Gaussian 09 GINC-KIMIK2070 CBGUSER 000191095 EM64L-G09RevD.01 23-Oct-2017 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 448.02019999999976 0 1 AuxInfo=1/0/N:9,10,25,23,24,21,22,19,16,11,17,14,20,15,18,7,13,8,12,6,1,2,4,5,3/E:(1,2)(4,5)(6,7)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,19.3,23.1/rA:45BrBrOO1OCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s5s15;s5s16;s18;s19;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3297.inp" -scrdir="/scratch/" chk=000191095.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 000191095 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 79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 13 13 12 14 12 17 18 7 8 9 10 8 11 26 12 27 28 29 30 31 32 33 13 34 15 35 36 16 17 18 37 38 19 20 39 40 21 22 23 41 24 42 25 43 25 44 45 1.8908 1.8918 1.3812 1.4622 1.2095 1.3977 1.4117 1.5326 1.5478 1.5062 1.5081 1.5299 1.479 1.108 1.4821 1.1019 1.1035 1.0973 1.0982 1.0977 1.0969 1.1005 1.3336 1.0978 1.4826 1.1081 1.1089 1.4475 1.3729 1.3695 1.0729 1.0662 1.4786 1.5072 1.1176 1.1154 1.4036 1.4019 1.3964 1.0893 1.3984 1.0878 1.3993 1.0891 1.3977 1.0889 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 28 28 29 6 6 6 31 31 32 7 7 13 3 3 4 1 1 2 3 3 3 15 15 35 14 14 16 15 15 18 5 5 15 5 5 16 18 18 18 20 20 39 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 18 9 10 9 10 10 11 26 11 26 26 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 34 34 4 8 8 2 11 11 15 35 36 35 36 36 16 17 17 18 37 37 15 38 38 16 19 19 20 39 40 39 40 40 21 22 22 23 41 41 24 42 42 25 43 43 25 44 44 24 45 45 117.802 105.9037 117.6582 119.3883 119.4082 116.9121 113.6925 121.9778 116.8123 119.64 116.9159 111.984 120.7083 117.2998 118.6438 118.7099 112.41 112.7252 111.683 110.8799 106.6496 106.9134 107.6992 111.3046 113.1088 110.6277 107.2918 107.5043 106.7213 122.7346 115.6185 121.6376 121.7905 108.1551 130.0368 114.0071 122.6539 123.339 109.2332 101.7596 109.565 112.606 112.556 110.5551 125.1294 127.9213 106.9458 106.7492 125.4854 127.7586 110.2683 113.7828 135.9445 110.1318 113.4844 136.3766 112.5763 109.9074 109.0397 109.2726 111.0608 104.6879 120.1021 120.0775 119.8122 119.9725 119.9209 120.1043 119.9177 120.3781 119.7041 120.2202 119.8277 119.952 120.2613 119.7564 119.9823 119.816 120.054 120.1299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 18 18 17 17 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 26 26 6 6 8 8 26 26 6 6 7 7 27 27 7 7 34 34 3 3 35 35 36 36 14 14 17 17 14 14 16 16 15 15 37 37 5 5 5 16 16 16 18 18 39 39 40 40 19 19 22 22 19 19 21 21 20 20 41 41 20 20 42 42 21 21 43 43 22 22 44 44 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 12 12 14 14 14 17 17 18 18 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 8 15 35 36 15 38 16 19 11 26 11 26 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 13 34 13 34 13 34 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 37 18 37 5 38 5 38 5 19 5 19 20 39 40 20 39 40 21 22 21 22 21 22 23 41 23 41 24 42 24 42 25 43 25 43 25 44 25 44 24 45 24 45 23 45 23 45 4.8509 -176.5323 96.185 -144.5748 -27.5359 -0.3604 -179.7229 0.3525 -178.8333 -141.8662 2.2314 2.8039 146.9015 0.7244 144.3871 -142.7312 0.9315 -38.2789 -158.3328 81.5457 30.5434 -89.5105 150.3681 175.1048 55.0509 -65.0706 155.6647 34.782 -84.8794 87.1501 -33.7327 -153.3941 -58.346 -179.2288 61.1098 136.9088 -5.6943 -3.6161 -146.2192 77.665 -103.4332 149.7108 -31.3873 -67.9745 110.9274 137.7042 -43.8314 -152.3942 26.0702 -7.5767 170.8877 179.0573 -0.8548 0.2203 -179.6918 -143.5017 37.2713 104.2212 -75.0059 -21.5663 159.2066 -179.375 1.5143 -0.0124 -179.1231 179.5749 -1.2641 0.2357 179.3967 -0.213 178.7045 178.871 -2.2115 -139.2611 -17.2055 97.015 41.8471 163.9027 -81.8768 56.159 -124.8836 -66.2549 112.7025 178.7538 -2.2888 178.9528 -1.5999 -0.0074 179.4399 -178.8337 1.2864 0.1268 -179.7532 -0.131 179.7536 -179.5773 0.3073 -0.1086 179.9881 179.7722 -0.1311 0.1495 -179.9731 -179.735 0.1424 -0.0294 -179.9067 179.8737 -0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88965 LenC2= 14437 LenP2D= 43984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 292 RedAO= T EigKep= 9.79D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00085 0.00184 0.00477 0.00612 0.00672 0.00834 0.01207 0.01443 0.01594 0.01787 0.01834 0.01856 0.01928 0.01985 0.02074 0.02093 0.02105 0.02109 0.02114 0.02122 0.02129 0.02178 0.02216 0.02315 0.02509 0.02768 0.02949 0.02966 0.03498 0.03970 0.04010 0.04492 0.04916 0.05091 0.05568 0.05675 0.05855 0.05929 0.06639 0.06993 0.07220 0.08911 0.09997 0.10085 0.11548 0.11842 0.13507 0.13962 0.14718 0.15697 0.15872 0.15991 0.15998 0.16000 0.16004 0.16006 0.16009 0.16015 0.16066 0.16100 0.16223 0.16324 0.16972 0.17695 0.18742 0.19087 0.19242 0.21168 0.21946 0.22058 0.22402 0.23122 0.23193 0.23437 0.23563 0.23876 0.24741 0.24943 0.25117 0.25334 0.26026 0.26737 0.27634 0.28164 0.29387 0.30404 0.31519 0.31607 0.31826 0.32137 0.32269 0.32762 0.32880 0.33172 0.33376 0.33647 0.33650 0.33879 0.33960 0.33978 0.34047 0.34086 0.34683 0.34800 0.34917 0.34926 0.34967 0.35056 0.35173 0.35329 0.36676 0.37116 0.37388 0.38011 0.38922 0.41667 0.41942 0.42062 0.43610 0.45381 0.45644 0.45887 0.46773 0.47692 0.49072 0.51094 0.62088 0.94383 RFO step: Lambda=-1.32361285D-08. 1 2 3 0.00152473 0.00000157 0.00000000 0.00000095 0.00000001 0.00000001 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 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 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 3.69963 3.68283 2.64367 2.85864 2.37730 2.65302 2.68662 2.91898 2.94626 2.88600 2.88869 2.95165 2.79597 2.07046 2.80846 2.06640 2.08273 2.09151 2.08997 2.08882 2.08634 2.09034 2.56440 2.07527 2.82793 2.07980 2.08561 2.75055 2.61779 2.61194 2.05533 2.05385 2.84298 2.88043 2.09399 2.09337 2.68046 2.67699 2.66917 2.07329 2.67232 2.07285 2.67369 2.07118 2.67101 2.07071 2.07061 2.02311 1.86204 2.04451 2.09065 2.09285 2.02064 1.98679 2.14051 1.99286 2.08279 1.97175 2.02087 2.12609 2.01640 2.06192 2.05149 1.98901 1.95551 1.92908 1.91473 1.88401 1.89401 1.88468 1.91864 1.97270 1.92736 1.87415 1.88416 1.88393 2.20881 2.04893 2.02544 2.15359 1.92168 2.20791 1.99476 2.12007 2.16835 1.94782 1.79674 1.87589 1.95672 1.94788 1.93182 2.21721 2.20618 1.85979 1.87688 2.19705 2.20922 1.92189 2.02399 2.33730 1.90416 2.01818 2.36072 1.96143 1.89507 1.90398 1.92613 1.92081 1.85302 2.10350 2.10736 2.07220 2.10703 2.08375 2.09241 2.10750 2.08498 2.09070 2.09641 2.09234 2.09443 2.09591 2.09178 2.09549 2.08732 2.09783 2.09804 0.03659 -3.10301 1.51643 -2.66491 -0.62469 0.00269 -3.13963 -0.00471 -3.13251 -2.47153 0.12286 0.05486 2.64925 -0.00141 2.54135 -2.49203 0.05073 -0.59829 -2.70028 1.50653 0.62038 -1.48161 2.72519 3.12277 1.02078 -1.05560 2.78293 0.68926 -1.42313 1.57515 -0.51852 -2.63092 -0.95480 -3.04847 1.12232 2.35189 -0.14345 -0.11396 -2.60929 2.55469 -0.58588 -2.47933 0.66328 -0.03167 3.11094 2.34156 -0.79796 -2.72729 0.41637 -0.20973 2.93393 -3.13666 0.00303 0.00392 -3.13957 -1.37040 1.77168 2.90749 -0.23362 0.72898 -2.41213 3.13884 0.00634 -0.00315 -3.13566 3.14142 0.00074 0.00023 -3.14046 0.00486 3.12879 3.13729 -0.02197 -3.03180 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-0.00004 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00003 0.00006 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00005 0.00037 0.00039 0.00040 0.00004 0.00012 0.00000 0.00010 -0.00002 -0.00019 0.00006 -0.00011 0.00031 0.00002 0.00022 -0.00006 0.00008 0.00007 0.00008 -0.00009 -0.00010 -0.00009 -0.00001 -0.00002 -0.00001 -0.00021 -0.00022 -0.00021 -0.00010 -0.00011 -0.00010 -0.00016 -0.00017 -0.00016 0.00017 0.00012 0.00006 0.00001 -0.00110 -0.00118 -0.00111 -0.00119 -0.00094 -0.00102 -0.00057 -0.00054 -0.00044 -0.00041 -0.00033 -0.00030 -0.00008 -0.00005 0.00000 0.00003 -0.00023 -0.00019 -0.00024 -0.00020 -0.00021 -0.00018 0.00009 -0.00010 0.00006 -0.00014 -0.00009 -0.00020 -0.00006 -0.00016 -0.00003 -0.00017 0.00016 0.00003 0.00054 0.00051 0.00051 0.00068 0.00065 0.00065 -0.00263 -0.00275 -0.00259 -0.00271 -0.00255 -0.00267 -0.00009 -0.00007 0.00003 0.00005 0.00010 0.00015 -0.00001 0.00003 -0.00002 -0.00002 -0.00004 -0.00004 0.00000 0.00003 -0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00001 3.69956 3.68287 2.64373 2.85860 2.37726 2.65303 2.68668 2.91913 2.94626 2.88600 2.88866 2.95144 2.79598 2.07045 2.80848 2.06640 2.08272 2.09152 2.08997 2.08883 2.08632 2.09034 2.56441 2.07527 2.82796 2.07980 2.08561 2.75056 2.61776 2.61193 2.05533 2.05385 2.84297 2.88045 2.09401 2.09336 2.68047 2.67697 2.66915 2.07329 2.67234 2.07284 2.67369 2.07118 2.67099 2.07071 2.07061 2.02315 1.86203 2.04445 2.09072 2.09283 2.02066 1.98683 2.14045 1.99288 2.08277 1.97188 2.02084 2.12600 2.01644 2.06200 2.05156 1.98891 1.95554 1.92909 1.91472 1.88400 1.89400 1.88468 1.91864 1.97272 1.92737 1.87414 1.88416 1.88391 2.20881 2.04894 2.02544 2.15360 1.92165 2.20793 1.99477 2.12010 2.16831 1.94780 1.79675 1.87594 1.95674 1.94785 1.93180 2.21706 2.20634 1.85978 1.87689 2.19707 2.20918 1.92191 2.02400 2.33728 1.90414 2.01818 2.36075 1.96146 1.89503 1.90404 1.92611 1.92078 1.85301 2.10347 2.10739 2.07220 2.10703 2.08375 2.09241 2.10750 2.08499 2.09069 2.09641 2.09234 2.09443 2.09591 2.09177 2.09550 2.08731 2.09783 2.09804 0.03651 -3.10306 1.51681 -2.66453 -0.62429 0.00273 -3.13951 -0.00471 -3.13241 -2.47155 0.12267 0.05493 2.64915 -0.00110 2.54137 -2.49181 0.05067 -0.59821 -2.70021 1.50660 0.62029 -1.48171 2.72510 3.12276 1.02076 -1.05561 2.78273 0.68904 -1.42334 1.57504 -0.51864 -2.63102 -0.95496 -3.04864 1.12216 2.35206 -0.14333 -0.11389 -2.60928 2.55359 -0.58706 -2.48044 0.66209 -0.03261 3.10992 2.34100 -0.79850 -2.72773 0.41596 -0.21006 2.93363 -3.13675 0.00298 0.00392 -3.13954 -1.37063 1.77148 2.90725 -0.23383 0.72876 -2.41231 3.13894 0.00623 -0.00309 -3.13579 3.14133 0.00054 0.00016 -3.14062 0.00483 3.12862 3.13745 -0.02194 -3.03126 -0.89558 1.11665 0.12898 2.26467 -2.00629 1.36401 -1.76019 -0.75400 2.40498 -2.79340 0.36558 -3.12681 0.01602 -0.00226 3.14057 3.12682 -0.01431 0.00231 -3.13882 0.00120 -3.13761 3.14155 0.00274 -0.00130 3.13951 3.13984 -0.00254 -0.00014 -3.14092 3.13866 -0.00212 0.00019 3.14097 -3.14062 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.007398 0.001525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.825191e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 13 13 12 14 12 17 18 7 8 9 10 8 11 26 12 27 28 29 30 31 32 33 13 34 15 35 36 16 17 18 37 38 19 20 39 40 21 22 23 41 24 42 25 43 25 44 45 1.9578 1.9489 1.399 1.5127 1.258 1.4039 1.4217 1.5447 1.5591 1.5272 1.5286 1.5619 1.4796 1.0956 1.4862 1.0935 1.1021 1.1068 1.106 1.1054 1.104 1.1062 1.357 1.0982 1.4965 1.1006 1.1037 1.4555 1.3853 1.3822 1.0876 1.0868 1.5044 1.5243 1.1081 1.1078 1.4184 1.4166 1.4125 1.0971 1.4141 1.0969 1.4149 1.096 1.4134 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 17 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 28 28 29 6 6 6 31 31 32 7 7 13 3 3 4 1 1 2 3 3 3 15 15 35 14 14 16 15 15 18 5 5 15 5 5 16 18 18 18 20 20 39 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 18 9 10 9 10 10 11 26 11 26 26 12 27 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 34 34 4 8 8 2 11 11 15 35 36 35 36 36 16 17 17 18 37 37 15 38 38 16 19 19 20 39 40 39 40 40 21 22 22 23 41 41 24 42 42 25 43 43 25 44 44 24 45 45 115.9156 106.6873 117.1418 119.7857 119.9117 115.7742 113.8348 122.6422 114.1826 119.3349 112.9727 115.7875 121.8158 115.5312 118.1393 117.5418 113.9619 112.0423 110.5282 109.7062 107.9458 108.5189 107.9842 109.9297 113.0275 110.4298 107.3807 107.9546 107.9415 126.5556 117.3952 116.0491 123.3915 110.1042 126.5042 114.2916 121.4711 124.2372 111.6019 102.9455 107.4807 112.1121 111.6054 110.6849 127.0369 126.4048 106.5583 107.537 125.8816 126.5791 110.1161 115.9664 133.9175 109.1005 115.6334 135.2596 112.3815 108.5794 109.0902 110.3589 110.0541 106.1704 120.5215 120.7427 118.7284 120.7237 119.3899 119.8864 120.7511 119.4606 119.7883 120.1153 119.8825 120.0021 120.087 119.8502 120.0627 119.5944 120.1967 120.2089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 18 18 17 17 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 26 26 6 6 8 8 26 26 6 6 7 7 27 27 7 7 34 34 3 3 35 35 36 36 14 14 17 17 14 14 16 16 15 15 37 37 5 5 5 16 16 16 18 18 39 39 40 40 19 19 22 22 19 19 21 21 20 20 41 41 20 20 42 42 21 21 43 43 22 22 44 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 12 12 14 14 14 17 17 18 18 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 8 15 35 36 15 38 16 19 11 26 11 26 12 27 12 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 13 34 13 34 13 34 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 37 18 37 5 38 5 38 5 19 5 19 20 39 40 20 39 40 21 22 21 22 21 22 23 41 23 41 24 42 24 42 25 43 25 43 25 44 25 44 24 45 24 45 23 45 23 2.0963 -177.7894 86.8852 -152.6883 -35.7919 0.1541 -179.8878 -0.2698 -179.4798 -141.608 7.0395 3.1435 151.791 -0.0809 145.6086 -142.783 2.9065 -34.2796 -154.7147 86.3176 35.5449 -84.8902 156.1421 178.9216 58.4865 -60.4812 159.4503 39.4919 -81.5394 90.2492 -29.7092 -150.7405 -54.7062 -174.6646 64.3041 134.7534 -8.2189 -6.5292 -149.5015 146.3728 -33.5687 -142.0553 38.0031 -1.8148 178.2436 134.1618 -45.7196 -156.2623 23.8563 -12.0169 168.1018 -179.7175 0.1735 0.2248 -179.8843 -78.5179 101.5095 166.5869 -13.3856 41.7674 -138.2051 179.8426 0.3631 -0.1805 -179.66 179.99 0.0423 0.0129 -179.9348 0.2784 179.2665 179.7532 -1.2587 -173.7096 -51.3421 63.9504 7.351 129.7185 -114.989 78.3027 -100.6942 -43.0526 137.9505 -159.9043 21.0988 -179.1478 0.9217 -0.1309 179.9386 179.1478 -0.8286 0.1332 -179.8432 0.0699 -179.7707 180.0 0.1594 -0.0744 179.879 179.9019 -0.1447 -0.0085 -179.9611 179.8319 -0.1207 0.0107 179.9633 -179.9426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 448.02019999999976 AuxInfo=1/0/N:9,10,25,23,24,21,22,19,16,11,17,14,20,15,18,7,13,8,12,6,1,2,4,5,3/E:(1,2)(4,5)(6,7)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,19.3,23.1/rA:45BrBrOO1OCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s5s15;s5s16;s18;s19;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.172466 0.000000 7.440346 6.860639 0.000000 7.213744 5.854652 2.265100 0.000000 11.089261 9.948592 4.248198 5.248756 0.000000 5.140260 3.635090 3.658232 3.186901 6.344303 0.000000 4.241206 3.190935 3.694476 3.063975 7.202958 1.532630 0.000000 5.396699 4.605073 2.319502 2.442499 5.790499 1.547773 1.529931 0.000000 6.270509 4.075586 4.199451 3.091373 6.152131 1.506199 2.600141 2.636979 0.000000 4.963835 3.791359 4.611158 4.611857 6.845446 1.508110 2.625235 2.604425 2.523598 0.000000 2.841638 2.851409 4.684563 4.417892 8.376790 2.633857 1.478977 2.601178 3.882934 3.057177 0.000000 6.661595 5.680332 1.381198 1.209482 4.970251 2.633476 2.590620 1.482118 3.044507 3.883731 3.823365 0.000000 1.890810 1.891771 5.971352 5.481405 9.506366 3.375868 2.469637 3.787528 4.419365 3.503144 1.333633 5.018636 0.000000 8.803515 8.108980 1.462231 2.715148 3.717130 4.928505 4.973033 3.697111 5.169876 5.955601 6.035486 2.435120 7.313267 0.000000 9.747139 8.790787 2.400952 3.457975 2.273274 5.347907 5.778143 4.405251 5.341407 6.220071 6.949146 3.248701 8.175278 1.482618 0.000000 10.932015 9.696209 3.709386 4.146370 2.280137 6.335959 6.820092 5.565646 6.024708 7.281325 8.099403 4.298162 9.273907 2.600588 1.447460 0.000000 9.893776 8.990415 2.929910 4.288628 1.397688 5.386339 6.086938 4.615116 5.450294 5.948367 7.183600 3.815923 8.372086 2.566096 1.372879 2.266789 0.000000 11.653857 10.330908 4.576881 5.145371 1.411688 6.846493 7.573558 6.260982 6.458740 7.586958 8.853854 5.177485 9.987952 3.692471 2.261200 1.369452 2.242261 0.000000 12.991746 11.491716 6.040599 6.421279 2.417155 8.057825 8.880220 7.618341 7.502852 8.744127 10.200776 6.556696 11.286433 5.141676 3.735077 2.644455 3.601920 1.478583 0.000000 13.345417 11.560066 6.648382 6.517240 3.634154 8.349441 9.139622 8.045945 7.560788 9.170244 10.545563 6.909255 11.557082 5.734920 4.485423 3.188133 4.647842 2.483749 1.507208 0.000000 12.649323 10.624197 6.483285 5.972255 3.991724 7.602154 8.458222 7.518359 6.631463 8.441127 9.904797 6.469283 10.811627 5.790768 4.653354 3.535251 4.838487 3.035450 2.522681 1.403625 0.000000 14.533946 12.733253 7.733640 7.529498 4.841332 9.607297 10.303164 9.243369 8.794266 10.498807 11.717078 8.018768 12.740333 6.671701 5.524816 4.117225 5.829424 3.597805 2.520872 1.401874 2.427331 0.000000 13.230037 10.984073 7.443818 6.562602 5.367757 8.273299 9.064321 8.305515 7.139575 9.193492 10.538624 7.245306 11.356275 6.762568 5.790027 4.643599 6.125108 4.355577 3.805402 2.424565 1.396407 2.798208 0.000000 15.038793 13.030727 8.554047 8.003856 6.026109 10.143093 10.803259 9.891740 9.179241 11.108854 12.254627 8.655137 13.202235 7.530902 6.511264 5.101517 6.934204 4.765144 3.805324 2.424101 2.797163 1.398398 2.420073 0.000000 14.427805 12.212297 8.427764 7.569614 6.248298 9.540730 10.236423 9.470146 8.434345 10.518186 11.710760 8.310513 12.558227 7.574314 6.628618 5.325731 7.063757 5.074598 4.309039 2.801969 2.423875 2.424682 1.399345 1.397710 0.000000 4.657949 3.232094 4.027453 2.785011 7.544407 2.260204 1.107981 2.258988 2.753671 3.545174 2.154500 2.760675 2.878775 5.096354 5.968898 6.852133 6.483258 7.716510 8.983722 9.079136 8.339912 10.159054 8.801180 10.537996 9.911733 0.000000 5.384325 5.167207 2.355949 3.307823 5.808641 2.274690 2.274760 1.101899 3.545250 2.760145 2.811039 2.157793 4.044431 3.817451 4.526166 5.842272 4.544193 6.462815 7.859650 8.472758 8.079994 9.688894 8.989629 10.457433 10.143845 3.170969 0.000000 6.731832 4.532435 3.939300 2.321694 6.013935 2.184154 2.774869 2.782015 1.103504 3.491149 4.203787 2.681274 4.843786 4.695170 4.950932 5.493947 5.321077 6.088981 7.135828 7.060823 6.129607 8.206015 6.541552 8.514192 7.763649 2.546479 3.828947 0.000000 7.137629 5.009110 4.324767 3.522339 5.466311 2.166591 3.512259 3.157833 1.097338 2.769847 4.762977 3.410764 5.339913 5.176764 5.042706 5.637206 4.945562 5.854617 6.795246 6.895959 5.956691 8.187733 6.549876 8.624421 7.897594 3.783608 3.897043 1.765155 0.000000 6.130249 3.516776 5.259595 3.986134 7.149720 2.157294 3.048505 3.512712 1.098249 2.834367 4.115218 4.047851 4.318593 6.234078 6.414917 7.026582 6.516601 7.428317 8.388025 8.335409 7.294808 9.543956 7.654450 9.816794 8.954690 3.068879 4.399781 1.768907 1.772873 0.000000 5.998662 4.799407 4.691406 4.913228 6.218983 2.163864 3.519717 3.099901 2.789040 1.097708 4.092451 4.160040 4.597508 5.935979 5.945123 6.957009 5.461286 7.073649 8.146512 8.645092 7.947686 10.012307 8.778998 10.680212 10.126955 4.398325 3.142050 3.787198 2.584544 3.209706 0.000000 4.416096 4.019716 4.710981 5.075848 7.251020 2.185426 2.797861 2.751717 3.489141 1.096898 2.755717 4.177102 3.251015 6.137991 6.535384 7.730790 6.233984 8.078579 9.309822 9.857037 9.235226 11.180832 10.061119 11.868694 11.360300 3.861435 2.516931 4.347852 3.789097 3.838321 1.767467 0.000000 4.741711 3.194880 5.619174 5.327510 7.763827 2.157531 3.100012 3.499822 2.801025 1.100518 3.339395 4.756620 3.357480 6.940676 7.196416 8.178118 6.945640 8.461972 9.550636 9.873274 9.032518 11.197485 9.674114 11.716779 11.021199 3.863044 3.770416 3.833006 3.124924 2.667911 1.772797 1.763225 0.000000 3.002518 3.875976 4.528900 4.714258 8.403043 3.303751 2.190093 2.801114 4.674900 3.622666 1.097781 3.955958 2.125936 5.880205 6.897495 8.147046 7.122343 8.934289 10.339437 10.804856 10.293318 11.960138 11.018988 12.587737 12.153966 2.893313 2.637175 4.947574 5.459813 5.061652 4.549527 3.051569 4.089155 0.000000 9.077725 8.744748 2.006634 3.628850 4.218221 5.661124 5.558874 4.282212 6.097788 6.586770 6.428210 3.204596 7.747847 1.108144 2.165460 3.249417 3.036681 4.276879 5.699877 6.436450 6.667830 7.280647 7.680091 8.218788 8.401354 5.747749 4.165386 5.680510 6.141316 7.161673 6.591279 6.603363 7.614388 6.087107 0.000000 8.915368 8.044423 2.110413 2.331565 4.407742 5.137954 5.009951 3.977768 5.204754 6.356716 6.142745 2.541652 7.369957 1.108926 2.165454 2.776282 3.444911 4.064209 5.411118 5.731238 5.696269 6.545550 6.480513 7.238659 7.212201 4.888266 4.336658 4.521612 5.339138 6.198252 6.452853 6.624431 7.254703 6.080148 1.822256 0.000000 11.277485 9.964342 4.186142 4.222013 3.322058 6.803921 7.134239 6.015439 6.402196 7.894190 8.440725 4.625497 9.597718 2.943118 2.247054 1.072900 3.299275 2.196794 3.101733 3.223761 3.564374 3.871526 4.423713 4.676365 4.917883 7.004225 6.404854 5.711285 6.127937 7.352147 7.672356 8.373347 8.746534 8.515856 3.564945 2.712752 0.000000 9.457278 8.762204 3.003590 4.658641 2.071767 5.152559 5.918092 4.407590 5.436277 5.473599 6.870112 3.935157 8.040497 3.080279 2.263951 3.328436 1.066195 3.216868 4.464918 5.578811 5.708790 6.798902 7.004657 7.917605 8.010084 6.484173 4.122646 5.506487 4.921705 6.489061 4.921108 5.636995 6.503722 6.743617 3.391016 4.085538 4.346231 0.000000 13.171808 11.639449 6.479657 6.949447 2.458835 8.174162 9.150200 7.874007 7.610890 8.687224 10.443395 6.975009 11.482878 5.772048 4.303366 3.468429 3.823395 2.135578 1.117639 2.152390 2.865777 3.197210 4.161713 4.396396 4.785859 9.348382 8.062049 7.390770 6.783702 8.455898 7.974001 9.267338 9.458771 10.608116 6.342942 6.166553 4.087746 4.491506 0.000000 13.771656 12.420179 6.604962 7.173743 2.984216 8.947739 9.693722 8.379425 8.486526 9.633138 10.973430 7.273863 12.110585 5.567540 4.215916 3.122997 4.115829 2.122800 1.115379 2.173474 3.450779 2.616670 4.597712 4.012904 4.823841 9.806015 8.539857 8.098708 7.814130 9.406943 9.042143 10.126172 10.487700 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6.493041 8.710134 9.875234 6.727609 10.729921 6.372977 5.255442 3.849321 5.648015 3.464909 2.556888 1.416602 2.439335 0.000000 11.307468 9.289265 6.937945 5.649444 5.866097 6.201250 7.153907 6.819696 4.763401 6.999698 8.569056 6.272508 9.442742 6.907002 5.997586 4.613300 6.592730 4.537726 3.857348 2.460525 1.412465 2.821105 0.000000 12.623544 10.207143 7.692854 6.278558 6.043486 7.829281 8.475557 8.092349 6.492392 8.888097 9.936100 7.166009 10.679614 7.204110 6.257303 4.820260 6.833937 4.683518 3.859620 2.460712 2.821590 1.414132 2.444351 0.000000 11.964159 9.636621 7.661573 6.127653 6.518001 7.140511 7.886070 7.657829 5.694143 8.097885 9.310646 6.958539 10.053454 7.449264 6.586152 5.148444 7.248639 5.125632 4.371203 2.847036 2.449951 2.449819 1.414854 1.413437 0.000000 4.715167 2.879214 4.032806 2.649990 7.730394 2.230012 1.095643 2.230683 2.717873 3.560088 2.190888 2.710505 2.766586 5.075374 5.825098 5.769576 7.076560 6.998235 7.918805 7.462426 6.864940 7.969323 6.822795 7.935252 7.382014 0.000000 5.382571 5.299572 2.443361 3.342696 6.500895 2.257451 2.283619 1.093491 3.560437 2.723769 2.815303 2.173577 4.066597 3.954262 4.750114 5.306475 5.598194 6.323680 7.513680 7.635962 7.159914 8.545788 7.675503 8.985277 8.585214 3.141510 0.000000 6.932785 5.127380 4.036048 2.394523 6.268883 2.193267 2.758811 2.830621 1.102131 3.521541 4.182740 2.784544 5.048601 4.789638 4.879707 4.300371 6.027196 5.289781 5.903676 5.261858 4.491456 5.867773 4.421756 5.817203 5.138798 2.446866 3.871357 0.000000 7.604627 6.449278 4.281106 3.533785 5.823662 2.177792 3.522002 3.146779 1.106780 2.816143 4.792040 3.408732 5.912120 5.152355 4.923452 4.359565 5.757172 4.994720 5.480021 5.017626 4.013074 5.975826 4.202178 6.108014 5.319184 3.725964 3.875583 1.786434 0.000000 6.681436 5.359744 5.323917 4.072809 7.494248 2.166703 3.094290 3.557197 1.105966 2.818543 4.155932 4.137806 5.014569 6.311900 6.351798 5.781735 7.347804 6.567816 6.996451 6.281614 5.196204 6.996080 4.921679 6.797874 5.817879 3.118613 4.400954 1.792248 1.789970 0.000000 6.642580 6.693652 4.717031 4.956000 7.020758 2.170354 3.553785 3.120478 2.777980 1.105358 4.157010 4.189705 5.440561 6.017870 6.085216 6.062335 6.682060 6.644916 7.338163 7.232223 6.277654 8.351483 6.631702 8.624808 7.843527 4.385243 3.148588 3.794900 2.578492 3.121516 0.000000 5.052948 5.698313 4.695761 5.082376 7.989304 2.208160 2.858011 2.736212 3.529119 1.104046 2.859528 4.161883 4.117727 6.177001 6.651735 6.898091 7.366104 7.705187 8.611228 8.544597 7.703567 9.566795 8.013740 9.822041 9.101546 3.913132 2.433188 4.379292 3.811986 3.853407 1.780400 0.000000 5.477910 5.623487 5.659563 5.368165 8.487579 2.177325 3.107447 3.508132 2.860196 1.106158 3.339850 4.794861 4.388176 7.026797 7.301140 7.190771 8.103004 7.941573 8.594803 8.240703 7.186289 9.191928 7.216766 9.219565 8.294531 3.882038 3.721653 3.865685 3.229363 2.671603 1.788639 1.787429 0.000000 2.941790 3.920099 4.960617 5.024856 9.076990 2.910400 2.211422 2.876708 4.347176 2.841221 1.098188 4.254764 2.087199 6.413849 7.295813 7.659376 8.240050 8.731862 9.781903 9.626098 8.912184 10.434490 9.082387 10.583364 9.941100 3.147357 2.673385 4.818698 5.066804 4.613453 3.845844 2.236198 3.133308 0.000000 8.958081 7.989652 2.060481 3.746808 4.096235 5.754075 5.726885 4.399600 6.162097 6.663612 6.624489 3.279088 7.526810 1.100585 2.165791 3.530482 2.745830 4.433133 5.934117 6.626217 7.006331 7.276119 7.945542 8.186041 8.494769 5.845521 4.340512 5.802867 6.086945 7.256251 6.640826 6.647130 7.703016 6.807751 0.000000 8.537859 6.952824 2.123538 2.415001 4.388832 5.200807 5.020894 3.997936 5.323636 6.427492 6.113834 2.563761 6.880963 1.103658 2.161892 2.889703 3.380451 4.140387 5.515235 5.825229 6.182193 6.242034 6.889940 6.944716 7.247380 4.818578 4.378405 4.691522 5.418207 6.356250 6.548629 6.624932 7.338408 6.575917 1.813135 0.000000 9.634876 7.737237 3.520259 2.702702 3.337982 4.921859 5.408043 4.528852 4.226126 6.111504 6.842672 3.304120 7.764155 3.010729 2.270955 1.087634 3.327014 2.210225 3.104564 2.988681 3.292140 3.528442 4.033591 4.230005 4.453401 5.113132 5.244650 3.543106 3.933444 5.129267 5.943817 6.745642 6.840864 7.351599 4.043154 2.930797 0.000000 11.156243 10.298674 3.903614 5.499732 2.118585 7.000707 7.532773 6.037258 7.094980 7.612669 8.579886 5.063288 9.692702 3.056481 2.277902 3.356580 1.086850 3.271973 4.567720 5.784473 6.365083 6.665538 7.633140 7.887369 8.318366 7.762352 5.936708 6.910924 6.570815 8.169997 7.170727 7.739536 8.657400 8.608794 2.825857 3.954797 4.388604 0.000000 12.663611 11.207784 6.257941 6.334223 2.679113 7.312010 8.377226 7.289629 6.469921 7.891934 9.759571 6.468287 10.905472 5.771263 4.319067 3.378934 3.969044 2.133898 1.108093 2.174039 2.763099 3.373066 4.133927 4.566439 4.873458 8.382177 7.711566 6.303015 5.565232 7.174016 7.190934 8.589163 8.563846 9.977597 6.430730 6.232242 3.902927 4.739352 0.000000 13.266220 11.501984 6.587600 6.472696 2.778411 8.146714 8.974869 7.922571 7.286977 8.971098 10.399921 6.834169 11.437042 5.735893 4.304122 3.319174 4.023945 2.140233 1.107761 2.169907 3.442671 2.666255 4.614706 4.068804 4.867597 8.806660 8.421098 6.865041 6.556805 8.037375 8.417340 9.646823 9.677254 10.746852 6.356794 5.972205 3.795286 4.823172 1.771641 0.000000 11.012808 9.499425 5.856869 5.307463 4.312503 5.557840 6.755351 6.017400 4.414285 6.112815 8.141731 5.528560 9.238355 5.894645 4.801518 3.627869 5.098529 3.257026 2.754279 2.177868 1.097139 3.433615 2.177869 3.918728 3.443091 6.727733 6.641206 4.376511 3.486432 4.880670 5.486584 7.014477 6.554538 8.429260 6.814113 6.215806 3.521297 6.032709 2.608137 3.785914 0.000000 13.310642 11.044758 7.340829 6.439789 4.725613 8.451643 9.071401 8.359607 7.350373 9.519594 10.544210 7.201477 11.380340 6.493358 5.355670 4.075565 5.632325 3.602864 2.758247 2.176792 3.434171 1.096903 3.918003 2.178117 3.441918 8.625049 9.100939 6.671511 6.858126 7.927972 9.169559 10.317493 10.069686 11.110285 7.299991 6.320888 3.907005 6.585945 3.671097 2.430355 4.340596 0.000000 10.935233 9.046407 7.211757 5.894597 6.576739 5.892628 6.926602 6.742422 4.406722 6.544685 8.268747 6.429331 9.132044 7.398781 6.594540 5.298395 7.225963 5.309808 4.731437 3.450644 2.176902 3.917113 1.096020 3.438770 2.180339 6.653876 7.596511 4.251266 3.863642 4.349324 6.183415 7.608217 6.616020 8.748138 8.447755 7.420880 4.695091 8.239461 4.854253 5.574348 2.505212 5.014015 0.000000 13.249621 10.659916 8.462774 6.932988 6.854732 8.678885 9.202550 8.898399 7.349370 9.806460 10.645664 7.915893 11.297095 7.884454 7.008572 5.614624 7.612148 5.528717 4.733540 3.450002 3.917348 2.177849 3.439172 1.095770 2.179508 8.570099 9.822517 6.592963 7.061044 7.616329 9.606820 10.733825 10.114096 11.357435 8.844527 7.508966 4.991178 8.652873 5.499618 4.757310 5.014487 2.504474 4.346978 0.000000 12.112279 9.669305 8.411313 6.688000 7.587762 7.548221 8.217326 8.185232 6.058524 8.501902 9.586989 7.578842 10.223846 8.278898 7.524542 6.110078 8.265328 6.186224 5.466919 3.942758 3.443500 3.443792 2.182180 2.181035 1.095722 7.639984 9.163256 5.499417 5.815415 6.001305 8.330341 9.536848 8.571498 10.272963 9.347113 8.000821 5.324958 9.342142 5.948994 5.943050 4.348712 4.347819 2.514015 2.513679 0.000000 0.2578170 0.0528381 0.0486179 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= 269 269 270 270 270 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88965 LenC2= 15119 LenP2D= 46021. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 292 RedAO= T EigKep= 1.14D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 279 279 280 281 281 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1024.70806515786 -1024.74841536134 -0.040350203474 -1025.02213512721 -0.273719765871 -1023.90128734956 1.120847777649 -1025.03084116319 -1.129553813628 -1025.15238151081 -0.121540347624 -1025.15474236679 -0.002360855975 -1025.15502888012 -0.000286513337 -1025.15508771404 -0.000058833919 -1025.15509903270 -0.000011318658 -1025.15509945226 -0.000000419559 -1025.15509949214 -0.000000039881 -1025.15509950142 -0.000000009275 -1025.15509950233 -0.000000000919 -1025.15509950246 -0.000000000126 -1025.15509950249 -0.000000000028 -1025.15509950 16 1.003586940651e+03 -6.263996967286e+03 2.292363267234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277936 IEndB= 277936 NGot= 402653184 MDV= 402477445 LenX= 402477445 LenY= 402391740 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. 6.69921343e-01 3.66660705e-01 -3.26872412e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023564966 0.010416049 -0.004158864 0.003270484 -0.022492710 0.006654846 -0.008728914 0.012555611 -0.016952253 0.019213315 -0.034651291 0.057403563 -0.000781581 0.001007541 0.003805450 0.000163345 -0.003286844 0.002643311 -0.000616252 -0.003877469 0.010824014 0.002674829 0.008406808 -0.000947572 0.008913603 -0.005107364 0.010226298 -0.005667441 -0.000037133 -0.007267130 0.017223384 0.015371135 -0.004176149 -0.022964199 0.022912927 -0.044345177 -0.006406567 0.002158538 -0.001120433 -0.002860446 0.012836534 0.005303172 0.007078795 -0.000358631 0.008381943 -0.008353810 0.003357828 -0.004654359 0.002268570 -0.000506235 -0.005055164 0.005940380 -0.005144808 -0.014457416 0.014566694 0.002025817 -0.009682979 0.003398782 0.007088118 -0.005099846 -0.004477027 -0.001390449 -0.001901323 0.002201759 0.001752543 0.000155552 -0.006767682 -0.008159511 0.001393267 0.009556020 0.001144931 0.006284521 0.003045905 -0.006434863 0.007438960 0.005817225 -0.000395558 -0.006626492 -0.001120205 -0.004952674 0.002958961 -0.001071108 0.001010750 -0.000086574 0.003188574 -0.000880074 -0.005375735 -0.004130175 -0.003687223 -0.000925457 0.004885566 -0.000935090 -0.002287155 -0.002704774 0.004578823 -0.000744365 -0.001345503 -0.003286953 0.000705807 -0.006556219 -0.000869143 -0.000383232 0.004088375 -0.001483184 0.003685825 0.001990191 0.001222891 -0.003098108 0.004518398 -0.001054597 0.009849696 -0.012560813 0.003458282 -0.008082714 -0.004493792 0.004099924 0.004559014 -0.000592886 -0.004362078 0.002276435 -0.003837430 -0.000113808 -0.002707924 0.002700221 0.004887671 -0.002008239 -0.002575843 -0.003815752 0.000903449 0.004069509 0.000413637 0.002809423 0.001403708 -0.003422916 0.003881149 0.057403563 0.009892963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1025.17751070103 -1025.17753791433 -0.000027213298 -1025.17753798471 -0.000000070377 -1025.17753798900 -0.000000004295 -1025.17753801469 -0.000000025686 -1025.17753801532 -0.000000000631 -1025.17753801539 -0.000000000076 -1025.17753801537 0.000000000023 -1025.17753802 8 1.002420851123e+03 -6.317011261766e+03 2.319554814577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277936 IEndB= 277936 NGot= 402653184 MDV= 402477445 LenX= 402477445 LenY= 402391740 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828112 -18.806752 -18.761212 -10.031896 -10.002823 -9.964493 -9.961768 -9.954844 -9.947071 -9.939101 -9.935535 -9.933701 -9.922803 -9.920404 -9.919275 -9.910482 -9.910110 -9.909439 -9.909109 -9.909086 -9.903586 -9.902245 -9.891460 -1.015290 -1.005372 -0.929152 -0.823486 -0.800309 -0.784073 -0.747005 -0.745076 -0.730451 -0.703427 -0.685634 -0.677774 -0.676290 -0.657119 -0.633787 -0.622025 -0.594272 -0.550122 -0.544252 -0.536102 -0.523682 -0.508567 -0.506606 -0.485591 -0.467186 -0.460353 -0.455618 -0.441261 -0.424265 -0.421592 -0.417344 -0.413776 -0.405429 -0.400820 -0.394013 -0.392500 -0.388038 -0.379435 -0.376641 -0.369593 -0.366677 -0.362737 -0.354800 -0.349654 -0.345334 -0.344428 -0.338495 -0.334593 -0.322828 -0.317274 -0.315310 -0.307811 -0.304990 -0.302154 -0.285885 -0.279042 -0.265740 -0.262720 -0.260792 -0.253391 -0.246025 -0.231657 -0.229797 -0.225208 -0.213638 -0.203006 -0.085896 -0.064356 -0.044962 -0.042444 -0.040256 -0.035394 -0.032361 0.003734 0.023844 0.041170 0.045289 0.063395 0.066001 0.067380 0.070266 0.076377 0.081265 0.083399 0.087830 0.091604 0.095538 0.101956 0.107274 0.111293 0.116138 0.124152 0.128889 0.131112 0.136555 0.138983 0.140231 0.143555 0.148766 0.150610 0.153661 0.160655 0.163112 0.165399 0.172656 0.179129 0.183463 0.187208 0.191872 0.195183 0.205424 0.209108 0.214737 0.220411 0.230733 0.232579 0.239592 0.241212 0.243245 0.253681 0.258258 0.264375 0.273284 0.277301 0.279594 0.280997 0.290348 0.298043 0.302597 0.306925 0.315280 0.317986 0.329490 0.332601 0.333868 0.340280 0.343770 0.348091 0.357860 0.361349 0.365257 0.367959 0.370192 0.376040 0.377954 0.379822 0.384873 0.388162 0.392127 0.399032 0.402143 0.406268 0.415137 0.418187 0.424210 0.428297 0.433685 0.439125 0.445316 0.445814 0.448674 0.452630 0.463191 0.466180 0.469278 0.475745 0.482590 0.486860 0.488503 0.494207 0.499499 0.503606 0.514565 0.519658 0.523450 0.529253 0.555812 0.559807 0.572119 0.590628 0.596489 0.610551 0.615788 0.630851 0.638058 0.651381 0.659874 0.664136 0.668499 0.695591 0.712621 0.728386 0.738950 0.751594 0.760495 0.792439 0.795218 0.822173 0.832112 0.841929 0.845608 0.869645 0.877109 0.887144 0.900116 0.911837 0.915021 0.934785 0.942090 0.952333 0.973936 0.977890 0.995931 1.006925 1.014300 1.027384 1.031956 1.034762 1.059250 1.086658 1.090747 1.103395 1.108665 1.117466 1.129856 1.133951 1.145572 1.161013 1.175104 1.214341 1.239201 1.258756 1.282746 1.288471 1.299825 1.313796 1.374747 1.397725 1.406735 1.427237 1.505745 1.702413 1.726080 1.780322 7.175373 7.672999 22.293563 22.321176 22.396639 22.410127 22.477890 22.510861 22.535441 22.550030 22.568514 22.608202 22.626963 22.633125 22.639250 22.653668 22.659494 22.666623 22.673287 22.697247 22.749000 22.773252 41.498629 41.520934 41.574908 29.116031 29.115537 29.116734 15.956796 15.959673 15.958229 15.956403 15.955552 15.959373 15.955068 15.956000 15.954851 15.955906 15.955650 15.954656 15.955932 15.955775 15.956249 15.954704 15.955530 15.956408 15.953119 15.956062 2.485440 2.478007 2.799843 1.404771 0.903987 1.481250 1.754933 0.563005 1.554767 1.364286 1.625597 1.604020 1.636704 1.586103 1.342533 1.628233 1.688392 1.431836 1.586978 1.550354 1.549121 1.477933 1.185060 1.509471 1.226784 1.241488 1.232503 1.178854 1.232379 1.181556 1.472038 1.708873 1.449641 1.253052 1.446650 1.266244 1.352773 1.363573 1.206122 1.301554 1.236086 1.462974 1.182256 1.338517 1.452932 1.158142 0.966360 1.164008 1.246669 1.998023 1.310364 1.866163 1.531787 1.379279 1.173368 0.740680 0.700236 1.318257 2.308524 0.911209 1.771452 2.146372 1.324006 1.222134 1.211477 1.312201 1.495442 1.850252 1.544282 1.483211 1.715168 1.638131 1.518458 1.754318 0.304604 0.354430 0.253359 0.526706 1.582525 0.434455 0.681288 1.276734 1.387926 1.345617 1.385234 1.246059 1.304914 1.249804 1.328011 1.169968 1.451853 1.069821 1.176122 1.162245 1.235204 1.395972 1.335370 1.516477 1.280279 1.253698 1.300895 1.224963 1.372954 1.426142 1.271779 1.255187 1.064248 1.769941 1.585732 1.222575 1.207221 1.444071 1.858930 1.085648 1.203917 1.202270 1.344601 1.370261 1.675177 1.516121 1.366274 1.452416 1.388818 1.282152 1.282755 1.433043 1.572264 1.519900 1.633100 1.634982 1.576525 1.602535 1.764668 1.471288 1.634511 1.781513 1.943090 1.819587 1.854743 2.040662 1.763453 1.726625 1.503464 1.764710 1.669983 1.477283 1.854861 1.864311 1.901773 2.178545 1.842527 1.836615 1.927189 1.794514 1.715917 1.820686 2.059068 2.039910 1.340627 2.212183 2.168706 1.687065 1.159866 1.650661 2.234014 1.968395 1.680724 1.849028 2.001169 1.956629 2.072171 1.835537 2.117664 2.122327 2.074832 1.950265 1.847102 2.148288 2.330453 1.921946 1.753940 2.358174 2.269966 2.446865 2.090037 2.490044 2.378973 2.048764 2.279942 2.192787 2.583732 1.917958 2.565169 2.534626 2.473769 2.522035 2.287126 2.668720 2.719555 2.702292 2.849942 2.823993 2.766286 2.791024 2.936456 2.983654 2.867527 2.833231 2.966546 2.906802 2.991676 3.001825 3.062226 3.002275 2.941291 3.074043 3.029102 2.855439 2.882565 2.723832 2.849680 2.690186 2.738349 2.715733 2.722850 2.755855 2.866258 2.555085 2.646226 2.722259 2.642168 2.898039 2.884783 2.813299 2.756657 2.676284 2.899154 2.756195 2.857750 2.863954 2.940287 5.342564 5.109349 5.379956 3.291102 3.373408 57.408684 57.406234 57.403559 57.401202 57.409017 57.411557 57.408569 57.406399 57.398496 57.408462 57.400793 57.389546 57.392211 57.379774 57.387186 57.391658 57.386405 57.393059 57.387964 57.381920 105.845419 105.847490 105.839287 1.002420851123D+03 PT23896.100S 2017-10-23T04:08:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Br Br O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.104084 0.089821 -0.268926 -0.222914 -0.229787 0.338973 -0.258842 -0.418725 -0.765085 -0.743687 0.034539 0.253153 -0.564337 -0.471879 0.422779 -0.554870 -0.335236 0.366743 -0.683969 0.510613 -0.378040 -0.453051 -0.225831 -0.227050 -0.251826 0.295849 0.271391 0.265857 0.215269 0.230660 0.227109 0.226088 0.233758 0.259154 0.236409 0.243936 0.284944 0.285236 0.243501 0.234208 0.246971 0.240182 0.230382 0.229547 0.232897 0.00000 -9.96449 -9.96177 -9.95484 -9.94707 -9.93910 -9.93553 -9.93370 -9.92280 -9.92040 -9.91928 -9.91048 -9.91011 -9.90944 -9.90911 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0.20911 0.21474 0.22041 0.23073 0.23258 0.23959 0.24121 0.24325 0.25368 0.25826 0.26438 0.27328 0.27730 0.27959 0.28100 0.29035 0.29804 0.30260 0.30693 0.31528 0.31799 0.32949 0.33260 0.33387 0.34028 0.34377 0.34809 0.35786 0.36135 0.36526 0.36796 0.37019 0.37604 0.37795 0.37982 0.38487 0.38816 0.39213 0.39903 0.40214 0.40627 0.41514 0.41819 0.42421 0.42830 0.43368 0.43913 0.44532 0.44581 0.44867 0.45263 0.46319 0.46618 0.46928 0.47575 0.48259 0.48686 0.48850 0.49421 0.49950 0.50361 0.51456 0.51966 0.52345 0.52925 0.55581 0.55981 0.57212 0.59063 0.59649 0.61055 0.61579 0.63085 0.63806 0.65138 0.65987 0.66414 0.66850 0.69559 0.71262 0.72839 0.73895 0.75159 0.76050 0.79244 0.79522 0.82217 0.83211 0.84193 0.84561 0.86964 0.87711 0.88714 0.90012 0.91184 0.91502 0.93478 0.94209 0.95233 0.97394 0.97789 0.99593 1.00692 1.01430 1.02738 1.03196 1.03476 1.05925 1.08666 1.09075 1.10339 1.10866 1.11747 1.12986 1.13395 1.14557 1.16101 1.17510 1.21434 1.23920 1.25876 1.28275 1.28847 1.29982 1.31380 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-0.25709 0.01360 -0.46716 -0.07346 0.12210 0.06696 -0.66640 -1.44708 3.43409 0.07717 -1.09500 -0.47819 0.29653 -0.09400 0.06434 -0.08288 -0.67053 0.45169 0.01715 0.01909 -0.01077 -0.17934 -0.11822 -0.21015 -0.10973 0.11567 0.17065 0.14412 0.22428 0.15258 -0.18186 0.11900 -0.03907 -0.85566 -0.34708 -0.07093 -0.02450 -0.07790 0.00507 0.04625 -0.06892 0.53928 -0.16533 0.14264 0.82057 -0.14095 0.25921 -1.00411 1.79759 0.66603 -0.22299 -0.35475 -0.00898 0.38361 0.04690 0.65769 0.44110 3.45046 -0.64813 -0.00403 -0.46209 -0.24466 0.54279 -0.22710 0.23257 0.12103 1.12223 -2.06062 0.02324 0.01633 -0.05191 -0.02095 -0.01574 -0.07686 0.03341 0.07601 -0.00072 -0.00167 -0.01030 -0.11898 -0.00444 0.01824 -0.00636 -0.03120 -0.00001 -0.01346 -0.02096 -0.00902 -0.03186 -0.04578 -0.00239 -0.01708 -0.04250 0.00276 -0.00260 0.00089 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.21668 0.77856 0.91752 1.36418 1.36488 0.16249 0.55021 0.51686 0.00781 0.01846 0.02116 1.21686 0.78764 1.34078 1.36021 0.94931 0.48958 0.54218 0.19263 0.02144 0.01657 0.00731 1.13246 0.85919 0.95456 0.90801 1.12339 1.07529 1.20021 0.35056 0.26221 0.39381 1.13251 0.85916 0.97143 0.86996 1.14308 1.19411 1.04396 0.36334 0.42421 0.27263 1.13240 0.85928 0.95805 0.89191 1.15291 1.07864 1.18520 0.32395 0.27195 0.37601 1.17437 0.81410 0.73973 0.42888 0.88298 0.81322 0.87157 0.02847 -0.02421 -0.04391 1.17425 0.81410 0.73509 0.57210 0.86075 0.88405 0.90812 0.03495 0.14031 0.15354 1.17421 0.81411 0.73145 0.58870 0.88666 0.86236 0.91508 0.15949 0.06543 0.18098 1.17422 0.81429 0.72346 0.72354 0.87975 0.90749 0.93467 0.15387 0.19240 0.23158 1.17424 0.81430 0.72588 0.71191 0.91533 0.91892 0.88099 0.20693 0.20693 0.17174 1.17441 0.81405 0.76191 0.40035 0.90436 0.77740 0.92162 -0.03591 0.19483 -0.07658 1.17463 0.81390 0.80599 0.24410 0.84326 0.79120 0.80662 0.08161 0.06989 0.08104 1.17466 0.81400 0.72781 0.92092 0.77566 0.88078 0.80033 0.12201 0.32769 0.06337 1.17438 0.81410 0.74014 0.71796 0.76565 0.86348 0.96909 0.07941 0.16004 0.21027 1.17432 0.81411 0.75413 0.34084 0.88160 0.86899 0.86814 -0.06431 -0.01572 -0.03286 1.17430 0.81400 0.74321 0.60012 0.86606 0.87834 0.90046 0.08846 0.17307 0.24312 1.17442 0.81411 0.76477 0.51985 0.76297 0.87081 0.91840 0.12994 0.19537 0.17634 1.17450 0.81400 0.77184 0.34333 0.92596 0.79044 0.78951 -0.01713 0.03675 0.07690 1.17419 0.81416 0.71934 0.73183 0.89734 0.88590 0.92572 0.17504 0.13287 0.18699 1.17441 0.81401 0.75548 0.39055 0.82930 0.86875 0.87829 0.03312 -0.08590 -0.12998 1.17440 0.81405 0.75239 0.54686 0.82538 0.87966 0.90561 0.20100 0.06120 0.21761 1.17440 0.81406 0.75328 0.54640 0.83047 0.89435 0.88415 0.23265 0.18884 0.08542 1.17442 0.81415 0.75576 0.52195 0.82551 0.89261 0.88471 0.19198 0.14730 0.01621 1.17442 0.81415 0.75580 0.52270 0.82297 0.87540 0.90385 0.17113 0.02294 0.16240 1.17442 0.81417 0.75519 0.53702 0.81684 0.89119 0.89381 0.13643 0.12870 0.09243 0.50795 0.20865 0.51112 0.21815 0.50617 0.23039 0.50827 0.28207 0.50872 0.27522 0.50892 0.26237 0.51332 0.27737 0.50772 0.26590 0.50843 0.26337 0.51411 0.25760 0.50702 0.24721 0.50662 0.19483 0.51178 0.21496 0.50739 0.25610 0.50892 0.25138 0.51567 0.24820 0.51609 0.24889 0.51590 0.26059 0.51595 0.25688 0.51575 0.25489 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 Br Br O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.081187 0.075487 -0.259685 -0.274382 -0.230304 0.314804 -0.277269 -0.378470 -0.735266 -0.727181 0.163566 0.287746 -0.607229 -0.494507 0.410761 -0.481156 -0.326991 0.293910 -0.643379 0.471959 -0.378148 -0.404012 -0.224603 -0.225760 -0.240201 0.283398 0.270731 0.263443 0.209656 0.216053 0.228706 0.209312 0.226382 0.228200 0.228282 0.245767 0.298548 0.273255 0.236508 0.239695 0.236127 0.235019 0.223508 0.227170 0.229362 0.00000 6.80633982e-01 -2.15970500e-01 -9.08339950e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7300 -0.5489 -2.3088 2.9368 -175.7303 -155.0767 -165.9363 1.3279 16.4681 -1.4401 -10.1492 10.5044 -0.3552 1.3279 16.4681 -1.4401 454.1954 36.8683 -244.0559 119.4238 19.1769 -125.2090 146.5682 -8.8852 -87.4360 -10.4194 -17404.3444 -2780.1916 -2492.9891 -78.9486 1891.4509 -147.6793 399.0245 1377.1197 449.1666 -3513.5331 -3286.5840 -885.5153 181.1164 483.6092 -105.2049 0 -1025.177538 6.729E-9 1.04E-5 -7.5456964,7.8097468,-0.2640504,0.9872979,12.2436654,-1.0706984 C01 [X(C20H20Br2O3)] 0.680634 -0.2159705 -0.90834 @ 0.000008047 0.000004505 -0.000000604 0.000001330 0.000001368 0.000005180 0.000028405 0.000009617 -0.000016138 -0.000009909 0.000004894 -0.000009197 0.000002333 0.000012269 0.000005476 -0.000006014 -0.000031386 -0.000030049 0.000014233 0.000017548 -0.000013989 -0.000010886 0.000018946 0.000030554 -0.000009691 0.000008766 0.000007980 -0.000000005 0.000008236 0.000005314 0.000017033 -0.000003692 0.000007842 -0.000003313 -0.000022645 0.000013637 -0.000019957 0.000004886 -0.000017665 -0.000021082 -0.000009399 0.000018090 0.000008603 0.000048656 -0.000030763 -0.000017386 -0.000020656 0.000009073 0.000012953 -0.000024114 0.000006684 -0.000000634 -0.000013440 -0.000006491 0.000004800 0.000004172 -0.000002588 -0.000004075 -0.000004032 0.000005447 -0.000000881 0.000003687 0.000003299 0.000003603 -0.000003842 0.000002210 -0.000003712 -0.000001992 0.000003276 -0.000000898 -0.000001049 0.000001475 -0.000001920 -0.000000089 -0.000002012 -0.000009462 0.000001356 -0.000001310 0.000000259 -0.000001364 0.000001215 0.000003273 -0.000002630 0.000000173 0.000002261 0.000002725 -0.000001533 -0.000000629 0.000000644 -0.000000021 0.000000971 0.000004293 -0.000003689 0.000004638 -0.000002189 -0.000003212 -0.000000224 0.000002120 -0.000002967 -0.000000161 0.000004687 -0.000000519 0.000002428 0.000000804 0.000000361 0.000005500 -0.000000478 -0.000001801 0.000007037 -0.000001511 0.000002010 -0.000001426 -0.000001817 0.000000582 0.000001299 -0.000003764 0.000004543 0.000002051 -0.000002652 0.000003025 0.000000652 -0.000002306 -0.000000390 -0.000001453 -0.000003539 0.000002760 -0.000002962 -0.000001348 0.000000869 -0.000002387 -0.000002231 0.000002767 -0.000002642 -0.000002014 0.000001095 448.02019999999976 AuxInfo=1/0/N:9,10,25,23,24,21,22,19,16,11,17,14,20,15,18,7,13,8,12,6,1,2,4,5,3/E:(1,2)(4,5)(6,7)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,19.3,23.1/rA:45BrBrOO1OCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s5s15;s5s16;s18;s19;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000191095 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H20Br2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 448.02019999999976 0 1 AuxInfo=1/0/N:9,10,25,23,24,21,22,19,16,11,17,14,20,15,18,7,13,8,12,6,1,2,4,5,3/E:(1,2)(4,5)(6,7)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,19.3,23.1/rA:45BrBrOO1OCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s5s15;s5s16;s18;s19;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4955.inp" -scrdir="/scratch/" chk=000191095-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 000191095 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 79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000051 0.082235 0.025794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.878948e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1969.8580977218 292 670 292 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 448.02019999999976 AuxInfo=1/0/N:9,10,25,23,24,21,22,19,16,11,17,14,20,15,18,7,13,8,12,6,1,2,4,5,3/E:(1,2)(4,5)(6,7)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,19.3,23.1/rA:45BrBrOO1OCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s5s15;s5s16;s18;s19;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.281781 0.000000 7.343889 6.441386 0.000000 7.030371 5.169696 2.340274 0.000000 11.710279 10.463355 4.553930 5.361322 0.000000 5.497336 4.773203 3.699269 3.201425 6.879890 0.000000 4.335842 3.361408 3.774321 3.033139 7.647337 1.544655 0.000000 5.450432 4.748071 2.365401 2.452693 6.296630 1.559093 1.561945 0.000000 6.681520 5.365290 4.243154 3.134784 6.518882 1.527207 2.621192 2.671672 0.000000 5.572228 5.656119 4.641533 4.648815 7.573103 1.528629 2.658675 2.615359 2.560438 0.000000 2.906596 2.935213 4.767879 4.372540 8.916291 2.653401 1.479564 2.625484 3.910425 3.103930 0.000000 6.559563 5.300484 1.398970 1.258012 5.260828 2.661307 2.614941 1.486171 3.104749 3.911804 3.832457 0.000000 1.957758 1.948870 5.808680 5.166865 10.049989 3.870621 2.534229 3.834631 4.928788 4.356625 1.357021 4.835290 0.000000 8.638906 7.406293 1.512729 2.770236 3.736440 4.994917 5.051257 3.768779 5.222920 6.034765 6.122289 2.468862 7.052115 0.000000 9.728702 8.406142 2.488900 3.361592 2.286418 5.384347 5.806040 4.482705 5.278869 6.336295 7.030883 3.238054 8.062928 1.496476 0.000000 10.088676 8.450126 3.356045 3.298076 2.284223 5.323733 5.902061 4.784824 4.806721 6.358110 7.280235 3.563824 8.291945 2.642336 1.455527 0.000000 10.793471 9.693803 3.480768 4.709462 1.403920 6.368089 6.941570 5.513671 6.287625 7.104678 8.107954 4.436346 9.211144 2.572752 1.385273 2.277455 0.000000 11.288480 9.745135 4.470452 4.634009 1.421701 6.282068 7.059652 5.890197 5.661447 7.129212 8.436460 4.804837 9.514750 3.742226 2.289405 1.382178 2.266824 0.000000 12.347250 10.674358 5.860057 5.711647 2.476926 7.127860 8.036079 7.000027 6.252141 7.907586 9.459488 6.013151 10.530069 5.212578 3.786195 2.669788 3.664029 1.504440 0.000000 12.048120 10.124368 6.216568 5.490539 3.809226 6.832135 7.719532 6.941852 5.704520 7.707038 9.186227 6.020623 10.167062 5.730912 4.496586 3.101148 4.775150 2.516552 1.524257 0.000000 11.351314 9.542254 6.177965 5.312451 4.528966 6.025831 7.062414 6.427317 4.768651 6.777237 8.501661 5.769493 9.502334 6.037054 4.945569 3.588931 5.356039 3.267590 2.555656 1.418437 0.000000 12.660236 10.436313 7.012553 5.975332 4.754152 7.687752 8.395742 7.761526 6.493041 8.710134 9.875233 6.727609 10.729921 6.372977 5.255442 3.849321 5.648015 3.464909 2.556889 1.416601 2.439334 0.000000 11.307468 9.289264 6.937944 5.649444 5.866097 6.201250 7.153907 6.819696 4.763401 6.999698 8.569055 6.272508 9.442741 6.907001 5.997585 4.613300 6.592730 4.537726 3.857349 2.460525 1.412465 2.821104 0.000000 12.623545 10.207143 7.692854 6.278558 6.043486 7.829281 8.475558 8.092350 6.492392 8.888098 9.936100 7.166010 10.679614 7.204110 6.257303 4.820260 6.833937 4.683519 3.859621 2.460712 2.821590 1.414132 2.444351 0.000000 11.964159 9.636620 7.661572 6.127653 6.518001 7.140511 7.886069 7.657829 5.694143 8.097885 9.310646 6.958539 10.053454 7.449264 6.586151 5.148444 7.248638 5.125632 4.371203 2.847036 2.449950 2.449819 1.414853 1.413437 0.000000 4.715167 2.879213 4.032806 2.649990 7.730395 2.230012 1.095642 2.230684 2.717873 3.560087 2.190888 2.710505 2.766585 5.075374 5.825099 5.769576 7.076560 6.998236 7.918805 7.462426 6.864940 7.969323 6.822795 7.935252 7.382014 0.000000 5.382570 5.299572 2.443361 3.342695 6.500895 2.257450 2.283618 1.093490 3.560437 2.723769 2.815303 2.173577 4.066597 3.954262 4.750114 5.306475 5.598194 6.323680 7.513680 7.635962 7.159914 8.545787 7.675502 8.985277 8.585213 3.141509 0.000000 6.932785 5.127380 4.036047 2.394523 6.268883 2.193267 2.758811 2.830621 1.102131 3.521541 4.182740 2.784545 5.048601 4.789638 4.879706 4.300371 6.027195 5.289781 5.903676 5.261858 4.491456 5.867772 4.421756 5.817203 5.138798 2.446866 3.871357 0.000000 7.604627 6.449278 4.281105 3.533785 5.823663 2.177792 3.522002 3.146779 1.106779 2.816143 4.792039 3.408733 5.912120 5.152355 4.923451 4.359565 5.757172 4.994721 5.480022 5.017627 4.013074 5.975826 4.202178 6.108015 5.319185 3.725964 3.875583 1.786433 0.000000 6.681435 5.359744 5.323917 4.072809 7.494248 2.166703 3.094290 3.557197 1.105966 2.818543 4.155932 4.137805 5.014569 6.311899 6.351798 5.781734 7.347804 6.567816 6.996451 6.281615 5.196204 6.996080 4.921679 6.797875 5.817879 3.118613 4.400953 1.792248 1.789970 0.000000 6.642580 6.693652 4.717031 4.956000 7.020758 2.170354 3.553785 3.120479 2.777980 1.105358 4.157011 4.189706 5.440561 6.017870 6.085215 6.062334 6.682060 6.644917 7.338162 7.232223 6.277654 8.351483 6.631701 8.624809 7.843527 4.385243 3.148588 3.794899 2.578492 3.121515 0.000000 5.052948 5.698313 4.695761 5.082376 7.989304 2.208160 2.858011 2.736213 3.529120 1.104046 2.859529 4.161884 4.117727 6.177002 6.651735 6.898091 7.366104 7.705188 8.611228 8.544598 7.703567 9.566796 8.013740 9.822042 9.101546 3.913133 2.433188 4.379293 3.811986 3.853407 1.780401 0.000000 5.477911 5.623487 5.659563 5.368165 8.487579 2.177326 3.107448 3.508133 2.860196 1.106158 3.339850 4.794862 4.388176 7.026797 7.301140 7.190771 8.103004 7.941574 8.594803 8.240704 7.186289 9.191928 7.216765 9.219566 8.294531 3.882038 3.721653 3.865685 3.229363 2.671603 1.788639 1.787430 0.000000 2.941790 3.920099 4.960618 5.024855 9.076991 2.910401 2.211422 2.876709 4.347176 2.841221 1.098188 4.254764 2.087199 6.413849 7.295813 7.659376 8.240050 8.731863 9.781903 9.626098 8.912184 10.434491 9.082387 10.583364 9.941100 3.147357 2.673385 4.818698 5.066804 4.613453 3.845845 2.236198 3.133309 0.000000 8.958080 7.989652 2.060481 3.746808 4.096235 5.754075 5.726885 4.399600 6.162097 6.663612 6.624490 3.279087 7.526810 1.100584 2.165792 3.530482 2.745831 4.433132 5.934117 6.626217 7.006331 7.276119 7.945542 8.186041 8.494768 5.845521 4.340513 5.802867 6.086946 7.256251 6.640826 6.647131 7.703017 6.807751 0.000000 8.537859 6.952824 2.123538 2.415001 4.388833 5.200807 5.020894 3.997936 5.323635 6.427493 6.113834 2.563761 6.880963 1.103659 2.161893 2.889704 3.380452 4.140387 5.515236 5.825230 6.182194 6.242035 6.889941 6.944717 7.247380 4.818579 4.378405 4.691522 5.418207 6.356250 6.548629 6.624933 7.338408 6.575917 1.813135 0.000000 9.634876 7.737237 3.520258 2.702702 3.337981 4.921858 5.408043 4.528852 4.226126 6.111504 6.842672 3.304120 7.764155 3.010729 2.270954 1.087633 3.327014 2.210225 3.104564 2.988680 3.292140 3.528442 4.033591 4.230005 4.453401 5.113133 5.244650 3.543106 3.933445 5.129267 5.943817 6.745643 6.840865 7.351599 4.043153 2.930798 0.000000 11.156243 10.298674 3.903614 5.499732 2.118584 7.000707 7.532773 6.037257 7.094979 7.612669 8.579886 5.063288 9.692702 3.056481 2.277902 3.356580 1.086849 3.271973 4.567720 5.784473 6.365083 6.665538 7.633140 7.887369 8.318366 7.762352 5.936708 6.910924 6.570815 8.169997 7.170726 7.739536 8.657400 8.608794 2.825857 3.954798 4.388603 0.000000 12.663611 11.207784 6.257941 6.334223 2.679114 7.312009 8.377226 7.289629 6.469921 7.891934 9.759572 6.468287 10.905471 5.771263 4.319067 3.378935 3.969045 2.133899 1.108093 2.174039 2.763099 3.373066 4.133926 4.566439 4.873458 8.382177 7.711567 6.303015 5.565233 7.174016 7.190934 8.589164 8.563846 9.977597 6.430730 6.232243 3.902927 4.739352 0.000000 13.266221 11.501984 6.587600 6.472697 2.778412 8.146714 8.974869 7.922571 7.286977 8.971098 10.399922 6.834170 11.437042 5.735894 4.304122 3.319175 4.023946 2.140233 1.107762 2.169907 3.442671 2.666255 4.614705 4.068804 4.867597 8.806661 8.421098 6.865041 6.556806 8.037375 8.417340 9.646824 9.677254 10.746853 6.356794 5.972206 3.795286 4.823172 1.771642 0.000000 11.012808 9.499424 5.856868 5.307463 4.312504 5.557840 6.755351 6.017400 4.414285 6.112815 8.141731 5.528561 9.238354 5.894645 4.801517 3.627869 5.098529 3.257027 2.754279 2.177868 1.097139 3.433614 2.177869 3.918728 3.443090 6.727733 6.641206 4.376511 3.486433 4.880671 5.486584 7.014477 6.554538 8.429260 6.814113 6.215806 3.521297 6.032709 2.608137 3.785914 0.000000 13.310643 11.044758 7.340829 6.439790 4.725613 8.451644 9.071401 8.359607 7.350373 9.519595 10.544211 7.201477 11.380340 6.493359 5.355670 4.075566 5.632326 3.602864 2.758248 2.176792 3.434171 1.096903 3.918004 2.178116 3.441918 8.625050 9.100940 6.671511 6.858127 7.927973 9.169559 10.317494 10.069687 11.110286 7.299991 6.320889 3.907006 6.585946 3.671098 2.430355 4.340596 0.000000 10.935233 9.046407 7.211757 5.894597 6.576739 5.892629 6.926602 6.742422 4.406722 6.544686 8.268747 6.429331 9.132044 7.398781 6.594539 5.298395 7.225963 5.309808 4.731437 3.450644 2.176902 3.917113 1.096020 3.438770 2.180338 6.653876 7.596511 4.251266 3.863643 4.349325 6.183415 7.608218 6.616021 8.748138 8.447755 7.420881 4.695092 8.239461 4.854253 5.574348 2.505212 5.014015 0.000000 13.249621 10.659916 8.462773 6.932988 6.854732 8.678885 9.202550 8.898399 7.349370 9.806460 10.645664 7.915893 11.297095 7.884454 7.008571 5.614623 7.612148 5.528716 4.733540 3.450001 3.917347 2.177848 3.439172 1.095770 2.179508 8.570100 9.822517 6.592963 7.061044 7.616330 9.606820 10.733825 10.114096 11.357436 8.844527 7.508967 4.991178 8.652872 5.499618 4.757309 5.014486 2.504474 4.346977 0.000000 12.112280 9.669305 8.411313 6.688000 7.587762 7.548221 8.217326 8.185232 6.058524 8.501903 9.586989 7.578843 10.223845 8.278898 7.524542 6.110078 8.265328 6.186224 5.466919 3.942758 3.443500 3.443792 2.182180 2.181035 1.095722 7.639984 9.163256 5.499417 5.815416 6.001305 8.330341 9.536849 8.571498 10.272964 9.347113 8.000822 5.324958 9.342142 5.948994 5.943050 4.348711 4.347819 2.514014 2.513679 0.000000 C20H20Br2O3 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 0 448.02019999999976 AuxInfo=1/0/N:9,10,25,23,24,21,22,19,16,11,17,14,20,15,18,7,13,8,12,6,1,2,4,5,3/E:(1,2)(4,5)(6,7)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,19.3,23.1/rA:45BrBrOO1OCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s3s4s8;s1s2s11;s3;s14;s15;s5s15;s5s16;s18;s19;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2578170 0.0528381 0.0486179 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88965 LenC2= 15119 LenP2D= 46021. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 292 RedAO= T EigKep= 1.14D-03 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 280 281 281 281 281 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1024.75140182186 -1024.15499198422 0.596409837637 -1024.59808873106 -0.443096746837 -1024.93261964266 -0.334530911603 -1025.13233847955 -0.199718836883 -1025.16341340084 -0.031074921290 -1025.17481859948 -0.011405198643 -1025.17718403039 -0.002365430912 -1025.17747186651 -0.000287836118 -1025.17750111295 -0.000029246436 -1025.17750418048 -0.000003067538 -1025.17750445549 -0.000000275003 -1025.17750451648 -0.000000060997 -1025.17750452919 -0.000000012705 -1025.17750453023 -0.000000001041 -1025.17750453026 -0.000000000029 -1025.17750453027 -0.000000000011 -1025.17750453 17 1.002420826006e+03 -6.317011371983e+03 2.319554943726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278416 IEndB= 278416 NGot= 402653184 MDV= 402476965 LenX= 402476965 LenY= 402391260 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652438 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= 730000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 137 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 4.56D+02 1.06D+01. AX will form 137 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.37D+02 2.54D+00. 135 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 5.60D-01 1.60D-01. 135 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 5.37D-04 3.29D-03. 97 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.12D-07 4.49D-05. 9 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 9.49D-12 2.95D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 2.23D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 651 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.680 -11.189 254.501 -9.621 -17.228 204.113 482.178 -36.502 473.488 -17.270 -69.730 385.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8201.900S 2017-10-23T04:43:05.000+02:00 -18.82811 -18.80675 -18.76122 -10.03191 -10.00282 -9.96449 -9.96178 -9.95483 -9.94707 -9.93911 -9.93555 -9.93371 -9.92280 -9.92041 -9.91927 -9.91048 -9.91011 -9.90944 -9.90910 -9.90908 -9.90359 -9.90225 -9.89145 -1.01528 -1.00537 -0.92915 -0.82349 -0.80031 -0.78406 -0.74700 -0.74508 -0.73045 -0.70343 -0.68564 -0.67777 -0.67629 -0.65712 -0.63378 -0.62203 -0.59427 -0.55012 -0.54425 -0.53610 -0.52368 -0.50857 -0.50661 -0.48559 -0.46718 -0.46035 -0.45561 -0.44126 -0.42427 -0.42159 -0.41735 -0.41378 -0.40543 -0.40082 -0.39401 -0.39250 -0.38804 -0.37944 -0.37664 -0.36960 -0.36668 -0.36274 -0.35479 -0.34966 -0.34533 -0.34442 -0.33850 -0.33459 -0.32283 -0.31727 -0.31531 -0.30781 -0.30499 -0.30215 -0.28589 -0.27904 -0.26574 -0.26272 -0.26079 -0.25339 -0.24603 -0.23166 -0.22979 -0.22521 -0.21364 -0.20300 -0.08590 -0.06436 -0.04496 -0.04244 -0.04026 -0.03540 -0.03237 0.00373 0.02387 0.04123 0.04528 0.06343 0.06599 0.06738 0.07027 0.07638 0.08127 0.08339 0.08783 0.09160 0.09553 0.10195 0.10726 0.11129 0.11614 0.12416 0.12887 0.13112 0.13656 0.13898 0.14022 0.14354 0.14877 0.15060 0.15366 0.16066 0.16310 0.16540 0.17265 0.17913 0.18346 0.18721 0.19187 0.19518 0.20543 0.20908 0.21473 0.22041 0.23072 0.23256 0.23955 0.24122 0.24324 0.25368 0.25826 0.26438 0.27328 0.27729 0.27958 0.28098 0.29035 0.29803 0.30257 0.30693 0.31526 0.31798 0.32951 0.33259 0.33386 0.34027 0.34375 0.34810 0.35784 0.36134 0.36526 0.36793 0.37018 0.37603 0.37797 0.37981 0.38484 0.38814 0.39212 0.39903 0.40215 0.40625 0.41513 0.41818 0.42420 0.42827 0.43366 0.43914 0.44530 0.44581 0.44866 0.45261 0.46316 0.46618 0.46924 0.47574 0.48258 0.48688 0.48851 0.49416 0.49950 0.50360 0.51455 0.51965 0.52344 0.52926 0.55578 0.55981 0.57211 0.59066 0.59644 0.61055 0.61580 0.63086 0.63805 0.65139 0.65989 0.66412 0.66850 0.69558 0.71259 0.72833 0.73891 0.75162 0.76049 0.79245 0.79520 0.82219 0.83215 0.84192 0.84561 0.86964 0.87708 0.88716 0.90011 0.91184 0.91502 0.93480 0.94210 0.95232 0.97394 0.97790 0.99592 1.00692 1.01431 1.02739 1.03196 1.03477 1.05925 1.08667 1.09074 1.10340 1.10866 1.11747 1.12985 1.13395 1.14556 1.16101 1.17510 1.21434 1.23921 1.25873 1.28273 1.28846 1.29983 1.31380 1.37474 1.39771 1.40671 1.42720 1.50574 1.70242 1.72605 1.78034 7.17537 7.67303 22.29357 22.32117 22.39664 22.41012 22.47789 22.51086 22.53544 22.55004 22.56852 22.60820 22.62696 22.63312 22.63925 22.65367 22.65949 22.66663 22.67329 22.69724 22.74900 22.77326 41.49863 41.52093 41.57490 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 Br Br O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.081182 0.075534 -0.259640 -0.274256 -0.230262 0.314929 -0.277298 -0.378630 -0.735234 -0.727127 0.163552 0.287459 -0.607276 -0.494244 0.410763 -0.481069 -0.327108 0.293667 -0.643423 0.471948 -0.378063 -0.404022 -0.224569 -0.225791 -0.240217 0.283364 0.270777 0.263415 0.209660 0.216044 0.228708 0.209297 0.226382 0.228228 0.228273 0.245714 0.298649 0.273274 0.236541 0.239697 0.236136 0.235017 0.223495 0.227165 0.229360 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 Br Br O O O C C C C C C C C C C C C C C C C C C C C 0.081182 0.075534 -0.259640 -0.274256 -0.230262 0.314929 0.006066 -0.107854 -0.046115 -0.062739 0.391780 0.287459 -0.607276 -0.020258 0.410763 -0.182420 -0.053834 0.293667 -0.167186 0.471948 -0.141927 -0.169005 -0.001075 0.001373 -0.010857 0.00000 8.32006456e-01 -2.36927574e-01 7.65648832e-01 3.13679702e+02 -1.11892625e+01 2.54501179e+02 -9.62060167e+00 -1.72283865e+01 2.04113339e+02 -3.6561 -1.5103 -0.0003 0.0006 0.0006 1.8487 4.9366 9.1267 15.2467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.4521 8.7918 15.0444 16.7807 21.5374 31.1773 46.3013 54.0978 73.7500 78.0657 119.9377 133.4641 135.8111 157.7862 171.4927 182.1550 195.0319 205.3545 230.7984 234.9601 252.4446 256.5460 296.3104 316.0253 322.0467 339.6443 356.7695 371.9114 403.0167 413.0749 420.1996 467.6688 473.5761 494.4666 544.7847 578.2769 596.2235 611.2573 618.5934 625.4434 672.1051 686.2356 697.4210 704.7048 726.6520 746.4746 762.1196 779.5693 809.8256 815.4494 831.5512 851.8031 853.6996 869.0344 897.5914 898.7402 921.7077 938.2749 941.6050 958.9103 969.6293 974.7357 982.1256 990.7401 994.8214 995.6487 1014.3271 1027.2667 1043.5512 1081.2806 1083.1512 1086.4713 1117.4983 1124.1606 1127.6844 1153.0523 1164.7499 1171.6202 1175.7743 1188.4161 1213.4148 1217.8547 1221.7104 1247.3390 1269.3929 1283.0659 1321.9131 1329.8407 1336.3727 1351.7650 1383.5779 1388.9531 1389.6741 1399.2750 1413.3297 1440.7053 1453.8868 1462.3220 1464.2640 1470.2726 1482.2716 1485.8729 1488.7903 1549.5459 1595.6814 1607.2306 1615.8983 1616.5320 1621.4112 2976.3993 2977.0484 2980.8959 3021.8487 3038.2340 3061.4966 3071.3813 3081.4730 3100.1763 3116.4548 3117.9192 3118.2055 3120.2512 3133.9564 3134.3548 3145.7487 3152.6647 3163.6936 3236.4019 3249.8734 5.4036 7.4064 6.4781 5.3961 5.3033 6.8860 5.6918 5.3687 7.4867 5.3329 5.1421 5.7575 4.9206 1.6487 4.7723 2.6120 2.0227 2.0886 5.9792 3.8772 4.8038 3.0377 4.4892 2.3607 3.4974 4.8105 2.6484 2.7417 2.8087 3.6232 3.9530 3.5462 3.6405 4.1350 4.4989 4.6555 4.3126 3.8929 6.2513 4.4110 3.6306 4.1911 5.5462 1.7196 2.2688 5.8566 2.0105 2.5320 3.6969 3.9710 3.7130 1.2574 1.8399 1.3560 3.4347 3.3079 1.6117 1.8102 2.2972 1.4738 2.2708 1.3898 1.6173 5.9777 1.3625 2.4104 1.6205 2.2144 1.8623 1.4295 1.5845 3.9209 2.0461 2.2506 2.5558 3.4525 1.3380 1.1300 1.1292 1.1266 1.9866 1.6523 1.5032 1.3147 1.4587 1.8972 1.6016 1.4832 1.4956 1.4511 8.3640 1.2911 3.6210 1.4637 2.0026 2.1744 1.1237 1.0520 1.1286 1.0490 1.1045 2.3278 1.0630 6.2087 6.1249 7.0855 7.6759 6.7690 8.4643 1.0592 1.0370 1.0364 1.1003 1.0598 1.0990 1.0990 1.0989 1.0985 1.1061 1.0865 1.0891 1.0875 1.0885 1.0914 1.0961 1.0889 1.1016 1.0986 1.1007 0.0000 0.0003 0.0009 0.0009 0.0014 0.0039 0.0072 0.0093 0.0240 0.0191 0.0436 0.0604 0.0535 0.0242 0.0827 0.0511 0.0453 0.0519 0.1877 0.1261 0.1804 0.1178 0.2322 0.1389 0.2137 0.3270 0.1986 0.2234 0.2688 0.3643 0.4112 0.4570 0.4810 0.5957 0.7867 0.9173 0.9033 0.8570 1.4094 1.0166 0.9663 1.1629 1.5894 0.5031 0.7058 1.9228 0.6880 0.9066 1.4285 1.5558 1.5127 0.5375 0.7900 0.6034 1.6304 1.5742 0.8067 0.9390 1.2000 0.7984 1.2579 0.7780 0.9192 3.4571 0.7945 1.4079 0.9823 1.3768 1.1949 0.9847 1.0953 2.7269 1.5055 1.6757 1.9149 2.7044 1.0695 0.9139 0.9197 0.9375 1.7233 1.4439 1.3219 1.2052 1.3848 1.8402 1.6490 1.5455 1.5737 1.5623 9.4334 1.4675 4.1201 1.6885 2.3569 2.6591 1.3995 1.3254 1.4257 1.3361 1.4298 3.0280 1.3883 8.7834 9.1885 10.7839 11.8088 10.4218 13.1107 5.5285 5.4152 5.4259 5.9197 5.7637 6.0688 6.1081 6.1478 6.2206 6.3297 6.2229 6.2390 6.2380 6.2991 6.3173 6.3906 6.3768 6.4960 6.7799 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