Gaussian 09 GINC-KIMIK2071 CBGUSER 000294790 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 430.1872999999997 0 1 AuxInfo=1/0/N:26,25,27,24,22,23,18,19,20,13,17,12,14,21,15,10,9,16,8,11,1,7,4,5,6,3,2/E:(5,6)(8,9)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:47BrSOO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s7;s8;s2;s3s9;s7;s8;s9;s6s14;s1s11;s12s16;s13s15;s10;s10;;s19s21;s20s21;s3;s21;s24;s6;s12;s13;s14;s17;s18;s19;s20;s22;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10786.inp" -scrdir="/scratch/" chk=000294790.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294790 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 79 32 16 16 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 78.9183361 31.9720718 15.9949146 15.9949146 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 3 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 2 3 3 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 16 4 5 7 10 11 24 15 27 8 12 9 13 11 14 19 20 16 17 28 18 29 15 30 18 17 31 32 22 33 23 34 22 23 25 35 36 26 37 38 39 40 41 42 43 44 45 46 47 1.9178 1.4445 1.4481 1.731 1.7204 1.3858 1.4699 1.3782 1.4481 1.4373 1.4361 1.4149 1.408 1.4784 1.3981 1.3997 1.4009 1.351 1.3452 1.099 1.3933 1.0969 1.406 1.0928 1.4021 1.4529 1.0957 1.0863 1.3946 1.0974 1.394 1.0966 1.406 1.4064 1.4912 1.0884 1.0898 1.5151 1.1023 1.1043 1.0998 1.0984 1.1023 1.0947 1.1006 1.0987 1.0983 1.0936 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 11 15 2 2 8 7 7 9 8 8 11 2 2 19 3 3 9 7 7 17 8 8 18 9 9 15 6 6 14 1 1 11 12 12 16 13 13 15 10 10 22 10 10 23 22 22 23 19 19 21 20 20 21 3 3 3 26 26 37 21 21 21 39 39 40 24 24 24 42 42 43 6 6 6 45 45 46 2 2 2 2 2 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 5 7 10 7 10 10 24 27 8 12 12 9 13 13 11 14 14 19 20 20 9 16 16 17 28 28 18 29 29 15 30 30 14 18 18 11 17 17 16 31 31 15 32 32 22 33 33 23 34 34 23 25 25 21 35 35 21 36 36 26 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 120.0302 104.8395 111.0317 107.0942 109.3622 102.9231 115.526 117.7014 121.8258 119.6699 118.1403 122.0726 117.8101 120.108 122.2873 119.393 118.3194 119.9081 120.342 119.7493 116.634 117.2889 125.873 123.7991 113.4793 122.7048 120.6591 119.5416 119.7887 119.5043 120.5823 119.9131 112.7192 125.7147 121.5614 120.0938 113.7852 126.0954 123.8838 119.9443 116.1262 118.7208 119.6848 121.5933 120.3165 119.9176 119.7657 120.2227 120.5185 119.2575 119.4978 120.5251 119.9756 120.0656 119.8277 120.1061 120.1462 119.6732 120.1806 102.7493 109.3858 107.4293 113.1628 113.144 110.4905 112.2131 113.0101 110.6204 107.0674 106.7283 106.8418 111.5688 110.8091 111.394 108.3323 108.2478 106.2839 101.6578 110.377 110.4261 110.9951 110.9079 112.0222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 10 10 4 4 5 5 7 7 24 24 11 11 11 27 27 15 15 15 2 2 12 12 2 2 8 8 7 7 13 13 7 7 9 9 8 8 14 14 8 8 11 11 2 2 20 20 2 2 19 19 3 3 9 9 7 7 28 28 8 8 29 29 9 9 30 30 6 6 14 14 1 1 11 11 10 10 33 33 10 10 34 34 23 23 25 25 22 22 25 25 22 22 22 23 23 23 3 3 3 37 37 37 38 38 38 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 7 7 7 7 7 7 10 10 10 10 10 10 11 11 24 24 24 15 15 27 27 27 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 18 18 18 18 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 8 12 8 12 8 12 19 20 19 20 19 20 9 16 26 37 38 14 18 45 46 47 9 13 9 13 17 28 17 28 11 14 11 14 18 29 18 29 3 16 3 16 15 30 15 30 22 33 22 33 23 34 23 34 1 17 1 17 16 31 16 31 15 32 15 32 6 18 6 18 13 32 13 32 12 31 12 31 21 35 21 35 21 36 21 36 19 35 19 35 20 36 20 36 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 170.7568 -16.3 42.2116 -144.8452 -73.0303 99.913 -130.0268 50.2487 4.6765 -175.048 118.2732 -61.4513 60.7959 -124.088 -178.8406 -58.3668 61.5948 177.6825 -3.0995 -178.6626 63.5047 -60.9091 117.9367 -63.1696 -55.1103 123.7834 -117.791 60.747 55.4107 -126.0513 -3.7828 176.3901 177.3484 -2.4788 -177.9147 3.2677 1.0017 -177.8159 -148.35 37.0076 31.479 -143.1635 1.9164 -177.8806 -177.9176 2.2854 -179.5526 0.3107 0.1735 -179.9631 179.2692 -0.3157 -0.4558 179.9594 6.3382 -175.6205 -179.0507 -1.0094 4.834 -177.7226 -173.5724 3.871 1.0163 -179.3548 179.831 -0.5401 179.3686 0.1138 -0.833 179.9122 179.2566 -0.365 -1.59 178.7884 141.1267 -36.4059 -37.0214 145.446 0.0452 -179.6661 -179.8183 0.4703 0.5181 -179.5309 -179.8918 0.0592 0.0152 179.7257 -179.536 0.1745 -0.2966 179.7527 179.2571 -0.6936 -140.0487 -18.8605 100.8832 40.4022 161.5904 -78.6658 -173.4421 -52.6421 65.4607 68.7207 -170.4792 -52.3764 -57.9305 62.8695 -179.0277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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 47 47 47 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= 21115 NPrTT= 106181 LenC2= 18607 LenP2D= 57364. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 319 RedAO= T EigKep= 3.92D-04 NBF= 319 NBsUse= 319 1.00D-06 EigRej= -1.00D+00 NBFU= 319 Using GEDIIS/GDIIS optimizer. local minimum Step number 118 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00094 0.00157 0.00262 0.00331 0.00463 0.00754 0.00851 0.00964 0.01278 0.01467 0.01597 0.01734 0.01797 0.01903 0.01913 0.02034 0.02043 0.02104 0.02115 0.02135 0.02159 0.02166 0.02183 0.02196 0.02274 0.02298 0.02320 0.02501 0.02592 0.02722 0.02841 0.03323 0.03559 0.04523 0.05334 0.05535 0.05677 0.05813 0.06449 0.06833 0.07266 0.08751 0.10082 0.10534 0.10663 0.11927 0.12527 0.13205 0.13682 0.14581 0.14948 0.15128 0.15566 0.15678 0.15869 0.15938 0.15961 0.15995 0.16029 0.16048 0.16062 0.16110 0.16197 0.16249 0.16469 0.16698 0.17369 0.17486 0.17894 0.20786 0.21770 0.22173 0.22378 0.22427 0.22786 0.23061 0.23617 0.23699 0.24405 0.25160 0.25363 0.25497 0.25771 0.26842 0.28862 0.30293 0.31308 0.31741 0.33138 0.33327 0.33399 0.33622 0.33661 0.33749 0.33847 0.33908 0.33954 0.34035 0.34073 0.34115 0.34160 0.34195 0.34297 0.34363 0.34496 0.34720 0.34838 0.35052 0.35328 0.35805 0.36644 0.37768 0.38846 0.39309 0.40434 0.40911 0.41813 0.41911 0.43204 0.43768 0.44629 0.45040 0.45939 0.46576 0.47112 0.47309 0.49263 0.50282 0.52373 0.53212 0.56408 0.58608 0.72775 0.96537 RFO step: Lambda=-7.45490062D-08. 1 2 3 0.00155060 0.00000240 0.00000000 0.00000225 0.00000009 0.00000009 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 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 3.71208 3.25323 3.18156 11.06963 3.61908 2.60075 2.88951 2.59354 2.79675 2.59573 2.54602 2.79845 2.70822 2.76397 2.66465 2.65389 2.66001 2.68463 2.67835 2.07646 2.63335 2.06457 2.66835 2.06233 2.71439 2.66892 2.06985 2.05938 2.67102 2.07147 2.67138 2.07123 2.68246 2.68472 2.87077 2.07325 2.07326 2.87678 2.09469 2.08961 2.09300 2.08656 2.08689 2.08923 2.08574 2.08605 2.07625 2.09269 2.09005 1.98440 1.10380 1.75700 1.03884 1.76324 2.42511 2.09585 2.06985 0.62111 2.29103 2.22999 2.25968 1.97409 2.04794 2.18862 2.05917 2.03283 2.07693 2.08193 2.12425 2.05597 2.02153 2.20322 2.29434 1.97990 2.00831 2.15199 2.02185 2.10901 2.13278 2.09387 2.05548 2.01694 2.17022 2.09565 2.03227 2.00342 2.24742 2.23355 2.01218 2.03581 2.06566 2.09754 2.11528 2.07460 2.07517 2.13305 2.07325 2.09990 2.10980 2.06745 2.10885 2.10676 2.11365 2.08653 2.08300 2.11309 2.08554 2.08456 1.86949 1.92166 1.82383 1.97557 1.94921 1.91733 1.93614 1.94736 1.94805 1.87130 1.87062 1.88675 1.89919 1.94122 1.94902 1.89001 1.88444 1.89823 1.82569 1.89313 1.92324 1.94806 1.92460 1.94524 1.22332 2.96899 -1.30719 0.43848 -0.08108 1.66459 -2.32507 0.82941 -0.28372 2.87077 -1.25637 1.89812 1.13262 -2.07974 -2.68680 -0.53186 1.52620 -3.01652 0.15451 2.96924 0.88822 -1.24555 1.93066 -1.27166 0.00121 3.08208 -0.65278 2.44804 0.15817 -3.02419 -0.30583 2.91570 2.89864 -0.16301 -3.01667 0.09713 0.07216 -3.09722 -2.87716 0.34341 0.18557 -2.87704 0.12977 -3.06220 -2.93905 0.15218 -3.13496 0.03535 -0.00658 -3.11946 3.13097 -0.03389 0.00264 3.12096 0.00787 3.13601 3.07185 -0.08319 -0.00402 3.07328 -3.10432 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-0.00008 -0.00001 -0.00021 -0.00008 0.00014 0.00005 0.00027 -0.00009 -0.00025 -0.00033 -0.00050 0.00026 0.00030 0.00013 0.00017 0.00035 0.00002 0.00006 -0.00028 0.00000 0.00013 -0.00008 0.00005 -0.00011 0.00023 -0.00025 0.00009 0.00012 0.00008 0.00028 0.00024 -0.00014 -0.00028 0.00008 -0.00006 0.00006 0.00030 -0.00017 0.00008 0.00023 0.00037 0.00055 0.00069 -0.00019 -0.00044 -0.00051 -0.00075 -0.00417 -0.00387 -0.00429 -0.00385 -0.00355 -0.00396 -0.00017 -0.00018 -0.00010 -0.00035 -0.00036 -0.00028 -0.00020 -0.00021 -0.00014 3.71205 3.25355 3.18150 11.06816 3.61912 2.60072 2.88937 2.59351 2.79665 2.59575 2.54605 2.79854 2.70820 2.76396 2.66462 2.65394 2.65994 2.68461 2.67830 2.07646 2.63338 2.06457 2.66835 2.06232 2.71435 2.66891 2.06985 2.05939 2.67096 2.07148 2.67146 2.07123 2.68255 2.68463 2.87078 2.07325 2.07325 2.87678 2.09469 2.08961 2.09289 2.08659 2.08695 2.08923 2.08573 2.08604 2.07626 2.09261 2.09004 1.98456 1.10286 1.75699 1.04001 1.76301 2.42512 2.09609 2.06973 0.62121 2.29087 2.23003 2.25965 1.97414 2.04793 2.18863 2.05917 2.03284 2.07694 2.08189 2.12428 2.05605 2.02142 2.20323 2.29436 1.97990 2.00830 2.15200 2.02180 2.10905 2.13279 2.09397 2.05538 2.01693 2.17022 2.09567 2.03228 2.00339 2.24745 2.23354 2.01222 2.03578 2.06565 2.09755 2.11527 2.07457 2.07518 2.13306 2.07324 2.09995 2.10976 2.06746 2.10873 2.10687 2.11365 2.08656 2.08298 2.11307 2.08549 2.08462 1.86961 1.92180 1.82380 1.97544 1.94909 1.91737 1.93632 1.94732 1.94789 1.87147 1.87071 1.88654 1.89907 1.94127 1.94905 1.89004 1.88443 1.89824 1.82575 1.89301 1.92328 1.94801 1.92464 1.94526 1.22316 2.96918 -1.30731 0.43871 -0.07995 1.66606 -2.32550 0.82911 -0.28405 2.87056 -1.25830 1.89631 1.13224 -2.08034 -2.68606 -0.53111 1.52704 -3.01637 0.15453 2.96897 0.88803 -1.24571 1.93003 -1.27223 0.00088 3.08181 -0.65313 2.44783 0.15795 -3.02428 -0.30533 2.91594 2.89908 -0.16283 -3.01704 0.09704 0.07184 -3.09726 -2.87738 0.34345 0.18560 -2.87675 0.12967 -3.06221 -2.93937 0.15193 -3.13483 0.03527 -0.00659 -3.11967 3.13089 -0.03376 0.00268 3.12122 0.00779 3.13576 3.07152 -0.08369 -0.00375 3.07359 -3.10419 -0.02685 0.05792 3.09644 -3.05483 -0.01631 -3.11231 0.00132 0.07852 -3.09103 3.01381 -0.02362 -0.09723 -3.13466 3.01291 -0.06369 -0.11525 3.09134 0.01279 -3.13163 3.12488 -0.01954 -0.00485 3.13845 -3.12326 0.02004 -0.01484 3.12958 3.11007 -0.02870 0.01081 -3.13249 -3.11412 0.02577 -1.58478 0.50077 2.61344 1.53975 -2.65788 -0.54521 -3.02165 -0.94109 1.18316 1.14000 -3.06262 -0.93837 -1.03468 1.04588 -3.11305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.008908 0.001551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.499828e-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 2 2 2 2 3 3 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 16 4 5 7 10 11 24 15 27 8 12 9 13 11 14 19 20 16 17 28 18 29 15 30 18 17 31 32 22 33 23 34 22 23 25 35 36 26 37 38 39 40 41 42 43 44 45 46 47 1.9643 1.7215 1.6836 5.8578 1.9151 1.3763 1.5291 1.3724 1.48 1.3736 1.3473 1.4809 1.4331 1.4626 1.4101 1.4044 1.4076 1.4206 1.4173 1.0988 1.3935 1.0925 1.412 1.0913 1.4364 1.4123 1.0953 1.0898 1.4134 1.0962 1.4136 1.096 1.4195 1.4207 1.5191 1.0971 1.0971 1.5223 1.1085 1.1058 1.1076 1.1042 1.1043 1.1056 1.1037 1.1039 1.0987 1.1074 1.106 -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 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 4 4 4 5 5 7 11 15 2 2 8 7 7 9 8 8 11 2 2 19 3 3 9 7 7 17 8 8 18 9 9 15 6 6 14 1 1 11 12 12 16 13 13 15 10 10 22 10 10 23 22 22 23 19 19 21 20 20 21 3 3 3 26 26 37 21 21 21 39 39 40 24 24 24 42 42 43 6 6 6 45 45 46 2 2 2 2 2 2 3 6 7 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113.1918 111.6813 109.8549 110.9327 111.5757 111.6152 107.2177 107.1787 108.1031 108.8154 111.2236 111.6707 108.2894 107.9704 108.7605 104.6044 108.4684 110.1933 111.6157 110.2712 111.4541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 10 10 4 4 5 5 7 7 24 24 11 11 11 27 27 15 15 15 2 2 12 12 2 2 8 8 7 7 13 13 7 7 9 9 8 8 14 14 8 8 11 11 2 2 20 20 2 2 19 19 3 3 9 9 7 7 28 28 8 8 29 29 9 9 30 30 6 6 14 14 1 1 11 11 10 10 33 33 10 10 34 34 23 23 25 25 22 22 25 25 22 22 22 23 23 23 3 3 3 37 37 37 38 38 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 7 7 7 7 7 7 10 10 10 10 10 10 11 11 24 24 24 15 15 27 27 27 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 18 18 18 18 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 26 26 8 12 8 12 8 12 19 20 19 20 19 20 9 16 26 37 38 14 18 45 46 47 9 13 9 13 17 28 17 28 11 14 11 14 18 29 18 29 3 16 3 16 15 30 15 30 22 33 22 33 23 34 23 34 1 17 1 17 16 31 16 31 15 32 15 32 6 18 6 18 13 32 13 32 12 31 12 31 21 35 21 35 21 36 21 36 19 35 19 35 20 36 20 36 39 40 41 39 40 41 42 43 44 42 43 44 42 43 70.0911 170.1103 -74.8963 25.123 -4.6453 95.374 -133.2169 47.5218 -16.2559 164.4828 -71.9845 108.7542 64.8941 -119.1601 -153.9423 -30.4732 87.4449 -172.8337 8.8529 170.1249 50.8913 -71.3649 110.6188 -72.8605 0.0694 176.5901 -37.4018 140.2625 9.0625 -173.2732 -17.5226 167.0575 166.0801 -9.3398 -172.8423 5.5652 4.1346 -177.4579 -164.8491 19.6761 10.6326 -164.8422 7.435 -175.4509 -168.395 8.7191 -179.6199 2.0255 -0.3773 -178.7319 179.3915 -1.9419 0.151 178.8176 0.4512 179.6803 176.0042 -4.7667 -0.2301 176.0862 -177.8643 -1.548 3.2982 177.4122 -175.0325 -0.9186 -178.3223 0.0686 4.5031 -177.106 172.6853 -1.3661 -5.5565 -179.6079 172.6201 -3.6536 -6.6196 177.1067 0.7405 -179.4134 179.038 -1.116 -0.2811 179.8026 -178.9398 1.1439 -0.8633 179.2904 178.1626 -1.6837 0.6303 -179.4534 -178.3968 1.5195 -90.562 28.914 149.985 88.4419 -152.0821 -31.0111 -173.1177 -53.91 67.7963 65.3372 -175.4551 -53.7488 -59.2709 59.9368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 430.1872999999997 AuxInfo=1/0/N:26,25,27,24,22,23,18,19,20,13,17,12,14,21,15,10,9,16,8,11,1,7,4,5,6,3,2/E:(5,6)(8,9)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:47BrSOO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s7;s8;s2;s3s9;s7;s8;s9;s6s14;s1s11;s12s16;s13s15;s10;s10;;s19s21;s20s21;s3;s21;s24;s6;s12;s13;s14;s17;s18;s19;s20;s22;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.605400 0.000000 2.983095 5.310486 0.000000 5.809890 1.444511 6.203827 0.000000 6.868208 1.448079 6.089359 2.505438 0.000000 7.528191 6.701860 4.939751 7.962092 6.429051 0.000000 4.677781 1.730959 4.254308 2.522615 2.562563 5.593624 0.000000 4.982470 2.772347 3.693462 3.870424 3.065584 4.157280 1.437282 0.000000 4.274314 3.856367 2.437831 4.922437 4.312265 3.617993 2.495507 1.414938 0.000000 5.084406 1.720361 4.650166 2.613421 2.590067 6.878142 2.699597 3.371267 3.935822 0.000000 2.846370 4.232789 1.385797 5.062045 5.071339 4.783886 2.969130 2.534274 1.478411 3.943968 0.000000 4.029531 2.742183 4.432135 2.840469 3.810434 6.371252 1.436096 2.464775 3.085075 3.616432 3.079761 0.000000 6.378923 3.332055 4.831364 4.489633 2.980558 3.708376 2.436520 1.408027 2.446091 4.172453 3.815871 3.548201 0.000000 5.251995 5.043145 2.842936 6.207214 5.220161 2.317929 3.759323 2.428669 1.398072 5.079329 2.470091 4.386929 2.807914 0.000000 6.582244 5.351465 4.216079 6.589630 5.151562 1.378153 4.220919 2.785269 2.422297 5.629318 3.764108 5.052993 2.405212 1.405980 0.000000 1.917834 4.209067 2.337207 4.657928 5.323104 5.970851 2.955845 3.113529 2.520303 4.063506 1.351043 2.469756 4.497239 3.670762 4.886334 0.000000 2.834870 3.785319 3.722510 3.900043 4.949069 6.496240 2.453831 3.072456 3.073480 4.180991 2.499798 1.345215 4.349335 4.327179 5.291598 1.452879 0.000000 7.077994 4.648049 5.051728 5.866508 4.177104 2.474139 3.725199 2.434080 2.828503 5.252619 4.306005 4.735041 1.393338 2.450815 1.402147 5.238786 5.322461 0.000000 6.107358 2.705591 5.158314 3.744116 2.904302 6.894167 3.758723 4.049918 4.528971 1.399727 4.712673 4.878631 4.551425 5.404012 5.780106 5.127560 5.437981 5.404101 0.000000 4.024943 2.712418 4.192117 3.142692 3.882875 7.436032 3.206817 3.955331 4.156672 1.400927 3.645018 3.638649 5.054939 5.383069 6.223445 3.475834 3.782574 6.094474 2.422368 0.000000 5.428263 4.525850 4.844979 5.227184 5.185563 7.975836 5.190648 5.473284 5.391118 2.805525 4.929961 5.901941 6.344120 6.236714 7.009142 5.215647 5.942006 7.059812 2.426178 2.427017 0.000000 6.256117 4.004216 5.248854 4.920819 4.296307 7.458562 4.889701 5.064599 5.222153 2.423776 5.155627 5.885360 5.662632 5.976769 6.486664 5.624639 6.201982 6.344916 1.394562 2.798848 1.406014 0.000000 4.235907 4.007836 4.293712 4.479296 5.010919 7.958181 4.475211 4.984945 4.896548 2.423215 4.193302 4.900928 6.072168 5.952211 6.880671 4.164771 4.808691 6.939713 2.797218 1.394027 1.406381 2.429420 0.000000 4.009882 5.343244 1.469901 6.404978 5.945210 5.013993 4.679694 4.065964 2.998033 4.342820 2.415905 5.213970 5.022913 3.229135 4.376945 3.456675 4.763208 5.159222 4.459297 4.027361 3.952337 4.276485 3.816153 0.000000 6.146854 6.017003 5.561099 6.677391 6.636769 8.879915 6.619443 6.804633 6.538871 4.296658 5.950644 7.266486 7.672980 7.236889 8.058190 6.269644 7.154561 8.257836 3.794544 3.790356 1.491172 2.516003 2.509404 4.514155 0.000000 4.630999 6.838681 2.332202 7.861113 7.436506 5.706078 6.165421 5.510203 4.322327 5.737839 3.634518 6.589741 6.410301 4.257394 5.380867 4.556379 5.967206 6.362041 5.740349 5.279834 4.783369 5.289260 4.777938 1.515120 4.902640 0.000000 8.900878 7.452167 6.358114 8.717492 6.926620 1.448052 6.478615 5.077374 4.836267 7.787630 6.118973 7.341336 4.264406 3.657705 2.418999 7.262980 7.638315 2.874137 7.693027 8.516152 9.019057 8.334062 9.096531 6.348040 9.946961 7.042558 0.000000 4.861368 3.041999 5.523612 2.698773 4.010599 7.141574 2.127898 3.261610 4.078515 4.232735 4.169021 1.099048 4.070793 5.313562 5.821066 3.476222 2.148292 5.319647 5.513724 4.342669 6.690241 6.615763 5.672035 6.305249 8.088089 7.686810 7.988695 0.000000 7.070270 3.112216 5.788619 4.141533 2.430070 4.621671 2.639273 2.169975 3.436843 4.273488 4.700048 3.772706 1.096914 3.904707 3.403291 5.203954 4.819914 2.159447 4.637695 5.322276 6.695119 5.891074 6.442534 5.931318 8.088242 7.363324 4.942495 4.033752 0.000000 5.192638 5.952687 2.556521 7.080821 6.227371 2.504309 4.657145 3.426009 2.168747 5.792086 2.680149 5.119691 3.900484 1.092805 2.168738 3.905585 4.800123 3.434591 6.082395 5.902249 6.553633 6.456106 6.280220 3.014206 7.380585 3.690458 3.950750 6.094512 4.997343 0.000000 2.933678 4.691349 4.457582 4.547515 5.886547 7.321690 3.439681 4.093658 4.049522 5.137793 3.374694 2.116978 5.299273 5.203247 6.177779 2.171033 1.095691 6.240574 6.442102 4.607644 6.801771 7.170537 5.572638 5.624681 7.950659 6.698715 8.460297 2.486892 5.720815 5.574679 0.000000 8.159351 5.322817 6.105895 6.516765 4.597318 2.782491 4.585346 3.415020 3.914649 6.028504 5.391943 5.623360 2.149544 3.440426 2.177601 6.309029 6.312676 1.086290 6.050568 6.991980 7.865605 7.020186 7.844392 6.130269 9.054077 7.283081 2.598497 6.085254 2.476280 4.337240 7.204252 0.000000 7.010496 2.856393 5.836110 3.989983 2.482262 6.749754 4.008911 4.163933 4.837155 2.166997 5.317116 5.288809 4.315789 5.567724 5.672715 5.835447 6.029414 5.099956 1.097432 3.417504 3.419976 2.160728 3.894647 5.120929 4.675052 6.416383 7.359665 5.827897 4.232666 6.345906 7.060454 5.574150 0.000000 3.383634 2.878001 4.232968 2.930206 4.254209 7.713020 3.044136 4.005897 4.202819 2.173836 3.514627 3.028281 5.229457 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-52.3839 -45.6335 35.7800 -32.6600 18.4246 15.4249 -4499.5137 -4162.7876 -3969.8210 681.7670 124.0660 407.0281 197.7611 133.0737 320.7918 -1466.8479 -1433.4747 -1436.9710 93.3876 125.3572 228.1711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.1872999999997 AuxInfo=1/0/N:26,27,24,18,13,17,12,14,15,9,16,8,11,1,7,6,3;25,22,23,19,20,21,10,4,5,2/E:;(2,3)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47BrS3OO1O1ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s7;s8;s2;s3s9;s7;s8;s9;s6s14;s1s11;s12s16;s13s15;s10;s10;;s19s21;s20s21;s3;s21;s24;s6;s12;s13;s14;s17;s18;s19;s20;s22;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.867960 0.000000 2.941205 5.547754 0.000000 8.289018 1.721536 5.944408 0.000000 6.302848 1.683607 3.996749 2.850969 0.000000 7.573683 4.028158 4.831431 3.272774 3.949109 0.000000 5.095238 5.857797 4.575637 5.310116 5.209954 5.580872 0.000000 5.129996 4.807653 3.814626 4.229868 4.152927 4.230212 1.373604 0.000000 4.313953 4.654938 2.431234 4.409855 3.612435 3.674693 2.581833 1.480874 0.000000 8.887899 1.915134 6.244000 2.802171 2.781303 3.976158 7.409567 6.202473 5.751414 0.000000 2.891723 5.443439 1.376258 5.569357 4.060386 4.787207 3.222256 2.615646 1.462630 6.480050 0.000000 4.247370 6.822004 4.527531 6.489455 5.932210 6.571086 1.347297 2.443146 3.141117 8.362594 3.176569 0.000000 6.525206 4.324984 4.876714 3.300016 4.186459 3.714264 2.342174 1.433129 2.489205 5.684762 3.860890 3.646771 0.000000 5.274951 4.191215 2.743029 3.865590 3.304874 2.355808 3.787176 2.478056 1.410073 4.880233 2.442602 4.509963 2.808254 0.000000 6.636490 3.720209 4.121919 2.911471 3.434854 1.372445 4.217847 2.864127 2.470645 4.307447 3.758733 5.236120 2.430284 1.412032 0.000000 1.964347 6.554869 2.369760 6.689700 5.176840 6.135510 3.179981 3.186230 2.571767 7.753614 1.420646 2.542985 4.601316 3.780050 5.025264 0.000000 2.860006 7.134199 3.729853 7.069303 5.955176 6.827111 2.520406 3.131623 3.171949 8.539733 2.554530 1.417323 4.529873 4.545271 5.581809 1.412331 0.000000 7.183470 3.747049 5.028218 2.486841 3.852259 2.484186 3.655875 2.487689 2.883605 4.742841 4.327603 4.893039 1.393509 2.467733 1.436391 5.369165 5.584772 0.000000 8.551701 2.871900 5.864400 3.963851 2.976047 4.301529 7.910377 6.673502 5.927096 1.404380 6.392830 8.709660 6.410060 4.999427 4.744327 7.686315 8.660190 5.505821 0.000000 10.185859 2.878629 7.491656 3.178771 4.087493 4.417890 8.284979 7.076289 6.772968 1.407617 7.657096 9.350363 6.321585 5.813834 4.966166 8.950131 9.659133 5.235199 2.455978 0.000000 10.849179 4.739838 8.038526 5.343098 5.325143 5.369440 9.943373 8.644059 7.968233 2.824782 8.588998 10.864288 8.124380 6.829050 6.255060 9.948078 10.908337 6.970322 2.466924 2.467739 0.000000 9.615686 4.192369 6.866772 5.094492 4.371873 4.988199 9.190082 7.909255 7.088446 2.426245 7.529352 9.991114 7.603310 6.025074 5.715969 8.856952 9.897750 6.574779 1.413445 2.826914 1.419498 0.000000 11.086971 4.197089 8.293368 4.516131 5.188412 5.092053 9.514404 8.252027 7.807496 2.428225 8.624135 10.552710 7.531714 6.714878 5.903387 9.968630 10.779061 6.354135 2.826920 1.413633 1.420695 2.440323 0.000000 3.977949 4.643957 1.529061 5.424351 3.000699 4.736037 5.357029 4.448302 3.154610 5.163900 2.518292 5.502044 5.249776 3.101006 4.223104 3.558219 4.843613 5.179358 4.623194 6.498792 6.901377 5.640703 7.250127 0.000000 12.055621 6.258582 9.230794 6.808402 6.787673 6.533579 11.373152 10.051910 9.310264 4.343693 9.883409 12.277756 9.536406 8.108711 7.551723 11.255334 12.272181 8.333084 3.859599 3.859477 1.519148 2.555969 2.555483 8.100880 0.000000 4.909124 5.311380 2.454685 6.117546 3.831177 4.863040 6.666219 5.643905 4.244468 5.284423 3.709493 6.843884 6.306959 3.768956 4.764391 4.780299 6.136761 5.966975 4.412891 6.543011 6.399705 5.094203 7.011513 1.522324 7.396438 0.000000 8.976983 4.178740 6.256556 3.099323 4.658628 1.479974 6.460079 5.170534 4.919492 3.879580 6.141399 7.593518 4.290199 3.719168 2.453192 7.457132 8.028871 2.899680 4.516826 3.830290 5.013937 5.029549 4.431591 6.033692 6.116024 6.137371 0.000000 4.946795 7.689553 5.587622 7.289658 6.896899 7.535718 2.049488 3.356165 4.215122 9.306412 4.253780 1.098813 4.366033 5.559695 6.190609 3.466652 2.129759 5.694378 9.719914 10.251406 11.863846 11.020825 11.491194 6.565165 13.293619 7.922799 8.479641 0.000000 7.222728 4.881283 5.850103 3.733889 4.962833 4.631321 2.466798 2.147674 3.462213 6.358268 4.738826 3.805428 1.092523 3.899696 3.433283 5.271887 4.933276 2.167094 7.220190 6.875944 8.861898 8.429279 8.140413 6.230341 10.287823 7.351538 4.975568 4.278125 0.000000 5.176501 4.606688 2.377910 4.535082 3.545731 2.528904 4.715861 3.477324 2.171818 4.948913 2.637935 5.257893 3.898958 1.091339 2.149618 4.024861 5.034401 3.441848 4.769778 5.938505 6.550620 5.644943 6.658776 2.650988 7.724539 2.931835 3.998463 6.335522 4.990639 0.000000 2.844474 8.132020 4.500490 8.125167 6.915408 7.903199 3.421782 4.195745 4.250620 9.557516 3.486073 2.129527 5.568138 5.605631 6.671009 2.140519 1.095320 6.664183 9.634509 10.704814 11.920830 10.869605 11.824532 5.629315 13.276023 6.888191 9.118895 2.350942 5.883058 6.026005 0.000000 8.270640 3.942396 6.078696 2.352933 4.460610 2.782538 4.495351 3.466952 3.973365 4.784591 5.415860 5.793747 2.157863 3.460624 2.207368 6.445821 6.594475 1.089778 5.735775 4.982805 6.882494 6.707472 6.083256 6.129517 8.206865 6.828408 2.604748 6.500944 2.501449 4.345397 7.659913 0.000000 7.601746 2.950933 5.010023 4.227108 2.442435 4.428610 7.445470 6.259713 5.385394 2.159117 5.640027 8.110523 6.228169 4.598951 4.652610 6.879776 7.924163 5.499636 1.096176 3.435556 3.471366 2.202580 3.922491 3.664084 4.756509 3.493011 4.967410 9.138671 7.095142 4.289509 8.850761 5.926138 0.000000 10.586877 2.987112 7.976645 2.854501 4.468610 4.638562 8.153878 7.017292 6.941957 2.177203 7.961445 9.304188 6.089220 6.071778 5.061381 9.203982 9.768648 5.033567 3.444967 1.096048 3.463452 3.922753 2.188660 7.097295 4.742760 7.311180 3.829327 10.132325 6.488041 6.373415 10.822354 4.592736 4.329882 0.000000 9.607002 5.046932 6.921143 6.031590 4.932118 5.586271 9.737293 8.463288 7.494734 3.420682 7.756545 10.432767 8.304831 6.442426 6.326082 9.056407 10.197348 7.321692 2.175094 3.924013 2.178341 1.097116 3.435425 5.659317 2.757973 4.864326 5.802649 11.489766 9.193045 5.897329 11.123422 7.553733 2.539087 5.019797 0.000000 12.104341 5.053249 9.295477 5.146432 6.181894 5.752074 10.276994 9.027392 8.674364 3.422781 9.573335 11.374620 8.188294 7.560381 6.626327 10.921287 11.680126 6.967005 3.924036 2.174651 2.180391 3.435851 1.097122 8.304147 2.758211 8.061153 4.859778 12.282700 8.717635 7.549558 12.739980 6.546561 5.019519 2.516444 4.343662 0.000000 4.694703 3.552949 2.175279 4.339409 1.925723 4.059218 4.948326 3.918112 2.800554 4.220418 2.669176 5.339088 4.495692 2.615073 3.489523 3.856082 4.958270 4.335843 3.892313 5.550214 6.237154 5.064284 6.420143 1.108465 7.546066 2.207993 5.238640 6.401322 5.456378 2.441797 5.859928 5.225888 3.026689 6.076965 5.282536 7.458024 0.000000 3.669314 5.075248 2.099358 6.048510 3.395191 5.766246 5.674916 4.968481 3.826076 5.731190 2.946070 5.644126 5.873958 4.051318 5.165898 3.613693 4.858789 5.971969 5.167037 7.118223 7.528962 6.213028 7.901395 1.105774 8.727958 2.187238 7.014874 6.639562 6.767843 3.719932 5.500079 6.927203 4.124820 7.711271 6.178803 8.977304 1.812189 0.000000 12.685963 6.714824 9.935436 7.420468 7.295392 7.481021 12.088887 10.799203 10.081636 4.837723 10.604751 12.978933 10.293386 8.945986 8.418727 11.943990 12.961447 9.139476 4.354760 4.344860 2.176413 3.092309 3.076509 8.709166 1.107567 8.033261 7.060845 13.984088 11.010811 8.581287 13.946476 9.007222 5.215432 5.186516 3.206511 3.179470 8.153087 9.232514 0.000000 11.845246 6.751780 9.036040 7.344012 7.032597 6.644263 11.567341 10.229180 9.351574 4.865807 9.811471 12.394881 9.833304 8.121306 7.706195 11.180327 12.278774 8.641695 4.113639 4.620700 2.181886 2.717603 3.433505 7.932525 1.104161 7.045244 6.410163 13.442457 10.662508 7.599177 13.256510 8.618492 4.840961 5.576485 2.505495 3.758307 7.515746 8.572207 1.780409 0.000000 12.744072 6.754100 9.863609 7.055797 7.426233 6.682886 11.747970 10.414771 9.750275 4.866595 10.440414 12.721711 9.781573 8.494245 7.793740 11.836618 12.801461 8.506769 4.616619 4.118400 2.182511 3.427480 2.725194 8.831978 1.104333 8.154696 6.058550 13.718727 10.486531 8.163107 13.833430 8.258784 5.581322 4.830446 3.747061 2.521657 8.233782 9.532550 1.780101 1.787875 0.000000 5.723143 5.157199 3.419188 6.206699 3.778983 5.302714 7.402884 6.359458 5.048495 4.909191 4.598550 7.639345 6.904273 4.516608 5.324310 5.650132 6.976329 6.480758 3.852475 6.179185 5.814619 4.435281 6.547984 2.150673 6.761117 1.105573 6.416811 8.709152 7.918657 3.754145 7.721728 7.254784 2.879068 7.036911 4.093547 7.619906 2.569943 2.506857 7.290238 6.407060 7.613851 0.000000 4.602102 6.392653 2.654890 7.173117 4.866963 5.732262 7.177654 6.267934 4.823863 6.376502 4.026771 7.173001 7.077917 4.494692 5.615879 4.877575 6.285141 6.833290 5.450922 7.622952 7.336022 6.021776 8.031393 2.179952 8.225784 1.103725 7.062453 8.222604 8.121380 3.602573 6.907772 7.740702 4.525617 8.405680 5.659410 9.072300 3.122307 2.546755 8.852535 7.769878 8.994121 1.790634 0.000000 5.507292 5.241718 2.778296 5.809283 3.960824 4.056166 6.684209 5.537915 4.130031 5.016479 3.897698 7.004188 6.040899 3.332610 4.182549 5.125705 6.430395 5.512617 4.194643 6.143707 5.938530 4.752408 6.529604 2.185668 6.891274 1.103888 5.331558 8.100236 7.120681 2.344727 7.264001 6.308330 3.478435 6.907410 4.577149 7.526689 2.540596 3.111932 7.643496 6.515786 7.546958 1.787156 1.794568 0.000000 9.554933 4.702056 6.723183 3.889414 5.164420 2.053650 7.451968 6.130184 5.705709 3.938743 6.804874 8.532375 5.344373 4.395428 3.306617 8.171719 8.861310 3.962394 4.370744 3.728679 4.407969 4.572827 3.972432 6.388104 5.327380 6.234266 1.098706 9.455633 6.065681 4.427123 9.943244 3.699083 4.943689 3.913502 5.280649 4.332681 5.670372 7.392695 6.333366 5.560264 5.187994 6.416539 7.132165 5.344866 0.000000 9.112449 3.346041 6.443840 2.171724 4.157018 2.110695 6.365543 5.116363 5.021866 3.178534 6.263989 7.556578 4.120073 3.972115 2.673358 7.550677 8.066119 2.774619 4.100428 3.045443 4.698679 4.760476 3.898534 6.056622 5.940676 6.312856 1.107404 8.414508 4.699377 4.386628 9.160917 2.330637 4.628945 2.870404 5.667553 4.341298 5.126753 6.937374 6.775985 6.393084 5.935401 6.473052 7.320544 5.649609 1.824807 0.000000 9.415549 5.018441 6.834077 3.682524 5.527722 2.131579 6.483954 5.292894 5.245768 4.907534 6.562133 7.659392 4.285869 4.161325 2.841406 7.794465 8.221771 2.961581 5.615172 4.750956 6.013923 6.115601 5.342652 6.811496 7.039874 6.987121 1.106007 8.463794 4.827196 4.563214 9.298505 2.452909 6.048307 4.571445 6.884442 5.625960 6.046032 7.803671 7.997061 7.344281 6.867123 7.367033 7.856370 6.156638 1.808987 1.829083 0.000000 0.2683717 0.0777714 0.0671230 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= 304 304 306 307 307 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 21115 NPrTT= 106181 LenC2= 17822 LenP2D= 53900. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 319 RedAO= T EigKep= 4.83D-04 NBF= 319 NBsUse= 319 1.00D-06 EigRej= -1.00D+00 NBFU= 319 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= 298 298 298 298 298 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1538.67626777687 -1538.63512990686 0.041137870008 -1539.10644080077 -0.471310893902 -1539.19719014102 -0.090749340253 -1539.36088704822 -0.163696907206 -1539.37583619740 -0.014949149177 -1539.37772627995 -0.001890082553 -1539.37823207747 -0.000505797512 -1539.37825714305 -0.000025065585 -1539.37825959347 -0.000002450421 -1539.37826005876 -0.000000465290 -1539.37826012242 -0.000000063657 -1539.37826012928 -0.000000006858 -1539.37826013026 -0.000000000983 -1539.37826013044 -0.000000000178 -1539.37826013038 0.000000000058 -1539.37826013 16 1.526260729924e+03 -9.134576546819e+03 3.302336948916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 327755 IEndB= 327755 NGot= 402653184 MDV= 402444150 LenX= 402444150 LenY= 402341948 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. -1.47915191e-01 -1.46089911e+00 -1.72719316e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 8 8 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 0.002779567 0.013896140 -0.010991875 0.065591257 0.003486404 -0.090431872 0.009388473 -0.000084628 -0.001287060 -0.031776851 0.153561405 0.103049996 -0.057630830 -0.162672445 0.055365151 0.005621186 -0.002775639 -0.006086546 0.054376059 0.004355590 -0.011966142 -0.010332605 -0.000924897 0.011220265 0.000233116 0.011993472 0.000016244 -0.022690915 0.005278504 -0.060155191 -0.001746048 -0.009951963 -0.003678721 -0.021930029 -0.007516137 0.024992112 -0.005051754 0.003311438 0.009124824 0.000066106 -0.001031946 -0.000204431 0.004811412 0.005267655 -0.011344552 0.000896180 0.003764152 0.017765383 0.012277739 0.011482750 -0.008863336 0.000356464 -0.007922412 0.001723393 -0.003837620 -0.015639330 0.011986673 0.008562221 0.013778785 0.008848526 -0.002360354 -0.002519628 -0.006469041 -0.000552169 0.001224270 -0.002534133 0.000239697 0.002550687 0.001248975 0.002302704 0.001833391 -0.006568942 -0.004711471 0.002309879 -0.012928379 -0.000741435 -0.001407971 -0.008165629 0.008042296 -0.001193269 -0.011170745 0.004639666 0.001663120 -0.002209352 0.002303816 0.002268940 -0.001999159 0.000292069 -0.000869630 0.000012714 -0.001622442 0.000402907 0.003430499 -0.000408807 -0.004536969 0.002176273 0.001587981 0.001421458 0.001084110 -0.000885688 -0.000871356 0.000611911 -0.002359721 -0.003049928 -0.002305000 0.001258278 0.002833771 -0.001808079 -0.003462268 -0.002570794 -0.001039515 -0.002477414 -0.002341805 -0.001708236 0.002687268 0.002195644 -0.001235234 -0.001323736 -0.003624649 0.000102379 -0.002525837 0.002540755 -0.000702933 -0.005062464 -0.002991020 -0.004156611 -0.001876513 0.002995100 0.000977880 0.002064645 -0.003537181 0.001393805 -0.000399911 -0.007306504 0.003994412 -0.006340100 -0.006153786 0.002706150 0.001728781 -0.002922329 0.008179042 0.162672445 0.025664551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1539.49199311356 -1539.49202792782 -0.000034814257 -1539.49180062816 0.000227299657 -1539.49200714172 -0.000206513560 -1539.49202928126 -0.000022139542 -1539.49203023602 -0.000000954756 -1539.49203032620 -0.000000090184 -1539.49203033265 -0.000000006445 -1539.49203033308 -0.000000000436 -1539.49203033336 -0.000000000274 -1539.49203033336 -0.000000000005 -1539.49203033 11 1.524031017407e+03 -8.782157757224e+03 3.129205597730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 327755 IEndB= 327755 NGot= 402653184 MDV= 402444150 LenX= 402444150 LenY= 402341948 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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-0.17166 -0.00535 -0.02719 -0.05656 0.40066 -0.11724 -0.07722 0.09787 0.21500 0.06901 -0.33202 -0.12247 0.37833 0.13442 -0.02505 -0.22630 -0.25434 0.01564 0.38779 0.89541 -0.78540 -0.38481 0.87313 0.18652 -0.59937 -1.12661 0.18705 -0.15555 -0.10379 -0.24480 0.06677 -0.14871 -0.08767 0.03498 0.19355 0.27407 -0.17147 0.38127 0.26390 -0.05412 0.17616 -0.15791 -0.91102 -0.64946 -0.91809 -1.03149 1.14749 -0.03335 -0.20383 -0.05335 -0.01427 -0.00568 0.00534 -0.20288 0.04869 0.00724 -0.16497 -0.17895 -0.08161 0.19158 -0.26916 -0.02797 0.04384 0.08971 -0.21338 -0.12116 -0.18836 -0.02424 0.41125 0.00933 -0.00004 0.00881 -0.02246 0.01317 0.01373 -0.04168 0.00447 0.00893 0.08124 -0.12723 -0.10423 -0.06697 0.00875 -0.03553 -0.01203 -0.01894 0.00542 0.00968 0.00272 0.00964 -0.00819 -0.00316 0.00873 -0.00142 0.00253 0.02046 -0.00506 -0.00836 0.05134 -0.00482 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.21590 0.78319 1.27465 1.18197 1.18960 0.45632 0.39987 0.37374 0.02657 0.01819 0.01486 0.74124 1.22704 0.98159 1.00311 1.16120 0.74741 1.79425 1.79646 1.79684 0.21023 0.21008 0.20998 0.65511 0.68134 0.68911 0.36911 0.45003 0.44920 1.13231 0.85941 0.93970 0.91304 1.11615 1.25996 1.05480 0.31078 0.43393 0.26768 1.13284 0.85903 0.97252 1.00211 1.16799 0.95239 1.12749 0.52727 0.37884 0.49874 1.13279 0.85910 0.96474 1.01817 1.01482 1.16042 1.09662 0.43976 0.51893 0.46936 1.13233 0.85933 0.94812 0.89919 1.07836 1.15910 1.19028 0.25408 0.34233 0.37274 1.15971 0.83032 0.88684 0.73613 0.91010 0.87346 1.15108 -0.02679 0.20448 0.26046 1.17443 0.81381 0.76836 0.43367 0.86135 0.80984 0.88556 0.03944 0.16649 0.09445 1.17437 0.81378 0.75445 0.46174 0.85722 0.83451 0.90356 0.07602 0.06117 -0.21864 1.17449 0.81390 0.74692 0.63288 0.84953 0.83172 0.87516 0.09084 0.17821 0.01874 1.17447 0.81379 0.77540 0.32477 0.87878 0.85308 0.77751 -0.05162 0.00400 0.01999 1.17441 0.81411 0.76826 0.49961 0.85938 0.79190 0.93471 0.14992 0.19982 0.18845 1.17439 0.81394 0.75583 0.57370 0.84912 0.80625 0.95600 0.06717 0.15915 0.16359 1.17428 0.81392 0.74581 0.60315 0.85198 0.83135 0.95868 0.16593 0.12706 0.19155 1.17451 0.81387 0.78600 0.33211 0.81029 0.79403 0.90651 0.06073 0.05453 -0.05884 1.17454 0.81382 0.74232 0.78022 0.86802 0.79145 0.85849 0.10760 0.15462 0.05591 1.17441 0.81397 0.76033 0.50970 0.89546 0.82318 0.88529 0.14588 0.18150 -0.10076 1.17444 0.81389 0.76377 0.54173 0.86210 0.82312 0.90444 0.10620 0.20955 0.02370 1.17440 0.81402 0.75523 0.53049 0.88178 0.82951 0.89897 0.15750 0.22136 -0.06600 1.17439 0.81407 0.75392 0.52430 0.85020 0.81604 0.94481 0.02859 0.13605 0.18972 1.17445 0.81407 0.76039 0.38563 0.85127 0.81004 0.90314 -0.02354 0.04552 -0.16771 1.17440 0.81406 0.75223 0.54843 0.85839 0.82096 0.92867 0.09828 0.17289 0.21071 1.17440 0.81407 0.75224 0.54525 0.86929 0.83397 0.90498 0.21497 0.24671 0.02574 1.17451 0.81400 0.75262 0.67438 0.69952 0.90061 0.95263 0.08151 0.15541 0.10296 1.17420 0.81433 0.72365 0.73005 0.90803 0.92124 0.90177 0.20479 0.22945 0.19748 1.17422 0.81437 0.72743 0.67861 0.92440 0.92499 0.87241 0.19948 0.21728 0.12918 1.17436 0.81421 0.75002 0.71667 0.78358 0.90106 0.94854 0.11060 0.14765 0.20007 0.51474 0.24933 0.51018 0.21665 0.50896 0.20535 0.50915 0.25306 0.51149 0.20164 0.50691 0.22553 0.51157 0.22365 0.51575 0.25141 0.51569 0.24986 0.49719 0.15261 0.51535 0.25557 0.50647 0.25506 0.51001 0.26443 0.50999 0.26567 0.50599 0.27682 0.50835 0.25719 0.51007 0.26510 0.51245 0.24440 0.49657 0.20504 0.51201 0.27153 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 Br S O O 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 0.065133 0.826672 -0.287764 -0.619237 -0.674718 -0.235868 0.014222 -0.047395 0.281827 -0.212380 0.429837 -0.380569 -0.319146 -0.463718 0.326260 -0.346985 -0.088960 -0.222937 -0.197239 -0.232100 0.446751 -0.379012 -0.381625 -0.308152 -0.804991 -0.662372 -0.546754 0.235927 0.273177 0.285687 0.237791 0.286876 0.267564 0.264775 0.232846 0.234449 0.350206 0.229077 0.238463 0.225554 0.224341 0.217198 0.234460 0.224835 0.243145 0.298391 0.216464 0.00000 1.47310588e-02 -9.94810807e-01 -7.35280879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0374 -2.5286 -1.8689 3.1445 -153.0479 -165.1966 -169.1202 13.0898 14.7244 -3.9774 9.4070 -2.7417 -6.6653 13.0898 14.7244 -3.9774 -235.7373 -62.0443 29.7757 -90.2095 -12.9149 44.4281 -96.4153 0.3991 33.0421 6.5899 -11590.5355 -2422.5383 -3325.2355 -959.1290 -521.9275 -1310.6770 178.5494 -934.3581 214.5438 -2417.5482 -2470.5590 -947.9401 222.5365 -357.5406 -405.8065 0 -1539.4920303 8.165E-9 2.131E-5 6.9938935,-2.03839,-4.9555035,9.7319748,10.9472194,-2.957091 C01 [X(C20H20Br1N1O4S1)] 0.0147311 -0.9948108 -0.7352809 @ -0.000002915 -0.000001081 0.000007022 0.000032740 0.000063771 -0.000012888 -0.000032146 0.000023780 0.000007341 0.000024579 -0.000060114 0.000047818 -0.000045001 -0.000011865 -0.000005722 0.000003750 0.000005131 0.000010436 -0.000014315 0.000006673 -0.000004014 -0.000006089 0.000001693 0.000037207 -0.000021265 -0.000018606 -0.000023169 -0.000036347 -0.000019784 -0.000010376 0.000012773 0.000012612 0.000008602 0.000021564 0.000015952 -0.000028800 0.000000151 -0.000017339 -0.000010839 0.000018650 0.000023653 -0.000002504 -0.000018974 -0.000024120 0.000011219 -0.000007435 -0.000006189 -0.000011002 -0.000007763 -0.000006000 0.000030195 -0.000009837 -0.000008678 -0.000011958 -0.000015009 -0.000019913 -0.000050724 0.000062910 0.000020273 0.000029370 -0.000057404 -0.000046069 0.000075495 0.000052399 0.000035224 0.000004578 -0.000016355 -0.000003405 -0.000067043 0.000044807 -0.000014863 0.000021616 -0.000020592 0.000048092 -0.000011316 -0.000006279 0.000000794 0.000003433 0.000010161 0.000005005 0.000005365 -0.000002047 0.000000534 0.000001383 0.000003512 0.000000652 0.000002668 -0.000008683 -0.000000349 0.000000048 -0.000001475 0.000001736 -0.000002453 -0.000004329 0.000000994 -0.000005072 -0.000001333 0.000005679 0.000000181 -0.000004816 -0.000006875 -0.000003494 -0.000006525 0.000006010 -0.000004639 0.000001240 0.000009031 0.000004723 -0.000012123 0.000002729 -0.000008518 -0.000004204 0.000002995 -0.000006775 0.000024612 -0.000012852 0.000004801 0.000007624 -0.000014377 -0.000014213 0.000015923 -0.000015152 -0.000005605 0.000001613 0.000003945 0.000005342 -0.000001361 0.000005332 0.000002270 0.000001515 0.000003086 0.000001601 0.000000419 -0.000001478 -0.000007074 0.000022206 0.000001262 -0.000011826 0.000001475 0.000002468 -0.000002690 430.1872999999997 AuxInfo=1/0/N:26,27,24,18,13,17,12,14,15,9,16,8,11,1,7,6,3;25,22,23,19,20,21,10,4,5,2/E:;(2,3)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47BrS3OO1O1ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s7;s8;s2;s3s9;s7;s8;s9;s6s14;s1s11;s12s16;s13s15;s10;s10;;s19s21;s20s21;s3;s21;s24;s6;s12;s13;s14;s17;s18;s19;s20;s22;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000294790 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H20BrNO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 430.1872999999997 0 1 AuxInfo=1/0/N:26,27,24,18,13,17,12,14,15,9,16,8,11,1,7,6,3;25,22,23,19,20,21,10,4,5,2/E:;(2,3)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47BrS3OO1O1ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s7;s8;s2;s3s9;s7;s8;s9;s6s14;s1s11;s12s16;s13s15;s10;s10;;s19s21;s20s21;s3;s21;s24;s6;s12;s13;s14;s17;s18;s19;s20;s22;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16056.inp" -scrdir="/scratch/" chk=000294790-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 000294790 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 79 32 16 16 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 78.9183361 31.9720718 15.9949146 15.9949146 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 3 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000390 0.000070 0.109546 0.025147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.525905e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2589.4290562243 319 735 319 101 101 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 47 47 47 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 0 430.1872999999997 AuxInfo=1/0/N:26,27,24,18,13,17,12,14,15,9,16,8,11,1,7,6,3;25,22,23,19,20,21,10,4,5,2/E:;(2,3)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47BrS3OO1O1ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s7;s8;s2;s3s9;s7;s8;s9;s6s14;s1s11;s12s16;s13s15;s10;s10;;s19s21;s20s21;s3;s21;s24;s6;s12;s13;s14;s17;s18;s19;s20;s22;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.867961 0.000000 2.941205 5.547755 0.000000 8.289018 1.721536 5.944408 0.000000 6.302848 1.683607 3.996750 2.850969 0.000000 7.573683 4.028158 4.831431 3.272774 3.949108 0.000000 5.095238 5.857798 4.575637 5.310117 5.209954 5.580872 0.000000 5.129996 4.807654 3.814627 4.229868 4.152927 4.230211 1.373603 0.000000 4.313953 4.654939 2.431234 4.409856 3.612435 3.674693 2.581833 1.480875 0.000000 8.887900 1.915135 6.244001 2.802172 2.781303 3.976158 7.409567 6.202473 5.751415 0.000000 2.891724 5.443439 1.376258 5.569357 4.060386 4.787206 3.222255 2.615647 1.462630 6.480051 0.000000 4.247371 6.822005 4.527532 6.489455 5.932210 6.571086 1.347297 2.443146 3.141117 8.362595 3.176569 0.000000 6.525206 4.324984 4.876714 3.300016 4.186459 3.714264 2.342174 1.433129 2.489205 5.684763 3.860890 3.646771 0.000000 5.274952 4.191215 2.743030 3.865590 3.304874 2.355808 3.787176 2.478056 1.410073 4.880233 2.442602 4.509964 2.808254 0.000000 6.636491 3.720209 4.121919 2.911471 3.434853 1.372444 4.217847 2.864127 2.470645 4.307447 3.758733 5.236121 2.430284 1.412032 0.000000 1.964347 6.554870 2.369760 6.689700 5.176840 6.135510 3.179980 3.186230 2.571767 7.753615 1.420647 2.542985 4.601315 3.780050 5.025264 0.000000 2.860006 7.134200 3.729853 7.069303 5.955177 6.827111 2.520406 3.131624 3.171949 8.539734 2.554530 1.417324 4.529873 4.545272 5.581810 1.412331 0.000000 7.183470 3.747049 5.028218 2.486841 3.852259 2.484186 3.655875 2.487688 2.883605 4.742842 4.327603 4.893039 1.393509 2.467733 1.436391 5.369165 5.584772 0.000000 8.551700 2.871899 5.864400 3.963851 2.976046 4.301528 7.910377 6.673502 5.927096 1.404380 6.392829 8.709660 6.410060 4.999427 4.744327 7.686315 8.660190 5.505821 0.000000 10.185859 2.878629 7.491657 3.178771 4.087492 4.417890 8.284979 7.076289 6.772969 1.407616 7.657096 9.350362 6.321585 5.813833 4.966165 8.950132 9.659134 5.235199 2.455978 0.000000 10.849180 4.739839 8.038527 5.343098 5.325144 5.369440 9.943373 8.644060 7.968234 2.824782 8.588998 10.864288 8.124381 6.829050 6.255060 9.948079 10.908338 6.970322 2.466925 2.467739 0.000000 9.615686 4.192369 6.866772 5.094493 4.371872 4.988199 9.190082 7.909256 7.088446 2.426245 7.529351 9.991113 7.603310 6.025073 5.715969 8.856952 9.897750 6.574779 1.413445 2.826914 1.419499 0.000000 11.086971 4.197089 8.293369 4.516132 5.188412 5.092053 9.514404 8.252028 7.807497 2.428224 8.624136 10.552710 7.531715 6.714878 5.903387 9.968630 10.779061 6.354136 2.826921 1.413633 1.420695 2.440324 0.000000 3.977948 4.643957 1.529061 5.424352 3.000700 4.736038 5.357028 4.448302 3.154610 5.163901 2.518292 5.502044 5.249777 3.101007 4.223104 3.558219 4.843613 5.179359 4.623194 6.498792 6.901378 5.640703 7.250128 0.000000 12.055622 6.258582 9.230795 6.808403 6.787673 6.533580 11.373152 10.051910 9.310264 4.343693 9.883409 12.277756 9.536406 8.108711 7.551723 11.255334 12.272181 8.333085 3.859600 3.859478 1.519148 2.555969 2.555483 8.100881 0.000000 4.909124 5.311380 2.454685 6.117546 3.831177 4.863039 6.666219 5.643906 4.244468 5.284424 3.709493 6.843884 6.306959 3.768956 4.764391 4.780299 6.136761 5.966975 4.412890 6.543011 6.399705 5.094202 7.011513 1.522325 7.396438 0.000000 8.976983 4.178741 6.256556 3.099324 4.658628 1.479974 6.460079 5.170533 4.919492 3.879580 6.141398 7.593518 4.290199 3.719167 2.453192 7.457132 8.028871 2.899680 4.516826 3.830291 5.013938 5.029550 4.431592 6.033693 6.116025 6.137371 0.000000 4.946794 7.689553 5.587622 7.289658 6.896899 7.535717 2.049488 3.356165 4.215122 9.306413 4.253779 1.098813 4.366033 5.559696 6.190609 3.466651 2.129758 5.694377 9.719913 10.251407 11.863846 11.020825 11.491194 6.565164 13.293619 7.922799 8.479641 0.000000 7.222728 4.881283 5.850103 3.733889 4.962832 4.631321 2.466798 2.147673 3.462213 6.358269 4.738826 3.805427 1.092523 3.899696 3.433283 5.271886 4.933276 2.167094 7.220190 6.875944 8.861899 8.429279 8.140414 6.230341 10.287823 7.351538 4.975569 4.278125 0.000000 5.176501 4.606689 2.377910 4.535083 3.545732 2.528904 4.715861 3.477324 2.171818 4.948914 2.637934 5.257893 3.898958 1.091338 2.149619 4.024861 5.034401 3.441848 4.769778 5.938505 6.550621 5.644943 6.658776 2.650989 7.724539 2.931835 3.998463 6.335522 4.990638 0.000000 2.844474 8.132021 4.500490 8.125167 6.915408 7.903199 3.421782 4.195745 4.250620 9.557517 3.486073 2.129527 5.568138 5.605631 6.671009 2.140519 1.095320 6.664183 9.634509 10.704815 11.920831 10.869604 11.824532 5.629314 13.276023 6.888191 9.118895 2.350942 5.883058 6.026005 0.000000 8.270640 3.942396 6.078697 2.352933 4.460609 2.782538 4.495351 3.466952 3.973366 4.784591 5.415860 5.793747 2.157864 3.460625 2.207368 6.445822 6.594476 1.089779 5.735775 4.982804 6.882494 6.707472 6.083256 6.129517 8.206865 6.828408 2.604748 6.500944 2.501450 4.345398 7.659913 0.000000 7.601746 2.950933 5.010024 4.227108 2.442435 4.428610 7.445470 6.259713 5.385394 2.159117 5.640027 8.110522 6.228169 4.598951 4.652610 6.879776 7.924163 5.499636 1.096176 3.435556 3.471367 2.202580 3.922491 3.664084 4.756509 3.493011 4.967410 9.138671 7.095142 4.289509 8.850761 5.926137 0.000000 10.586877 2.987112 7.976645 2.854501 4.468609 4.638562 8.153879 7.017292 6.941957 2.177202 7.961445 9.304188 6.089220 6.071778 5.061380 9.203982 9.768649 5.033568 3.444966 1.096047 3.463452 3.922753 2.188660 7.097295 4.742760 7.311180 3.829327 10.132326 6.488041 6.373415 10.822354 4.592735 4.329882 0.000000 9.607003 5.046932 6.921143 6.031590 4.932118 5.586271 9.737293 8.463289 7.494734 3.420682 7.756545 10.432767 8.304831 6.442425 6.326082 9.056407 10.197348 7.321692 2.175094 3.924014 2.178341 1.097116 3.435425 5.659318 2.757973 4.864326 5.802649 11.489766 9.193045 5.897329 11.123422 7.553733 2.539087 5.019797 0.000000 12.104341 5.053249 9.295478 5.146432 6.181894 5.752075 10.276994 9.027392 8.674365 3.422781 9.573335 11.374620 8.188294 7.560381 6.626327 10.921287 11.680127 6.967006 3.924037 2.174651 2.180391 3.435851 1.097122 8.304148 2.758211 8.061153 4.859779 12.282701 8.717636 7.549558 12.739981 6.546560 5.019519 2.516444 4.343662 0.000000 4.694703 3.552950 2.175280 4.339409 1.925723 4.059218 4.948325 3.918112 2.800554 4.220419 2.669175 5.339087 4.495692 2.615073 3.489523 3.856082 4.958270 4.335844 3.892313 5.550215 6.237155 5.064285 6.420144 1.108465 7.546067 2.207994 5.238640 6.401321 5.456378 2.441798 5.859927 5.225888 3.026689 6.076965 5.282536 7.458025 0.000000 3.669314 5.075248 2.099358 6.048510 3.395191 5.766245 5.674915 4.968481 3.826075 5.731191 2.946069 5.644126 5.873958 4.051317 5.165898 3.613693 4.858788 5.971969 5.167037 7.118223 7.528963 6.213028 7.901395 1.105774 8.727958 2.187239 7.014874 6.639562 6.767843 3.719932 5.500079 6.927203 4.124820 7.711270 6.178804 8.977304 1.812189 0.000000 12.685964 6.714824 9.935436 7.420468 7.295393 7.481021 12.088887 10.799203 10.081636 4.837723 10.604751 12.978934 10.293386 8.945985 8.418727 11.943990 12.961447 9.139477 4.354761 4.344861 2.176412 3.092309 3.076509 8.709166 1.107566 8.033261 7.060846 13.984088 11.010812 8.581288 13.946476 9.007222 5.215433 5.186516 3.206512 3.179470 8.153087 9.232514 0.000000 11.845246 6.751780 9.036041 7.344012 7.032597 6.644264 11.567341 10.229180 9.351574 4.865806 9.811471 12.394881 9.833304 8.121305 7.706194 11.180328 12.278774 8.641695 4.113639 4.620700 2.181886 2.717603 3.433505 7.932526 1.104160 7.045244 6.410164 13.442457 10.662509 7.599177 13.256510 8.618492 4.840961 5.576485 2.505495 3.758307 7.515746 8.572207 1.780408 0.000000 12.744072 6.754100 9.863609 7.055798 7.426233 6.682886 11.747970 10.414771 9.750275 4.866594 10.440414 12.721711 9.781573 8.494244 7.793740 11.836618 12.801462 8.506769 4.616620 4.118400 2.182510 3.427480 2.725194 8.831978 1.104332 8.154696 6.058551 13.718727 10.486531 8.163107 13.833430 8.258784 5.581322 4.830446 3.747060 2.521657 8.233783 9.532550 1.780101 1.787875 0.000000 5.723143 5.157199 3.419188 6.206699 3.778983 5.302714 7.402883 6.359458 5.048495 4.909191 4.598550 7.639345 6.904272 4.516607 5.324309 5.650132 6.976329 6.480758 3.852474 6.179185 5.814619 4.435280 6.547984 2.150673 6.761117 1.105573 6.416810 8.709152 7.918657 3.754145 7.721728 7.254784 2.879068 7.036910 4.093546 7.619906 2.569943 2.506857 7.290238 6.407060 7.613850 0.000000 4.602102 6.392653 2.654890 7.173117 4.866963 5.732262 7.177653 6.267933 4.823862 6.376502 4.026771 7.173001 7.077916 4.494692 5.615879 4.877575 6.285140 6.833289 5.450922 7.622952 7.336023 6.021776 8.031393 2.179952 8.225784 1.103725 7.062453 8.222604 8.121379 3.602573 6.907772 7.740701 4.525617 8.405679 5.659410 9.072300 3.122307 2.546755 8.852535 7.769878 8.994121 1.790634 0.000000 5.507293 5.241718 2.778296 5.809283 3.960824 4.056166 6.684209 5.537915 4.130031 5.016478 3.897698 7.004188 6.040899 3.332610 4.182549 5.125705 6.430395 5.512617 4.194642 6.143707 5.938530 4.752407 6.529604 2.185668 6.891274 1.103887 5.331557 8.100236 7.120681 2.344728 7.264001 6.308330 3.478434 6.907409 4.577149 7.526689 2.540596 3.111931 7.643496 6.515786 7.546958 1.787155 1.794568 0.000000 9.554933 4.702056 6.723183 3.889414 5.164419 2.053649 7.451968 6.130184 5.705708 3.938743 6.804874 8.532375 5.344373 4.395427 3.306617 8.171719 8.861309 3.962394 4.370744 3.728679 4.407969 4.572827 3.972432 6.388104 5.327380 6.234265 1.098706 9.455633 6.065681 4.427123 9.943244 3.699083 4.943688 3.913502 5.280649 4.332682 5.670372 7.392694 6.333366 5.560264 5.187994 6.416538 7.132164 5.344865 0.000000 9.112449 3.346041 6.443841 2.171724 4.157018 2.110695 6.365543 5.116363 5.021867 3.178534 6.263989 7.556578 4.120073 3.972115 2.673358 7.550678 8.066119 2.774620 4.100429 3.045443 4.698680 4.760477 3.898534 6.056622 5.940677 6.312856 1.107405 8.414508 4.699377 4.386629 9.160917 2.330636 4.628945 2.870404 5.667553 4.341298 5.126753 6.937374 6.775985 6.393085 5.935401 6.473052 7.320544 5.649610 1.824807 0.000000 9.415549 5.018441 6.834077 3.682523 5.527721 2.131579 6.483953 5.292894 5.245767 4.907534 6.562132 7.659392 4.285868 4.161325 2.841406 7.794465 8.221771 2.961580 5.615172 4.750956 6.013924 6.115602 5.342652 6.811496 7.039875 6.987120 1.106006 8.463793 4.827195 4.563214 9.298504 2.452909 6.048307 4.571445 6.884442 5.625960 6.046032 7.803671 7.997061 7.344281 6.867124 7.367033 7.856370 6.156638 1.808988 1.829084 0.000000 C20H20BrNO4S 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 0 430.1872999999997 AuxInfo=1/0/N:26,27,24,18,13,17,12,14,15,9,16,8,11,1,7,6,3;25,22,23,19,20,21,10,4,5,2/E:;(2,3)(4,5)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:47BrS3OO1O1ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s7;s8;s2;s3s9;s7;s8;s9;s6s14;s1s11;s12s16;s13s15;s10;s10;;s19s21;s20s21;s3;s21;s24;s6;s12;s13;s14;s17;s18;s19;s20;s22;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2683717 0.0777714 0.0671230 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= 21115 NPrTT= 106181 LenC2= 17822 LenP2D= 53900. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 319 RedAO= T EigKep= 4.83D-04 NBF= 319 NBsUse= 319 1.00D-06 EigRej= -1.00D+00 NBFU= 319 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= 299 299 299 299 299 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1538.82516820398 -1538.61543415126 0.209734052713 -1532.01947113612 6.595963015145 -1538.81244612616 -6.792974990043 -1531.41347227815 7.398973848016 -1538.88602337411 -7.472551095967 -1539.31615362926 -0.430130255148 -1539.43998209951 -0.123828470247 -1539.45862510915 -0.018643009644 -1539.47610455145 -0.017479442296 -1539.48283726737 -0.006732715922 -1539.48671558010 -0.003878312731 -1539.49095165850 -0.004236078405 -1539.49183679246 -0.000885133955 -1539.49191471079 -0.000077918328 -1539.49194786969 -0.000033158900 -1539.49195364878 -0.000005779095 -1539.49195520946 -0.000001560677 -1539.49195563277 -0.000000423306 -1539.49195565735 -0.000000024587 -1539.49195566037 -0.000000003018 -1539.49195566096 -0.000000000593 -1539.49195566103 -0.000000000068 -1539.49195566108 -0.000000000052 -1539.49195566 24 1.524031600717e+03 -8.782159058964e+03 3.129206446361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 328279 IEndB= 328279 NGot= 402653184 MDV= 402443626 LenX= 402443626 LenY= 402341424 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. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652391 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= 740000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 3.24D+04 1.71D+02. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.44D+04 2.87D+01. 141 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 1.06D+02 9.00D-01. 141 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 5.90D-02 1.57D-02. 115 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 1.24D-05 3.48D-04. 18 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 1.13D-09 2.00D-06. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 9.58D-14 2.98D-08. 1 vectors produced by pass 7 Test12= 2.20D-14 1.00D-09 XBig12= 3.48D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 701 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 382.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 641.487 8.144 321.387 -12.196 -6.595 184.761 3067.637 -56.793 801.606 350.668 -15.560 510.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12475.800S 2018-04-17T15:37:38.000+02:00 -88.18869 -18.82012 -18.80469 -18.72186 -18.71537 -14.02460 -10.01678 -9.99959 -9.99646 -9.98004 -9.96765 -9.96196 -9.95322 -9.94943 -9.94839 -9.93948 -9.92607 -9.92356 -9.92116 -9.92088 -9.91213 -9.90861 -9.90768 -9.90737 -9.89621 -9.89351 -7.78244 -5.80337 -5.80175 -5.79507 -0.99740 -0.98541 -0.88303 -0.88203 -0.80570 -0.80062 -0.79749 -0.78219 -0.74040 -0.72692 -0.70673 -0.70575 -0.69750 -0.67786 -0.66100 -0.64208 -0.63176 -0.60567 -0.58132 -0.57469 -0.56131 -0.55141 -0.54440 -0.52436 -0.51532 -0.48995 -0.47771 -0.46037 -0.45659 -0.44800 -0.44019 -0.42499 -0.42347 -0.41755 -0.40919 -0.40278 -0.39468 -0.39172 -0.38874 -0.37729 -0.37679 -0.37651 -0.37500 -0.36924 -0.36595 -0.35673 -0.35062 -0.34837 -0.34366 -0.33997 -0.33631 -0.33390 -0.32182 -0.31257 -0.30796 -0.30615 -0.30061 -0.29690 -0.28876 -0.27394 -0.26394 -0.25190 -0.24412 -0.22965 -0.22272 -0.22142 -0.21785 -0.19923 -0.19623 -0.19279 -0.16576 -0.14956 -0.11781 -0.07020 -0.05040 -0.04782 -0.04153 -0.01210 0.00133 0.01663 0.02160 0.02252 0.03316 0.03499 0.04315 0.04653 0.05634 0.07922 0.08729 0.09289 0.09487 0.10498 0.10661 0.11342 0.11535 0.12188 0.12694 0.13593 0.14159 0.14425 0.14650 0.15339 0.15499 0.15869 0.16436 0.16584 0.17104 0.17231 0.17627 0.18004 0.18292 0.19154 0.19374 0.19938 0.20300 0.20952 0.21162 0.21821 0.21973 0.22820 0.23765 0.24181 0.24339 0.24983 0.25870 0.26364 0.26837 0.27657 0.27966 0.28356 0.28598 0.29343 0.29867 0.30325 0.30660 0.31366 0.32340 0.32591 0.33251 0.34048 0.34338 0.34466 0.34655 0.34887 0.35069 0.35794 0.36084 0.36684 0.36973 0.37124 0.37529 0.37876 0.38135 0.38748 0.39007 0.39655 0.40168 0.40502 0.40760 0.41493 0.41645 0.42204 0.42920 0.43241 0.43818 0.44910 0.45218 0.46276 0.46724 0.46870 0.47740 0.48158 0.48463 0.49010 0.50472 0.50815 0.52183 0.53590 0.54265 0.54893 0.56172 0.56767 0.57072 0.58106 0.60320 0.61563 0.61913 0.62256 0.63064 0.63611 0.64112 0.66836 0.67055 0.67974 0.69633 0.71166 0.73728 0.74161 0.75560 0.76135 0.78989 0.79673 0.81550 0.82608 0.83520 0.84161 0.85256 0.86262 0.87426 0.88571 0.88657 0.89977 0.90078 0.91477 0.92811 0.94189 0.94755 0.95075 0.96590 0.97142 0.97187 0.98795 0.99392 1.00322 1.01396 1.02604 1.03168 1.04550 1.05564 1.07398 1.08418 1.09000 1.09955 1.10536 1.11045 1.11905 1.13397 1.15200 1.15770 1.18036 1.18669 1.20274 1.21798 1.23290 1.26523 1.28221 1.29675 1.30806 1.33283 1.38168 1.41253 1.45752 1.47500 1.50167 1.51323 1.64157 1.76611 1.80801 5.08080 5.11733 5.13986 7.37600 7.58273 22.25162 22.29707 22.43222 22.50676 22.52160 22.52693 22.53610 22.54326 22.57172 22.57857 22.61359 22.61485 22.63274 22.64500 22.65854 22.69701 22.69796 22.71446 22.75620 22.78781 31.52318 41.42338 41.50356 41.54763 41.55004 191.61560 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 Br S O O 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 0.065207 0.826485 -0.287751 -0.619252 -0.674755 -0.236047 0.014284 -0.047514 0.281929 -0.212091 0.429818 -0.380583 -0.319093 -0.463786 0.326737 -0.347048 -0.088961 -0.223206 -0.196923 -0.232142 0.446756 -0.379208 -0.381686 -0.308144 -0.804928 -0.662462 -0.546610 0.235931 0.273193 0.285669 0.237792 0.286913 0.267358 0.264776 0.232905 0.234460 0.350173 0.229058 0.238436 0.225547 0.224323 0.217223 0.234483 0.224856 0.243107 0.298327 0.216444 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 Br S O O O O N C C C C C C C C C C C C C C C C C C C C 0.065207 0.826485 -0.287751 -0.619252 -0.674755 -0.236047 0.014284 -0.047514 0.281929 -0.212091 0.429818 -0.144652 -0.045900 -0.178116 0.326737 -0.347048 0.148831 0.063707 0.070435 0.032634 0.446756 -0.146303 -0.147226 0.271087 -0.116621 0.014099 0.211268 0.00000 -3.55533280e-01 -1.43107377e-01 1.17620727e+00 6.41486538e+02 8.14358441e+00 3.21386677e+02 -1.21959976e+01 -6.59505749e+00 1.84760963e+02 -35.5656 -8.7978 -2.1386 -0.0014 -0.0011 -0.0011 3.4313 5.0973 13.1221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.5331 -1.8000 12.9013 16.8860 33.3578 35.1477 36.7942 59.3159 79.1518 85.8009 92.1966 100.0778 121.0247 131.6851 142.6936 154.3690 167.0846 173.5074 196.3252 203.6871 225.7660 227.7191 250.9750 264.5892 269.5856 276.2648 293.7439 310.9936 330.3072 349.2745 365.3263 366.2437 397.1713 403.3373 407.2305 429.2085 446.9838 484.2009 502.9548 511.1867 524.4170 556.3730 572.5204 602.3878 616.2616 624.2143 637.5356 680.7854 695.9601 716.6929 739.6295 747.4375 755.0395 773.2947 777.0979 800.5934 815.3364 818.2080 827.6920 849.6962 850.8972 891.6440 905.8436 950.4436 953.1373 954.9307 976.5622 982.1181 984.8442 991.7216 998.3001 1032.0698 1046.3390 1046.9386 1048.3562 1101.3591 1107.2542 1119.6348 1123.2035 1134.9743 1166.0424 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