 0.23796 0.24331 0.24874 0.25186 0.25733 0.25841 0.26332 0.26755 0.27920 0.28555 0.28892 0.29180 0.30151 0.30511 0.30945 0.31143 0.32047 0.32857 0.33075 0.33228 0.33758 0.34465 0.35021 0.35332 0.35562 0.36151 0.36702 0.36817 0.37029 0.37611 0.38038 0.38597 0.39038 0.39772 0.40004 0.40354 0.40506 0.41148 0.41920 0.42505 0.42865 0.43068 0.44165 0.45279 0.45863 0.47007 0.47650 0.48643 0.49173 0.49530 0.50394 0.50737 0.51322 0.51862 0.52963 0.53386 0.54592 0.55245 0.56124 0.57628 0.57756 0.58277 0.59189 0.59779 0.60566 0.60780 0.61452 0.62855 0.65733 0.66751 0.68210 0.68939 0.70758 0.71043 0.72479 0.72953 0.73858 0.74906 0.76807 0.77744 0.79541 0.79762 0.81806 0.82773 0.83014 0.83900 0.84396 0.85130 0.86899 0.87826 0.88170 0.88902 0.89755 0.89981 0.91049 0.92859 0.94247 0.94508 0.95379 0.96338 0.97214 0.97938 0.98297 0.99561 1.00175 1.02221 1.04025 1.05818 1.06801 1.08143 1.09279 1.09540 1.09906 1.10784 1.11696 1.13464 1.13542 1.13982 1.14693 1.15442 1.15762 1.17061 1.18626 1.19544 1.20024 1.20341 1.20589 1.22490 1.25867 1.26332 1.27296 1.28977 1.29767 1.44555 1.45150 1.51166 1.63305 1.66103 1.68385 1.72667 1.73358 1.76454 1.77839 22.24931 22.41947 22.45063 22.51678 22.53624 22.54065 22.56094 22.58077 22.59610 22.60318 22.60880 22.63546 22.64527 22.66604 22.67826 22.68624 22.71444 22.73437 22.73700 22.78677 22.81985 41.49516 41.50343 41.51444 41.52848 41.54444 41.57155 41.58158 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 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 C H H H H H H H H H H H H H H H H H H -0.456517 -0.354354 -0.363733 -0.181625 -0.169483 -0.167664 -0.288138 0.221508 -0.569135 -0.637041 -0.566591 0.199339 0.229850 -0.109549 -0.131036 0.127451 0.195119 0.194363 -0.146469 -0.207822 -0.778440 0.115575 0.302625 0.207414 -0.421054 -0.353358 -0.204992 -0.515711 0.252886 0.254036 0.264293 0.243034 0.243672 0.233349 0.347097 0.244701 0.269949 0.259482 0.363875 0.371609 0.290984 0.253781 0.237033 0.228840 0.267735 0.203110 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 28 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 C -0.109419 0.009521 0.007876 -0.181625 -0.169483 -0.167664 -0.288138 0.221508 -0.062213 -0.129713 -0.089570 0.199339 0.229850 -0.109549 -0.131036 0.127451 0.195119 0.194363 -0.146469 -0.207822 -0.004308 0.115575 0.302625 0.207414 -0.130070 -0.099577 0.032041 0.183975 0.00000 1.62559835e+00 -3.84119822e-01 8.05068472e-01 4.04682132e+02 -8.84051510e+00 2.79065495e+02 -1.28734365e+01 1.36032289e+00 1.35250339e+02 -7.6924 -3.1980 0.0003 0.0006 0.0007 6.2325 17.7557 28.9002 38.7641 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2479 28.8866 38.7497 49.7199 54.9513 79.0216 96.9803 103.7762 110.3886 126.5691 144.2136 151.2390 163.4001 171.5465 189.1071 189.8864 214.6910 223.1414 232.5514 267.5512 279.1411 290.0709 300.8690 309.2451 340.2338 345.7837 347.9281 357.3025 375.2319 376.6904 381.6319 390.2885 418.5962 429.2581 454.9813 462.8721 479.9905 492.9861 516.4687 530.7871 551.8104 554.9168 582.3738 587.5789 603.5958 628.0204 664.4638 682.7137 694.6340 720.5327 735.0300 757.5807 775.2914 803.1728 821.1691 850.3721 861.9394 870.8741 881.8498 911.5188 930.9802 937.8702 955.9260 966.9583 989.0273 997.8906 1014.4465 1017.1022 1031.7604 1059.6166 1070.6129 1084.4657 1094.5254 1102.9462 1125.9180 1151.0621 1161.1225 1164.0772 1174.3200 1195.4716 1213.4739 1218.3438 1219.5147 1239.4872 1260.0771 1272.1416 1295.5085 1295.5168 1311.6443 1337.8162 1345.8819 1365.7784 1370.5179 1375.6275 1402.1591 1412.5176 1417.7937 1430.6550 1435.5359 1437.9461 1445.6664 1448.3375 1451.9554 1452.6344 1454.4820 1459.1498 1483.6009 1540.7386 1547.1262 1575.1432 1586.6251 1604.8581 1607.9862 1623.7920 2944.8043 2951.2651 2965.9758 2984.9656 2996.6101 2997.6418 3015.9658 3071.1324 3075.7450 3080.2259 3127.0070 3127.2471 3139.0963 3159.9795 3171.8434 3542.8727 3543.8478 3556.9583 6.4486 5.0735 5.7167 5.7785 5.9991 5.6888 4.3028 3.2467 2.3500 1.4367 2.3264 5.7318 1.5825 3.7999 4.2152 4.0132 3.4938 3.9022 1.6284 3.7370 3.3488 3.1759 2.5061 5.2974 2.0006 1.4260 6.5867 2.0965 4.0854 3.6863 4.4568 4.7044 6.2045 5.2581 9.5633 4.6239 5.8797 5.4498 6.1761 4.9288 5.2984 4.3670 3.7971 4.4284 3.3366 5.9004 5.1290 5.6873 4.3651 6.3636 2.8553 3.9962 8.1808 2.3484 4.0674 2.5832 3.9710 5.0550 5.7819 3.4907 2.8278 1.6470 2.4783 2.6523 3.0618 1.3558 4.1828 2.2697 2.2655 2.6454 2.2967 2.5335 2.5771 1.2363 1.9904 1.3241 1.1636 1.4365 1.3876 1.8048 2.7396 3.4590 2.6547 1.3511 3.0675 1.3758 4.1320 2.7574 1.7988 1.8444 2.0986 1.3090 1.5699 9.1019 3.9858 1.8250 2.6032 1.6247 3.3591 2.0268 1.5473 1.0718 1.2381 1.2322 1.0807 1.1161 1.0551 10.0767 9.0588 7.2770 7.0340 8.7901 8.4344 9.1117 1.0580 1.0588 1.0350 1.0394 1.0993 1.0967 1.0659 1.1019 1.0917 1.0973 1.1041 1.1018 1.0871 1.0924 1.0986 1.0650 1.0661 1.0651 0.0011 0.0025 0.0051 0.0084 0.0107 0.0209 0.0238 0.0206 0.0169 0.0136 0.0285 0.0772 0.0249 0.0659 0.0888 0.0853 0.0949 0.1145 0.0519 0.1576 0.1537 0.1574 0.1337 0.2985 0.1364 0.1005 0.4698 0.1577 0.3389 0.3082 0.3824 0.4222 0.6405 0.5708 1.1664 0.5837 0.7981 0.7804 0.9706 0.8181 0.9505 0.7923 0.7588 0.9008 0.7162 1.3711 1.3342 1.5618 1.2410 1.9465 0.9089 1.3513 2.8972 0.8926 1.6159 1.1006 1.7382 2.2588 2.6492 1.7088 1.4441 0.8536 1.3343 1.4611 1.7646 0.7955 2.5361 1.3834 1.4209 1.7500 1.5510 1.7555 1.8190 0.8861 1.4867 1.0336 0.9243 1.1469 1.1274 1.5197 2.3768 3.0251 2.3262 1.2229 2.8696 1.3118 4.0859 2.7267 1.8233 1.9449 2.2397 1.4386 1.7374 10.1481 4.6170 2.1454 3.0830 1.9593 4.0785 2.4691 1.9053 1.3247 1.5379 1.5319 1.3470 1.4001 1.3683 14.0938 12.7753 10.6375 10.4328 13.3388 12.8490 14.1551 5.4058 5.4338 5.3642 5.4564 5.8162 5.8064 5.7124 6.1231 6.0848 6.1337 6.3606 6.3485 6.3112 6.4268 6.5121 7.8758 7.8884 7.9399 0.1033 2.2751 7.0105 3.7441 2.2486 0.8957 2.8439 0.0189 3.9721 1.1272 0.2080 0.4301 0.5575 6.4116 6.9473 8.3378 8.8207 12.6555 68.4961 17.0742 15.7509 6.6402 27.7559 4.4455 53.9254 112.8043 11.2430 63.3367 15.7038 11.0931 7.9333 16.9096 5.7543 2.7237 0.5333 1.0870 8.3915 7.3509 19.3691 3.6891 1.6944 16.6090 6.4198 6.1224 0.3222 6.5119 4.2088 15.8272 13.0590 10.1846 4.1572 33.6152 2.0588 18.4592 20.9822 33.9852 1.6109 15.3390 52.8983 33.4976 70.2080 17.1670 25.4043 40.7243 14.9973 1.7366 25.2308 21.0768 28.1875 9.1564 21.7950 79.9707 36.5443 12.2772 28.8062 5.3893 26.3723 1.0809 22.0915 56.4028 115.1426 113.0866 123.0241 21.1369 418.5043 12.8227 192.3691 88.3476 58.9339 15.1964 31.5844 81.3555 12.8897 15.9066 41.2565 8.1009 15.2699 6.6241 89.9333 12.8805 18.6387 21.3098 14.4131 13.8598 15.8839 9.6259 11.9368 90.8894 264.3621 52.7034 8.1829 26.0895 5.4908 123.3110 17.6076 21.8203 108.6220 2.5449 10.7135 6.1753 22.8875 17.4022 9.0537 22.0615 18.6310 11.1618 8.3909 4.8834 20.1585 31.2569 10.5039 34.7209 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.15 -0.03 0.01 -0.01 0.00 -0.09 0.01 -0.01 -0.17 0.10 0.00 0.25 -0.03 0.01 -0.04 -0.02 -0.02 -0.12 0.06 0.01 0.15 -0.03 0.00 0.02 0.03 0.02 -0.04 0.00 0.00 -0.05 0.00 -0.01 -0.14 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 -0.01 -0.13 0.01 0.01 0.16 0.00 0.00 -0.09 0.00 -0.01 -0.10 -0.01 0.00 -0.04 0.00 -0.01 -0.08 -0.07 0.02 0.19 0.02 0.00 0.02 0.01 0.00 -0.01 0.04 0.01 0.10 0.02 0.01 0.02 0.05 0.01 0.14 0.04 0.01 0.10 -0.02 0.00 0.20 0.02 0.02 -0.01 0.09 0.05 -0.04 0.04 -0.02 -0.04 -0.04 0.01 -0.05 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