Gaussian 09 GINC-KIMIK2019 CBGUSER 000272084 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 424.09179999999975 0 1 AuxInfo=1/0/N:21,22,19,27,25,26,23,24,15,17,18,20,13,11,10,12,16,14,1,8,9,7,6,3,5,2,4/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,17.3,20.1,21.1,22.1/rA:48BrOOOOOO1O1O1CCCCCCC3C3C3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s2s11;s2s6s12;s1s13;s4s7;s3s8;s5s9;s6;s16;s17;s18;s20;s20;s23;s24;s25s26;s10;s11;s12;s13;s14;s15;s15;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21547.inp" -scrdir="/scratch/" chk=000272084.chk nprocshared=4 mem=7GB #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 000272084 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 79 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 15 13 14 10 17 11 16 12 18 14 19 16 17 18 11 12 28 13 29 14 30 15 31 32 33 34 20 21 22 35 36 37 23 24 38 39 40 41 42 43 25 44 26 45 27 46 27 47 48 1.9603 1.4503 1.4234 1.4551 1.3881 1.4495 1.3945 1.453 1.3936 1.4266 1.4456 1.2073 1.2057 1.2038 1.5395 1.5402 1.1203 1.5458 1.1183 1.5468 1.1273 1.5174 1.1159 1.1112 1.1077 1.1066 1.4783 1.4858 1.4845 1.0928 1.0971 1.096 1.4049 1.4035 1.1035 1.1015 1.1026 1.1034 1.102 1.1035 1.3965 1.0937 1.3963 1.093 1.3992 1.0896 1.3998 1.0892 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 13 10 11 12 14 3 3 3 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 2 2 2 11 11 15 2 2 2 6 6 12 1 1 1 13 13 33 4 4 7 3 3 8 5 5 9 6 6 6 35 35 36 16 16 23 17 17 17 38 38 39 18 18 18 41 41 42 20 20 25 20 20 26 23 23 27 24 24 27 25 25 26 2 3 4 5 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 17 16 18 19 11 12 28 12 28 28 10 13 29 13 29 29 10 14 30 14 30 30 11 15 31 15 31 31 6 12 32 12 32 32 13 33 34 33 34 34 7 20 20 8 21 21 9 22 22 35 36 37 36 37 37 23 24 24 38 39 40 39 40 40 41 42 43 42 43 43 25 44 44 26 45 45 27 46 46 27 47 47 26 48 48 115.64 118.3633 117.3698 118.2906 114.5686 107.8785 103.758 109.6488 113.4539 110.7429 111.0419 108.8289 105.6427 109.9289 110.2965 110.102 111.9133 105.8995 104.3852 110.3926 116.9942 109.4985 109.422 104.2192 104.5167 109.5735 112.7484 111.2269 113.8386 109.0087 115.8818 102.3272 103.1685 112.7679 113.9452 110.9338 106.7935 107.5749 111.372 111.0705 108.9226 120.4542 109.8995 129.6374 121.6435 108.0382 130.3158 121.2727 107.9598 130.7674 109.6702 110.2911 102.4729 111.5671 111.347 111.1302 117.9542 121.6443 120.4014 112.4459 110.7867 110.649 107.8871 107.5699 107.2942 110.6333 110.9447 112.6445 107.1214 107.3652 107.8965 119.6005 119.6824 120.7171 119.6139 119.7103 120.6757 120.0338 119.8732 120.0929 120.0497 119.9409 120.0094 120.3001 119.8492 119.8507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 14 14 14 13 13 13 17 17 17 10 10 16 16 16 11 11 18 18 18 12 12 19 19 19 14 14 14 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 4 4 4 10 10 10 29 29 29 5 5 5 10 10 10 30 30 30 2 2 2 11 11 11 31 31 31 4 4 7 7 3 3 3 8 8 8 5 5 5 9 9 9 16 16 24 24 16 16 23 23 20 20 44 44 20 20 45 45 23 23 46 46 24 24 47 47 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 13 13 13 14 14 14 10 10 10 17 17 11 11 11 16 16 12 12 12 18 18 14 14 14 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 15 31 6 12 32 11 12 28 8 21 10 13 29 7 20 10 14 30 9 22 2 12 32 35 36 37 4 13 29 4 13 29 4 13 29 5 14 30 5 14 30 5 14 30 2 15 31 2 15 31 2 15 31 2 6 32 2 6 32 2 6 32 1 33 34 1 33 34 1 33 34 23 24 23 24 38 39 40 38 39 40 41 42 43 41 42 43 25 44 25 44 26 45 26 45 27 46 27 46 27 47 27 47 26 48 26 48 25 48 25 48 -67.6619 173.8045 51.4497 -71.6199 44.163 168.7589 107.1296 -132.2371 -13.5561 0.6735 -179.8415 -92.3403 149.2309 28.3159 -3.674 177.3094 -108.8371 127.087 9.5975 -1.887 178.2067 -58.0333 178.2723 54.8886 -70.8881 52.367 170.7534 -46.8289 68.6294 -167.3786 -161.1812 -45.7229 78.2691 73.1693 -171.3724 -47.3804 148.4982 -95.716 29.4716 -94.7093 21.0765 146.2641 30.7806 146.5664 -88.246 -175.4638 -62.7178 66.555 67.0908 179.8368 -50.8904 -55.8489 56.897 -173.8301 97.8942 -143.0726 -20.4719 -18.7244 100.3088 -137.0905 -143.9503 -24.917 97.6836 -76.4004 42.408 164.0063 171.0362 -70.1553 51.4429 43.1212 161.9296 -76.4721 -172.6407 7.2504 8.4601 -171.6488 0.9601 121.7753 -119.3524 -179.6149 -58.7997 60.0726 -117.1867 124.0655 2.988 62.9191 -55.8288 -176.9063 -179.9215 0.1868 0.186 -179.7057 179.8264 -0.221 -0.2851 179.6675 -0.0025 -179.9112 179.8881 -0.0206 0.2007 -179.795 -179.7514 0.2529 -0.0811 179.9604 179.8274 -0.1311 -0.0188 179.9397 179.9768 -0.0647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20706 NPrTT= 105268 LenC2= 17633 LenP2D= 53677. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 313 RedAO= T EigKep= 9.63D-04 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00027 0.00295 0.00431 0.00532 0.00573 0.00642 0.00948 0.01004 0.01069 0.01206 0.01365 0.01735 0.01828 0.02032 0.02078 0.02087 0.02095 0.02106 0.02110 0.02112 0.02120 0.02233 0.02447 0.02917 0.03233 0.03851 0.04282 0.04333 0.04517 0.04732 0.05122 0.05234 0.05391 0.05469 0.05711 0.05752 0.06057 0.06220 0.06542 0.06703 0.07167 0.07536 0.07576 0.07618 0.07817 0.08080 0.09396 0.09964 0.10519 0.10608 0.11217 0.13852 0.14987 0.15408 0.15728 0.15910 0.15947 0.15980 0.15997 0.16000 0.16000 0.16000 0.16007 0.16017 0.16059 0.16251 0.16308 0.16475 0.16640 0.16773 0.18050 0.18778 0.19347 0.19734 0.21997 0.22001 0.22107 0.22428 0.23522 0.24319 0.24516 0.25032 0.25090 0.25137 0.25276 0.25890 0.26579 0.26911 0.27752 0.27882 0.28242 0.29500 0.29890 0.30669 0.30909 0.31166 0.31700 0.31831 0.32048 0.32504 0.32521 0.32857 0.32955 0.32966 0.33316 0.33400 0.33458 0.33503 0.33733 0.34055 0.34138 0.34349 0.34387 0.34477 0.34505 0.34756 0.34865 0.34905 0.35152 0.37005 0.37605 0.38904 0.38956 0.39529 0.41441 0.41758 0.42049 0.45155 0.45548 0.45827 0.45994 0.46572 0.47909 0.48665 0.91350 1.01586 1.02511 RFO step: Lambda=-5.30783669D-08. 1 2 0.00111776 0.00000072 0.00000040 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.82933 2.80215 2.77300 2.80369 2.66938 2.79485 2.67427 2.81626 2.67241 2.72863 2.78898 2.36860 2.35707 2.35844 2.91508 2.92000 2.08679 2.91980 2.09101 2.91285 2.08528 2.86986 2.09033 2.09484 2.07944 2.07621 2.80813 2.85404 2.85206 2.09583 2.08772 2.07882 2.68243 2.68234 2.08229 2.08833 2.07769 2.08909 2.07840 2.08134 2.66263 2.06897 2.66510 2.06658 2.67513 2.06948 2.67480 2.06976 2.07068 1.98002 2.03700 2.01709 2.02402 1.96935 1.90866 1.86562 1.89786 1.93747 1.92808 1.92466 1.92163 1.89158 1.91691 1.91755 1.89005 1.92628 1.86989 1.83523 1.91679 2.00266 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-0.00025 -0.00031 -0.00027 0.00019 0.00019 0.00019 -0.00015 -0.00011 -0.00005 -0.00005 -0.00001 0.00005 -0.00015 -0.00010 -0.00005 0.00010 0.00001 0.00007 0.00003 -0.00007 -0.00001 0.00012 0.00002 0.00008 0.00006 0.00005 0.00005 0.00004 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00007 0.00017 0.00011 0.00008 0.00017 0.00011 0.00007 0.00016 0.00010 -0.00009 -0.00007 -0.00009 -0.00003 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00031 0.00032 0.00028 0.00029 -0.00069 -0.00088 -0.00083 -0.00013 -0.00032 -0.00027 -0.00015 0.00008 -0.00030 -0.00066 -0.00044 -0.00082 0.00008 0.00001 0.00006 -0.00001 -0.00007 -0.00002 -0.00005 0.00000 -0.00004 -0.00001 0.00003 0.00006 0.00002 0.00008 -0.00004 0.00003 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00003 -0.00005 -0.00003 3.82933 2.80212 2.77309 2.80364 2.66937 2.79479 2.67422 2.81621 2.67244 2.72857 2.78897 2.36858 2.35705 2.35842 2.91507 2.92001 2.08680 2.91979 2.09103 2.91284 2.08529 2.86989 2.09033 2.09484 2.07944 2.07621 2.80816 2.85404 2.85203 2.09583 2.08771 2.07882 2.68243 2.68235 2.08229 2.08832 2.07768 2.08915 2.07839 2.08130 2.66263 2.06897 2.66510 2.06657 2.67512 2.06948 2.67480 2.06976 2.07068 1.98004 2.03707 2.01687 2.02400 1.96939 1.90863 1.86555 1.89786 1.93745 1.92813 1.92472 1.92162 1.89160 1.91683 1.91761 1.89007 1.92629 1.86994 1.83512 1.91681 2.00267 1.90917 1.92697 1.85122 1.86855 1.91918 1.96167 1.90980 1.95022 1.96318 1.96806 1.79580 1.86513 1.95262 1.92052 1.94451 1.83572 1.83628 1.94938 1.94413 1.94793 2.12874 1.95505 2.19922 2.15207 1.91341 2.21768 2.14064 1.92112 2.22126 1.93003 1.93622 1.84046 1.91155 1.91756 1.92716 2.05585 2.13351 2.09383 1.92914 1.91119 1.91449 1.87527 1.92965 1.90350 1.90465 1.91548 1.93674 1.89617 1.87869 1.93115 2.09448 2.07143 2.11726 2.09090 2.08454 2.10774 2.09451 2.09306 2.09561 2.09712 2.09216 2.09390 2.09553 2.09399 2.09366 -1.14079 3.04439 0.92246 -1.17161 0.93917 3.00745 1.74271 -2.44173 -0.36403 0.00940 -3.12565 -1.48117 2.70415 0.59855 -0.03398 3.12647 -1.53577 2.60943 0.53619 -0.05161 3.07189 -1.09373 3.02066 0.91754 -1.05644 1.06814 -3.12838 -0.97890 1.10318 -3.07488 -3.03305 -0.95096 1.15416 1.10930 -3.09180 -0.98668 2.90934 -1.34391 0.83243 -1.29367 0.73627 2.91261 0.84914 2.87908 -1.22777 -3.04961 -1.01329 1.16411 1.13321 -3.11365 -0.93625 -0.94989 1.08643 -3.01936 1.33295 -2.78443 -0.66092 -0.71687 1.44893 -2.71074 -2.88381 -0.71801 1.40550 -1.28897 0.75831 2.94961 2.96828 -1.26762 0.92368 0.81330 2.86058 -1.23131 -3.13480 0.00795 0.02657 -3.11386 -0.77275 1.28990 -2.90493 2.37570 -1.84484 0.24351 -1.40407 2.80310 0.66330 1.71838 -0.35764 -2.49743 -3.13870 0.00751 0.00175 -3.13522 3.13715 -0.00710 -0.00326 3.13568 0.00079 -3.13868 3.13764 -0.00183 0.00222 -3.14050 -3.13668 0.00378 -0.00184 -3.14151 3.13763 -0.00204 0.00033 3.14000 -3.14014 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000010 0.006766 0.001118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.013779e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 15 13 14 10 17 11 16 12 18 14 19 16 17 18 11 12 28 13 29 14 30 15 31 32 33 34 20 21 22 35 36 37 23 24 38 39 40 41 42 43 25 44 26 45 27 46 27 47 48 2.0264 1.4828 1.4674 1.4836 1.4126 1.479 1.4152 1.4903 1.4142 1.4439 1.4759 1.2534 1.2473 1.248 1.5426 1.5452 1.1043 1.5451 1.1065 1.5414 1.1035 1.5187 1.1062 1.1085 1.1004 1.0987 1.486 1.5103 1.5092 1.1091 1.1048 1.1001 1.4195 1.4194 1.1019 1.1051 1.0995 1.1055 1.0998 1.1014 1.409 1.0949 1.4103 1.0936 1.4156 1.0951 1.4154 1.0953 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 13 10 11 12 14 3 3 3 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 2 2 2 11 11 15 2 2 2 6 6 12 1 1 1 13 13 33 4 4 7 3 3 8 5 5 9 6 6 6 35 35 36 16 16 23 17 17 17 38 38 39 18 18 18 41 41 42 20 20 25 20 20 26 23 23 27 24 24 27 25 25 26 2 3 4 5 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 17 16 18 19 11 12 28 12 28 28 10 13 29 13 29 29 10 14 30 14 30 30 11 15 31 15 31 31 6 12 32 12 32 32 13 33 34 33 34 34 7 20 20 8 21 21 9 22 22 35 36 37 36 37 37 23 24 24 38 39 40 39 40 40 41 42 43 42 43 43 25 44 44 26 45 45 27 46 46 27 47 47 26 48 48 113.4469 116.7115 115.5705 115.9679 112.8357 109.3581 106.892 108.7394 111.0087 110.4708 110.2749 110.1016 108.3796 109.831 109.8678 108.2917 110.3677 107.1366 105.1511 109.8242 114.7438 109.3896 110.4034 106.0706 107.0582 109.9583 112.3962 109.426 111.7375 112.4787 112.7613 102.8927 106.8628 111.8797 110.039 111.412 105.1783 105.2114 111.691 111.3903 111.6087 121.9762 112.0118 126.002 123.3033 109.633 127.0627 122.6506 110.0732 127.2674 110.5828 110.936 105.4506 109.5244 109.8681 110.4186 117.7928 122.2387 119.9685 110.5328 109.5056 109.6902 107.4523 110.5551 109.0598 109.1341 109.7442 110.9633 108.6524 107.6471 110.6344 120.0043 118.6847 121.3105 119.7992 119.4357 120.7649 120.0065 119.9234 120.07 120.1561 119.8719 119.9719 120.0652 119.9768 119.9579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 14 14 14 13 13 13 17 17 17 10 10 16 16 16 11 11 18 18 18 12 12 19 19 19 14 14 14 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 4 4 4 10 10 10 29 29 29 5 5 5 10 10 10 30 30 30 2 2 2 11 11 11 31 31 31 4 4 7 7 3 3 3 8 8 8 5 5 5 9 9 9 16 16 24 24 16 16 23 23 20 20 44 44 20 20 45 45 23 23 46 46 24 24 47 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 13 13 13 14 14 14 10 10 10 17 17 11 11 11 16 16 12 12 12 18 18 14 14 14 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 15 31 6 12 32 11 12 28 8 21 10 13 29 7 20 10 14 30 9 22 2 12 32 35 36 37 4 13 29 4 13 29 4 13 29 5 14 30 5 14 30 5 14 30 2 15 31 2 15 31 2 15 31 2 6 32 2 6 32 2 6 32 1 33 34 1 33 34 1 33 34 23 24 23 24 38 39 40 38 39 40 41 42 43 41 42 43 25 44 25 44 26 45 26 45 27 46 27 46 27 47 27 47 26 48 26 48 25 48 25 -65.3625 174.4292 52.8566 -67.1229 53.8112 172.3169 99.8722 -139.8749 -20.8334 0.5722 -179.0837 -84.8541 154.9506 34.307 -1.9302 179.1519 -88.0858 149.4161 30.6293 -2.9597 176.0316 -62.6521 173.0887 52.5862 -60.5399 61.1892 -179.2539 -56.0783 63.2139 -176.1746 -173.778 -54.4858 66.1257 63.5666 -177.1412 -56.5296 166.6869 -77.0008 47.6908 -74.1231 42.1892 166.8808 48.6455 164.9578 -70.3506 -174.7329 -58.0602 66.6956 64.9261 -178.4012 -53.6454 -54.423 62.2496 -172.9945 76.3684 -159.5458 -37.8739 -41.0779 83.0079 -155.3202 -165.2341 -41.1483 80.5237 -73.8476 43.4521 169.0049 170.0721 -72.6283 52.9246 46.5977 163.8973 -70.5498 -179.6284 0.4373 1.5062 -178.4281 -44.2358 73.9561 -166.3929 136.1246 -105.6835 13.9675 -80.4388 160.6011 38.0216 98.494 -20.4661 -143.0456 -179.839 0.4296 0.0968 -179.6345 179.7493 -0.406 -0.1836 179.6612 0.0477 -179.8321 179.7718 -0.108 0.1261 -179.942 -179.7165 0.2153 -0.1055 -179.9944 179.7741 -0.1147 0.0182 179.9071 -179.9136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424.09179999999975 AuxInfo=1/0/N:21,22,19,27,25,26,23,24,15,17,18,20,13,11,10,12,16,14,1,8,9,7,6,3,5,2,4/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,17.3,20.1,21.1,22.1/rA:48BrOOOOOO1O1O1CCCCCCC3C3C3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s2s11;s2s6s12;s1s13;s4s7;s3s8;s5s9;s6;s16;s17;s18;s20;s20;s23;s24;s25s26;s10;s11;s12;s13;s14;s15;s15;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.282939 0.000000 5.554317 3.658829 0.000000 4.617501 3.618598 2.687494 0.000000 6.480565 3.242281 3.540667 4.568677 0.000000 4.485515 2.320356 3.409298 4.821299 3.467253 0.000000 6.300373 4.845498 4.192954 2.260311 4.803152 6.366069 0.000000 7.433160 5.546353 2.266388 3.339490 4.516951 5.575454 3.831957 0.000000 8.206784 5.099733 4.135794 6.061042 2.265562 4.304295 6.390242 4.701805 0.000000 5.392182 2.900927 1.455113 2.431376 2.389458 3.332403 3.388789 2.723791 3.646283 0.000000 4.297435 2.365198 2.421355 1.449493 3.283139 3.736951 2.685183 3.634218 5.024722 1.539525 0.000000 5.529301 2.518078 2.357002 3.796622 1.453011 2.330956 4.699928 3.927933 2.718947 1.540172 2.574827 0.000000 2.875892 1.450276 2.986516 2.387231 3.891535 2.957174 4.060291 4.793268 5.623904 2.531928 1.545807 2.909884 0.000000 4.474583 1.423366 3.314324 4.233018 2.370782 1.426635 5.387391 5.242265 3.866891 2.632003 2.900469 1.546808 2.432233 0.000000 1.960278 2.347142 4.359237 2.912637 5.151836 4.193287 4.366677 5.945132 7.056144 3.898090 2.550703 4.355959 1.517409 3.679405 0.000000 5.740211 4.715739 3.663113 1.394501 5.147315 6.069086 1.207341 3.465618 6.622505 3.240248 2.429854 4.692719 3.633775 5.315457 3.923577 0.000000 6.693366 4.996593 1.388071 3.154217 4.452170 4.735484 4.323672 1.205703 4.644046 2.441957 3.374359 3.512960 4.199095 4.659707 5.430643 3.735816 0.000000 7.799378 4.564784 4.251085 5.680101 1.393574 4.308078 5.750059 4.841154 1.203769 3.361851 4.522373 2.443899 5.201303 3.493866 6.519421 6.147395 4.899046 0.000000 4.085810 2.805815 4.702253 5.758956 4.669839 1.445577 7.395917 6.928273 5.582360 4.638911 4.724981 3.690531 3.572873 2.416593 4.406476 7.059956 6.033713 5.534342 0.000000 6.386095 5.931224 4.450051 2.352289 6.515713 7.126595 2.433127 3.922307 7.797727 4.424414 3.706482 5.932190 4.676367 6.558420 4.785650 1.478278 4.188343 7.447116 8.069936 0.000000 7.066297 5.844879 2.326294 4.125973 5.658633 5.185602 5.603603 2.445301 5.573755 3.701631 4.501796 4.541333 4.972821 5.486067 6.133849 4.824813 1.485813 6.036698 6.339431 4.949498 0.000000 8.699280 5.432206 5.536925 6.550937 2.328416 5.549178 6.153994 5.845416 2.446733 4.458407 5.388161 3.700588 6.167932 4.547082 7.320906 6.794764 6.109379 1.484482 6.650997 8.151548 7.350663 0.000000 7.695485 7.161616 5.592914 3.647828 7.408129 8.407370 2.927924 4.588367 8.607096 5.489323 4.883483 7.008193 5.984857 7.752501 6.049239 2.471030 5.126413 8.224779 9.402331 1.404863 5.902958 8.770396 0.000000 6.016386 6.128889 4.533780 2.696431 7.153505 7.103358 3.660525 4.351414 8.343122 4.869561 4.142509 6.315038 4.729290 6.792142 4.752340 2.516372 4.281854 8.123200 7.922607 1.403497 4.641394 9.002603 2.437015 0.000000 8.540973 8.348590 6.591934 4.769926 8.716995 9.495523 4.320214 5.499254 9.805141 6.691508 6.108792 8.226431 7.083901 8.957540 7.061738 3.757856 5.980361 9.504655 10.451079 2.421158 6.494804 10.098604 1.396501 2.804916 0.000000 7.071004 7.484670 5.725054 4.091114 8.502701 8.367685 4.844463 5.305000 9.575813 6.195511 5.536464 7.647122 6.064300 8.143849 5.991843 3.787354 5.278282 9.417666 9.147980 2.419949 5.380064 10.300467 2.804418 1.396279 2.427665 0.000000 8.266205 8.487982 6.647686 4.944938 9.201382 9.477432 5.107337 5.811499 10.243190 6.991701 6.379676 8.505080 7.116598 9.128500 7.036169 4.268549 6.045407 10.041459 10.337218 2.790778 6.263692 10.795008 2.421582 2.422064 1.399224 1.399779 0.000000 6.380166 3.832788 2.113926 2.815532 2.452185 4.330026 3.021248 2.271473 3.493723 1.120287 2.201562 2.205948 3.509475 3.520175 4.736786 3.142793 2.511122 3.141460 5.673857 4.335526 3.961584 4.041771 5.166029 5.035282 6.411004 6.306940 6.900966 0.000000 4.699743 2.606700 3.388073 2.111113 3.206727 4.371257 2.305897 4.245601 5.217672 2.191875 1.118346 2.988606 2.220487 3.247811 2.819753 2.540919 4.236205 4.480537 5.284386 3.978198 5.489041 5.053597 4.961032 4.685115 6.282064 6.066946 6.748075 2.469010 0.000000 6.169551 3.382082 2.372890 4.490073 2.126863 2.329960 5.536634 3.927142 2.261455 2.191340 3.466534 1.127297 3.697644 2.196147 5.200067 5.422406 3.371173 2.519299 3.753737 6.525544 4.157508 3.973037 7.598908 6.788691 8.738212 8.046875 8.935616 2.744218 4.034069 0.000000 2.964509 2.105418 2.613745 2.711751 4.319230 2.611856 4.729230 4.661314 5.683323 2.727918 2.209918 3.058107 1.115868 2.650313 2.217287 4.094183 3.827919 5.493122 3.228385 4.914572 4.301733 6.645016 6.287854 4.699649 7.263926 5.948011 7.118827 3.805305 3.147689 3.530525 0.000000 5.014945 1.983971 4.341701 5.138766 2.428589 2.120644 6.008536 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4.721686 2.990604 2.517293 2.888559 5.600414 4.233714 3.992757 4.019757 5.071890 4.987942 6.352843 6.286964 6.876356 0.000000 4.762333 2.620171 3.416155 2.126522 2.762098 4.328488 2.385756 4.252914 4.509709 2.162270 1.106516 2.816060 2.191292 3.239196 2.825855 2.568058 4.248280 3.776201 5.339415 4.007730 5.560614 4.362773 4.970611 4.759944 6.309727 6.145616 6.809091 2.481073 0.000000 6.483877 3.438965 2.568551 4.627985 2.134033 2.515097 5.228482 4.127046 2.382263 2.176571 3.485829 1.103484 3.861855 2.186234 5.346028 5.344818 3.605733 2.567437 3.912745 6.610920 4.528883 4.037273 7.599011 7.103045 8.852619 8.432773 9.224449 2.587413 3.850400 0.000000 3.011604 2.131226 2.547571 2.749695 4.279819 2.645150 4.788556 4.496223 5.811567 2.709031 2.178934 3.180739 1.106157 2.679103 2.185002 4.142981 3.671193 5.488812 3.300775 5.055826 4.222090 6.591522 6.425960 4.937821 7.464364 6.232761 7.383550 3.747218 3.097367 3.867408 0.000000 5.136087 2.026837 4.196909 5.252425 2.475575 2.122919 6.064019 6.186721 4.260257 3.507794 3.809726 2.185370 3.353209 1.108541 4.439653 6.186094 5.565748 3.649101 2.666837 7.561126 6.412203 4.529783 8.661255 7.987307 9.964250 9.386411 10.289342 4.294713 3.866750 2.667789 3.693739 0.000000 2.546522 2.553786 5.051010 3.477375 4.774023 4.817125 4.599362 6.409636 6.924509 4.311252 2.921388 4.606650 2.180025 3.992176 1.100393 4.321995 6.063875 6.083816 5.100633 5.308229 6.982837 6.550336 6.417312 5.534171 7.515981 6.778830 7.674142 5.035190 2.770003 5.665806 3.093926 4.449372 0.000000 2.545916 3.383236 4.507839 2.542793 5.515799 5.077020 4.289280 5.593584 7.326582 4.188880 2.759643 4.984461 2.174980 4.613955 1.098684 3.542004 5.228019 6.726883 5.501832 4.146300 5.955111 7.421427 5.403378 4.007635 6.321592 5.181577 6.228921 4.884606 3.116322 5.932196 2.612799 5.395394 1.818907 0.000000 5.065071 3.349988 5.187256 6.641793 4.852842 2.135202 8.028602 7.487633 6.242458 5.154790 5.420460 4.070084 4.410680 2.715879 5.304422 7.849286 6.537560 5.921919 1.109067 9.040187 6.868307 6.925846 10.306281 9.117497 11.484844 10.434505 11.544567 6.124950 5.812531 4.173130 4.223433 2.476465 5.584210 6.267494 0.000000 3.360427 2.632453 4.660940 5.596813 5.107370 2.136334 7.320932 6.968863 6.772990 4.749758 4.601127 4.154997 3.266494 2.724312 3.895279 6.922063 5.982731 6.378128 1.104773 7.962526 6.257207 7.407034 9.303870 7.858178 10.386813 9.118085 10.305856 5.836504 5.138029 4.560304 2.947212 3.024250 4.364791 4.789986 1.808188 0.000000 4.933821 3.911229 4.666351 6.409520 5.638947 2.062369 8.155845 6.976107 6.755434 5.143547 5.477774 4.456721 4.416340 3.338052 5.360778 7.729163 5.852818 6.673066 1.100066 8.715617 5.812046 7.898287 10.057342 8.547771 11.102053 9.759550 10.970264 6.163139 6.170981 4.420947 3.791917 3.659628 5.964068 6.120970 1.808163 1.810707 0.000000 7.106722 5.776006 2.547772 4.945018 5.972697 4.356795 6.429487 3.248207 5.779154 3.990153 4.942138 4.601461 5.140253 5.126287 6.385898 5.788572 2.159301 6.365160 5.403451 6.236771 1.101901 7.830410 7.329588 5.981869 8.083613 6.889234 7.889334 4.341113 5.943421 4.214272 4.322270 6.091221 7.272519 6.416801 6.275502 5.857589 5.130579 0.000000 6.412668 5.781882 2.762243 4.102399 6.476255 4.977070 5.868248 3.091695 6.681918 4.135316 4.574085 5.165767 4.749213 5.575642 5.683417 4.952415 2.148673 7.052170 5.917374 5.079745 1.105098 8.408134 6.238700 4.524656 6.829690 5.314706 6.428448 4.517562 5.640109 5.141882 3.909125 6.656697 6.663333 5.439479 6.927058 6.051903 5.741712 1.779279 0.000000 8.022015 6.852027 3.326652 4.973971 6.776905 5.879665 6.156672 2.644328 6.356987 4.589970 5.412666 5.595597 5.961680 6.384624 7.053398 5.454041 2.146809 6.996911 7.018656 5.538780 1.099468 8.353052 6.415622 5.248533 6.961220 5.906768 6.733733 4.591190 6.354264 5.320846 5.275818 7.395835 7.928005 6.827518 7.911742 7.352285 6.843116 1.809351 1.795441 0.000000 8.476615 5.481138 5.823863 5.721791 2.819506 6.448927 4.345801 5.955818 3.047392 4.442818 4.810092 4.160467 5.891636 5.193211 6.716240 5.412063 6.383887 2.143298 7.591303 6.753684 7.836356 1.105499 7.047154 7.938281 8.422639 9.180199 9.395722 3.897488 4.045986 4.579982 6.655015 5.124074 6.348254 7.137036 7.577670 7.829785 8.458273 8.034089 8.408022 8.354384 0.000000 9.534731 6.285101 6.459415 7.035677 3.320927 6.714904 5.910096 6.719454 2.661355 5.259631 5.991724 4.585293 6.926084 5.617972 7.945539 6.881514 7.038389 2.146856 7.826302 8.225784 8.366685 1.099843 8.564762 9.339722 9.920334 10.596049 10.858865 4.758519 5.408771 4.626763 7.547803 5.345370 7.646857 8.484371 7.639893 8.278361 8.616013 8.366456 9.083757 8.847367 1.791513 0.000000 8.205473 5.045809 6.177067 6.426464 2.524960 5.916259 5.562920 6.903209 3.278298 4.831998 5.207015 3.992644 5.882336 4.627214 6.726419 6.463497 7.038796 2.163403 6.834670 7.909741 8.380094 1.101395 8.416694 8.950027 9.820619 10.281054 10.673044 4.647118 4.485108 4.376011 6.647581 4.193024 6.278562 7.388986 6.583770 7.126219 7.760846 8.373473 8.919223 9.044795 1.781413 1.810111 0.000000 8.363737 7.362345 6.123208 4.051353 6.811927 8.590237 2.556014 4.720835 7.208750 5.547495 5.035942 6.889548 6.351427 7.833303 6.477642 2.661556 5.664576 6.967745 9.769833 2.169229 6.806769 7.222337 1.094852 3.441016 2.188001 3.923985 3.447502 4.941364 4.867703 7.514406 6.797354 8.589839 6.583839 5.845514 10.437022 9.575866 10.353664 7.753201 6.862204 6.902483 6.346858 7.889156 7.827874 0.000000 5.426151 5.692640 4.280247 2.410075 6.766457 6.472698 4.018786 4.023681 7.693941 4.577761 3.807323 6.004053 4.227122 6.331345 4.217631 2.766396 3.998032 7.543265 7.315073 2.176337 4.437548 8.434664 3.445111 1.093586 3.926647 2.182365 3.444916 4.801938 4.495790 6.617608 4.062730 7.363050 4.986409 3.330910 8.272735 6.937492 7.606784 5.345733 3.823655 4.868373 8.001615 9.324023 8.822803 4.335489 0.000000 9.828535 9.439804 7.885436 5.832498 9.214331 10.546614 4.966000 6.245307 9.509821 7.645567 7.101436 9.104275 8.232973 9.977827 8.174413 4.660636 7.155041 9.392063 11.665908 3.442132 7.935863 9.720190 2.173486 3.928247 1.095121 3.445012 2.181010 7.116802 7.125217 9.667809 8.493630 10.831908 8.415692 7.316177 12.452927 11.403497 12.122914 9.002802 7.812980 7.798330 8.850645 10.347084 10.348794 2.524303 5.021759 0.000000 7.471729 8.191319 6.547388 4.827374 9.172979 8.893847 5.850728 5.731307 9.877830 6.964745 6.279202 8.444528 6.717224 8.835803 6.515386 4.714569 5.915310 9.821058 9.688636 3.441083 6.018323 10.647601 3.924641 2.174228 3.444512 1.095269 2.179925 7.014177 6.867279 8.979617 6.499546 9.875829 7.221023 5.502251 10.690240 9.283312 9.865700 7.026454 5.332895 6.064863 10.100042 11.475421 11.114996 5.019248 2.515231 4.349281 0.000000 9.454134 9.767949 8.047831 6.114544 10.181313 10.664266 6.201931 6.650604 10.636931 8.199030 7.574128 9.730816 8.369499 10.380994 8.181808 5.407695 7.250517 10.585903 11.624022 3.922544 7.605215 11.179958 3.438443 3.440709 2.180537 2.180180 1.095759 7.934812 7.899863 10.267746 8.368627 11.359698 8.665815 7.174367 12.551931 11.273676 11.909662 8.693630 7.185470 7.437563 10.446070 11.903553 11.752422 4.355427 4.350472 2.511830 2.509797 0.000000 0.1564620 0.1197661 0.0857195 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 295 295 296 296 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20706 NPrTT= 105268 LenC2= 17659 LenP2D= 53611. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 313 RedAO= T EigKep= 1.04D-03 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 297 297 297 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1311.56536220472 -1311.45668040819 0.108681796531 -1311.85339273338 -0.396712325190 -1311.99027547172 -0.136882738343 -1312.06377901158 -0.073503539860 -1312.06827769853 -0.004498686944 -1312.06859508796 -0.000317389427 -1312.06875292928 -0.000157841319 -1312.06876723759 -0.000014308315 -1312.06876890004 -0.000001662452 -1312.06876901421 -0.000000114173 -1312.06876904115 -0.000000026935 -1312.06876904369 -0.000000002538 -1312.06876904419 -0.000000000499 -1312.06876904420 -0.000000000010 -1312.06876904427 -0.000000000069 -1312.06876904 16 1.298685446832e+03 -8.335756068509e+03 3.089906666231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 316309 IEndB= 316309 NGot= 939524096 MDV= 939322710 LenX= 939322710 LenY= 939224300 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. 5.99073673e-01 2.12933608e-01 -2.17407080e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003837011 0.016987686 -0.005653894 -0.003629831 0.009620287 0.022996346 -0.007218463 0.016402486 -0.007207814 0.003193696 0.007618275 -0.014839508 0.003676327 0.004687103 0.020073521 -0.001989861 -0.012011891 -0.015343225 -0.007285794 -0.038108526 0.058811422 0.031486357 -0.053138712 0.029134836 -0.019913362 -0.029754267 -0.061314376 -0.003097054 -0.003519855 0.003773599 -0.000386028 0.005707234 0.003591412 -0.008851958 -0.003312561 0.000853143 0.000754134 -0.005265454 0.002990376 -0.002969217 -0.002628803 -0.010798063 0.016913031 -0.012730864 0.007331377 0.011429105 0.027883781 -0.045628081 -0.021700403 0.040569779 -0.023169583 0.015206036 0.022702651 0.047020614 0.003018575 0.002787599 -0.008342833 -0.004560425 -0.004728536 0.007877468 0.002471772 0.002795303 -0.021398496 -0.005669929 -0.011918579 0.019214850 0.000129883 -0.005864630 0.008092763 -0.007564474 0.007579354 -0.006054910 0.006725561 -0.006847097 0.004902918 0.000773600 0.006176440 -0.007458306 0.010914243 0.000670383 -0.005277211 -0.003741799 0.008322035 -0.002639844 -0.002955837 0.002524013 -0.007382356 0.005750544 0.005690542 0.012116658 0.005404732 -0.000776513 0.005530225 0.000028381 -0.006809856 -0.002587924 -0.001667440 -0.001288220 -0.004867817 -0.004120712 0.001726543 -0.001868849 -0.009533348 0.003639551 0.003698014 -0.000589749 0.005890971 0.001495008 -0.004248376 0.007137653 -0.001551547 0.000339887 -0.001946516 0.004177628 0.002531258 -0.001982821 0.000782666 0.001183871 -0.002640855 0.000412631 -0.000554724 -0.001645256 -0.002196445 -0.001504800 -0.001574722 -0.002105892 0.000295797 0.001087727 -0.004758751 -0.001410492 -0.000005113 0.000746899 -0.000093445 -0.000247909 0.000300513 0.002894595 -0.002161052 0.001145278 0.000681502 0.002563267 -0.003106658 0.003291644 0.000137943 -0.001517784 0.061314376 0.014258506 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1312.09903050907 -1312.09911574403 -0.000085234966 -1312.09911567083 0.000000073205 -1312.09911583360 -0.000000162770 -1312.09911589929 -0.000000065690 -1312.09911590616 -0.000000006876 -1312.09911590639 -0.000000000224 -1312.09911590636 0.000000000030 -1312.09911590643 -0.000000000073 -1312.09911591 9 1.297260514050e+03 -8.302536205981e+03 3.074292803084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 316309 IEndB= 316309 NGot= 939524096 MDV= 939322710 LenX= 939322710 LenY= 939224300 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819338 -18.819061 -18.812235 -18.786407 -18.780904 -18.773884 -18.770077 -18.768496 -10.042714 -10.039718 -10.038001 -10.013262 -9.982491 -9.982171 -9.981688 -9.976164 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0.098630 0.101960 0.106405 0.112515 0.114210 0.118575 0.121389 0.128710 0.130948 0.132601 0.138636 0.143476 0.145265 0.148329 0.150654 0.152077 0.158387 0.160232 0.164670 0.168309 0.171083 0.172822 0.175659 0.179260 0.187409 0.193075 0.195423 0.199698 0.202791 0.213882 0.215372 0.226672 0.231662 0.235375 0.240022 0.244982 0.249954 0.254283 0.257745 0.261662 0.264387 0.265508 0.270153 0.271389 0.276078 0.279638 0.289669 0.302630 0.314954 0.318181 0.319096 0.322111 0.330615 0.338713 0.343524 0.349675 0.353221 0.358800 0.362048 0.364702 0.375398 0.378617 0.381413 0.384752 0.388581 0.394139 0.400376 0.403098 0.411585 0.418790 0.421811 0.427886 0.437872 0.448209 0.451255 0.456049 0.463326 0.465125 0.468193 0.476042 0.481114 0.492999 0.495903 0.497772 0.511156 0.520743 0.531133 0.535338 0.556001 0.567080 0.576544 0.582414 0.598916 0.611531 0.623123 0.629967 0.646440 0.649026 0.663691 0.673207 0.689000 0.700227 0.714965 0.728655 0.741261 0.750828 0.759426 0.785212 0.791654 0.800763 0.814292 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15.954312 15.955873 15.955800 15.954721 15.954713 2.401548 2.474428 2.519407 2.359598 2.751474 2.805301 2.837545 2.654102 1.515502 1.329051 1.552325 1.353674 1.626734 1.494817 1.619776 1.568018 1.488645 1.689220 1.702336 1.616971 1.659667 1.498180 1.563257 1.804855 1.779093 1.461491 1.308834 1.296112 1.443352 1.657476 1.503820 1.627421 1.568300 1.703903 1.616628 1.549733 1.388331 1.598406 1.461657 1.640737 1.279323 1.588558 1.627850 1.479262 1.205161 1.496848 1.318537 1.382237 1.404475 1.571921 1.445826 1.561069 1.399773 1.328313 1.448734 1.485599 2.133148 1.784028 1.885297 1.836967 2.127223 2.299877 2.385143 2.183335 2.263678 1.252667 1.412493 1.521332 1.209723 2.301013 1.512903 2.335505 2.296615 2.229821 1.807693 1.454018 2.196042 1.393218 2.210499 1.902045 2.450940 2.325935 0.510776 0.509082 2.054223 0.545313 2.150350 1.690255 1.608349 1.487879 1.422771 1.446528 1.611216 1.435551 1.613644 1.610457 1.560432 1.323593 1.284747 1.313804 1.379884 1.595915 1.227491 1.654076 1.574433 1.391050 1.625969 1.614937 1.625818 1.391940 1.756673 1.314921 1.291788 1.324378 1.676483 1.862709 1.756181 1.766927 1.474908 1.518583 1.893229 1.715498 1.599607 2.188365 1.846695 1.825683 1.395109 1.341140 1.325230 1.346469 1.373347 1.507604 1.600096 1.422666 1.421794 1.800751 1.740887 1.662542 1.423497 1.891456 1.971067 1.433098 1.525241 1.818243 1.669557 1.849086 1.893804 1.928913 2.345444 1.668296 2.171363 1.635809 2.228923 1.772819 1.615236 1.970535 1.600422 2.009924 1.935376 2.037456 2.268205 1.973368 1.765148 2.153768 1.739805 2.146437 1.891482 2.267561 1.464176 2.035233 1.800896 1.716246 1.972395 2.532435 2.709940 1.934186 2.440201 2.269134 2.117155 1.937661 2.060571 2.229946 2.303768 2.152526 3.003876 2.368317 2.424417 2.377137 2.196074 2.410622 2.303488 2.500411 2.815273 2.288201 2.587320 2.492110 2.535424 2.499533 2.593780 2.623983 2.552674 2.610750 2.797883 2.844981 2.822235 2.769785 2.872724 2.895420 2.937536 2.909313 2.925531 2.877266 2.872713 2.885433 2.843918 2.936829 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0.32330 1.13240 0.85934 0.94609 0.91212 1.26441 1.08184 1.06487 0.41015 0.29415 0.29348 1.13252 0.85915 0.97462 0.86195 1.26606 1.07392 1.03809 0.40506 0.32777 0.30219 1.13254 0.85914 0.97672 0.86365 1.07818 1.04366 1.25364 0.34847 0.29595 0.38464 1.13255 0.85914 0.97780 0.85924 1.01739 1.21498 1.14170 0.37797 0.37555 0.27412 1.17441 0.81385 0.74208 0.61641 0.89552 0.96957 0.69318 0.05248 0.23011 -0.01850 1.17441 0.81391 0.74293 0.57746 0.69483 0.90334 0.96155 -0.01158 0.02298 0.15607 1.17442 0.81387 0.74398 0.61527 0.90440 0.88779 0.76388 0.08662 0.02844 0.05337 1.17440 0.81391 0.74072 0.56316 0.72647 0.88322 0.95281 -0.01860 0.01811 0.12640 1.17456 0.81387 0.75945 0.57883 0.89011 0.82617 0.76791 0.16781 0.04850 0.08226 1.17442 0.81407 0.72329 0.87493 0.94303 0.72506 0.93313 0.25339 0.09125 0.23444 1.17463 0.81380 0.80720 0.23777 0.89357 0.76488 0.78417 0.05083 0.13008 0.12323 1.17471 0.81401 0.81713 0.22134 0.74831 0.77394 0.89478 0.10403 0.10257 0.02098 1.17471 0.81400 0.81600 0.22238 0.71060 0.78321 0.92476 0.15311 0.07094 0.02480 1.17436 0.81428 0.74889 0.67809 0.89635 0.76087 0.97334 0.16060 0.09035 0.20746 1.17433 0.81389 0.75345 0.47588 0.87941 0.87695 0.85938 -0.06181 -0.02529 0.02158 1.17416 0.81432 0.72688 0.71970 0.95111 0.94031 0.85713 0.21822 0.21202 0.14613 1.17416 0.81433 0.72681 0.72061 0.94179 0.94729 0.86109 0.21828 0.20797 0.14813 1.17441 0.81401 0.75649 0.55868 0.91338 0.85150 0.83756 0.04447 0.18245 0.20411 1.17440 0.81398 0.75549 0.56592 0.93112 0.85086 0.82150 0.08074 0.18592 0.16083 1.17441 0.81415 0.75581 0.52596 0.92005 0.85582 0.83086 0.05915 0.15380 0.13051 1.17441 0.81413 0.75557 0.52096 0.90740 0.85690 0.84212 -0.01622 0.16135 0.20337 1.17445 0.81414 0.76019 0.52829 0.93438 0.83611 0.82079 0.14531 0.08229 0.12461 0.50532 0.14951 0.50404 0.21234 0.50265 0.20476 0.50842 0.20261 0.51286 0.25150 0.50662 0.20127 0.50713 0.18874 0.51242 0.27983 0.50986 0.23365 0.51362 0.25346 0.50316 0.24023 0.50213 0.24994 0.50491 0.24755 0.50044 0.23866 0.50448 0.24714 0.50402 0.24555 0.51056 0.21972 0.51283 0.22553 0.51506 0.24946 0.51525 0.25212 0.51517 0.25041 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Br O O O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.025466 -0.230199 -0.258188 -0.318204 -0.273501 -0.258847 -0.241338 -0.236591 -0.230451 -0.169102 -0.035891 -0.072028 0.019405 -0.109477 -0.767007 0.219842 0.328191 0.305503 -0.504600 0.232231 -0.759975 -0.760456 -0.337062 -0.340765 -0.220515 -0.219995 -0.220564 0.345173 0.283617 0.292582 0.288974 0.235642 0.292111 0.304126 0.207747 0.256483 0.232920 0.256609 0.247931 0.247541 0.260892 0.248377 0.250438 0.269723 0.261642 0.235473 0.232624 0.234424 0.00000 3.77533864e-01 4.27701844e-01 -1.87671574e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9596 1.0871 -0.4770 1.5265 -138.7663 -184.1887 -154.1266 -1.7540 -6.9987 -13.3992 20.2609 -25.1615 4.9006 -1.7540 -6.9987 -13.3992 122.8033 -179.8207 -33.3147 19.3023 -39.5869 0.8740 -3.7787 -66.9089 8.9349 18.4594 -7315.2337 -5115.7246 -1979.0475 29.1619 63.8917 255.7385 -99.6310 164.4739 77.9795 -2147.8874 -1739.1088 -1085.6494 -201.5399 83.7351 198.1873 0 -1312.0991159 3.775E-9 1.392E-5 15.0634857,-18.7069772,3.6434915,-1.3040513,-5.2033931,-9.9619929 C01 [X(C18H21Br1O8)] 0.3775339 0.4277018 -0.1876716 @ 0.000002174 0.000002172 -0.000002183 0.000036544 0.000009752 0.000018208 0.000020097 0.000012412 0.000012025 -0.000016068 -0.000012470 0.000006658 0.000016408 0.000048120 -0.000033713 -0.000001972 -0.000000461 0.000022192 -0.000020211 0.000033234 -0.000015567 0.000019978 0.000016942 0.000000302 0.000020196 0.000015767 0.000026341 -0.000009322 -0.000006904 0.000011620 0.000013321 -0.000010404 -0.000023805 -0.000006284 -0.000007585 0.000025970 -0.000017224 0.000012043 0.000002929 -0.000008830 -0.000015985 -0.000033591 0.000007313 0.000001795 0.000006274 -0.000014310 -0.000007933 0.000022903 -0.000038051 -0.000033128 -0.000004889 -0.000048782 -0.000041622 -0.000025086 0.000001321 -0.000006074 -0.000003239 0.000003211 0.000004149 -0.000006484 0.000014994 -0.000002888 -0.000004000 -0.000046440 0.000012507 -0.000008922 -0.000000567 -0.000008112 -0.000008397 0.000005356 0.000000740 -0.000004452 -0.000001411 0.000003976 0.000004885 0.000003950 -0.000003873 -0.000003596 -0.000000379 -0.000002329 0.000000693 0.000001924 -0.000004741 -0.000004785 0.000008297 -0.000005765 0.000007123 -0.000002615 -0.000004083 -0.000001781 0.000005792 -0.000007597 -0.000002185 -0.000001680 0.000004265 -0.000003414 0.000001632 0.000001218 -0.000000516 0.000000651 0.000000796 -0.000000602 0.000002232 0.000002868 -0.000000699 -0.000002531 0.000002314 -0.000002429 0.000000751 -0.000000858 0.000000486 -0.000001575 0.000008092 0.000008001 -0.000007312 -0.000003148 -0.000000459 0.000004170 0.000000327 0.000003526 0.000012020 -0.000003535 0.000011289 0.000021353 -0.000004528 -0.000000770 0.000021149 0.000006878 -0.000002193 -0.000000516 0.000001083 0.000001427 0.000001993 -0.000002541 0.000001676 -0.000001592 -0.000001801 -0.000000075 0.000001583 -0.000000787 0.000002339 -0.000000739 -0.000002301 0.000000965 424.09179999999975 AuxInfo=1/0/N:21,22,19,27,25,26,23,24,15,17,18,20,13,11,10,12,16,14,1,8,9,7,6,3,5,2,4/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,17.3,20.1,21.1,22.1/rA:48BrOOOOOO1O1O1CCCCCCC3C3C3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s2s11;s2s6s12;s1s13;s4s7;s3s8;s5s9;s6;s16;s17;s18;s20;s20;s23;s24;s25s26;s10;s11;s12;s13;s14;s15;s15;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000272084 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H21BrO8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 424.09179999999975 0 1 AuxInfo=1/0/N:21,22,19,27,25,26,23,24,15,17,18,20,13,11,10,12,16,14,1,8,9,7,6,3,5,2,4/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,17.3,20.1,21.1,22.1/rA:48BrOOOOOO1O1O1CCCCCCC3C3C3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s2s11;s2s6s12;s1s13;s4s7;s3s8;s5s9;s6;s16;s17;s18;s20;s20;s23;s24;s25s26;s10;s11;s12;s13;s14;s15;s15;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23881.inp" -scrdir="/scratch/" chk=000272084-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272084 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 79 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000331 0.000060 0.159668 0.024981 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.038630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2618.8837681085 313 727 313 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424.09179999999975 AuxInfo=1/0/N:21,22,19,27,25,26,23,24,15,17,18,20,13,11,10,12,16,14,1,8,9,7,6,3,5,2,4/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,17.3,20.1,21.1,22.1/rA:48BrOOOOOO1O1O1CCCCCCC3C3C3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s2s11;s2s6s12;s1s13;s4s7;s3s8;s5s9;s6;s16;s17;s18;s20;s20;s23;s24;s25s26;s10;s11;s12;s13;s14;s15;s15;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.366770 0.000000 5.553868 3.604464 0.000000 4.714279 3.721379 2.860719 0.000000 6.330398 3.037441 3.716534 4.409119 0.000000 4.694781 2.420423 3.055502 4.831053 3.636638 0.000000 6.570862 4.952358 4.255572 2.335034 4.323226 6.284321 0.000000 7.310784 5.553301 2.342216 3.192755 4.870363 5.361155 3.673140 0.000000 8.341956 5.122742 4.180503 5.583395 2.337070 4.844243 5.134512 4.577934 0.000000 5.449309 2.921041 1.483649 2.476924 2.442474 3.194261 3.292160 2.778788 3.353031 0.000000 4.360645 2.419620 2.469426 1.478971 3.068871 3.705960 2.731046 3.581776 4.598951 1.542593 0.000000 5.648661 2.505886 2.433337 3.844258 1.490299 2.398362 4.473430 4.089988 2.755944 1.545198 2.544863 0.000000 2.942714 1.482833 2.964548 2.452697 3.696990 3.004840 4.169356 4.698725 5.520431 2.527238 1.545091 2.937715 0.000000 4.597018 1.467411 3.154862 4.304902 2.407852 1.443927 5.374312 5.237011 4.129279 2.599509 2.927872 1.541414 2.466513 0.000000 2.026394 2.413774 4.344106 2.926546 4.866184 4.307305 4.566511 5.793317 6.851405 3.893655 2.545920 4.366184 1.518665 3.757934 0.000000 5.929679 4.813787 3.795489 1.415161 4.830427 6.023246 1.253410 3.271035 5.723816 3.203206 2.448835 4.601374 3.716418 5.336930 4.030659 0.000000 6.590665 4.945487 1.412574 3.175024 4.739379 4.404789 4.319252 1.247309 4.690424 2.465899 3.355079 3.636459 4.113023 4.549457 5.319175 3.756458 0.000000 7.715243 4.439981 4.365507 5.251572 1.414176 4.693544 4.692890 4.997622 1.248032 3.201510 4.111312 2.463034 4.985538 3.660491 6.177549 5.393645 5.096760 0.000000 4.388271 2.939195 4.393134 5.859536 4.790263 1.475863 7.463475 6.732068 6.175657 4.562948 4.776100 3.752380 3.688179 2.432522 4.631032 7.140666 5.713884 5.923766 0.000000 6.621050 6.080330 4.712212 2.405665 6.288876 7.169076 2.443137 3.741825 7.004225 4.468700 3.764035 5.950653 4.817506 6.649194 4.910487 1.486000 4.320588 6.790960 8.236800 0.000000 7.000150 5.820439 2.389555 4.273575 6.002847 4.835656 5.715712 2.471328 5.876426 3.773873 4.559881 4.727974 4.957823 5.378744 6.091473 4.986344 1.510294 6.394150 5.952107 5.273182 0.000000 8.479721 5.279699 5.726590 6.095356 2.396415 5.951397 5.070685 6.155062 2.473167 4.421307 5.000751 3.778227 5.906250 4.750800 6.871674 6.009541 6.414730 1.509243 7.051339 7.407493 7.785361 0.000000 7.926780 7.280579 5.882324 3.710299 7.114214 8.425958 2.894904 4.521778 7.608440 5.529096 4.932671 6.975136 6.109377 7.811982 6.163096 2.488012 5.349470 7.414150 9.549478 1.419481 6.327397 7.840449 0.000000 6.308155 6.367853 4.864245 2.775846 7.081839 7.266731 3.712649 4.116161 7.866221 4.992548 4.254535 6.486779 4.950426 6.989720 4.920440 2.544281 4.408224 7.719541 8.203532 1.419434 4.988382 8.491998 2.458182 0.000000 8.811367 8.511858 6.952800 4.855166 8.491072 9.582994 4.302879 5.455242 8.908822 6.782304 6.189014 8.270411 7.252691 9.072327 7.198638 3.789490 6.264680 8.781648 10.667798 2.449598 7.019359 9.226291 1.409004 2.833132 0.000000 7.392210 7.747748 6.118501 4.186151 8.464780 8.584729 4.889201 5.125776 9.130599 6.354223 5.664823 7.864709 6.309848 8.377070 6.170363 3.826175 5.485749 9.041313 9.485499 2.448149 5.845181 9.785559 2.829376 1.410308 2.452574 0.000000 8.576951 8.717324 7.055797 5.046181 9.091403 9.655152 5.127165 5.717650 9.599273 7.136406 6.496428 8.662241 7.339527 9.322935 7.202903 4.312010 6.325035 9.515396 10.641121 2.826785 6.808684 10.114565 2.446274 2.449098 1.415616 1.415444 0.000000 6.424438 3.887117 2.115028 2.767569 2.598917 4.190053 2.811683 2.327226 2.898691 1.104279 2.188727 2.188525 3.493760 3.529027 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9.040187 6.868307 6.925846 10.306280 9.117497 11.484844 10.434504 11.544567 6.124950 5.812531 4.173131 4.223432 2.476465 5.584210 6.267494 0.000000 3.360427 2.632453 4.660940 5.596813 5.107370 2.136334 7.320932 6.968863 6.772990 4.749759 4.601128 4.154997 3.266494 2.724313 3.895279 6.922062 5.982730 6.378128 1.104773 7.962526 6.257207 7.407034 9.303869 7.858178 10.386813 9.118084 10.305856 5.836504 5.138029 4.560304 2.947212 3.024250 4.364791 4.789986 1.808187 0.000000 4.933821 3.911229 4.666351 6.409520 5.638947 2.062368 8.155846 6.976107 6.755434 5.143548 5.477775 4.456721 4.416340 3.338052 5.360778 7.729162 5.852818 6.673066 1.100065 8.715617 5.812046 7.898287 10.057342 8.547772 11.102053 9.759550 10.970264 6.163139 6.170981 4.420947 3.791917 3.659628 5.964068 6.120970 1.808163 1.810708 0.000000 7.106722 5.776005 2.547772 4.945018 5.972697 4.356795 6.429487 3.248207 5.779154 3.990153 4.942137 4.601462 5.140252 5.126287 6.385898 5.788572 2.159301 6.365160 5.403451 6.236771 1.101900 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5.412063 6.383888 2.143298 7.591304 6.753683 7.836357 1.105499 7.047154 7.938282 8.422639 9.180199 9.395722 3.897488 4.045986 4.579982 6.655015 5.124075 6.348255 7.137035 7.577670 7.829785 8.458273 8.034089 8.408023 8.354385 0.000000 9.534732 6.285101 6.459416 7.035676 3.320927 6.714904 5.910097 6.719454 2.661356 5.259631 5.991724 4.585293 6.926085 5.617972 7.945539 6.881514 7.038390 2.146857 7.826302 8.225784 8.366685 1.099843 8.564762 9.339723 9.920334 10.596049 10.858865 4.758519 5.408771 4.626763 7.547803 5.345371 7.646858 8.484370 7.639893 8.278361 8.616014 8.366456 9.083757 8.847367 1.791513 0.000000 8.205474 5.045809 6.177067 6.426464 2.524960 5.916260 5.562920 6.903209 3.278298 4.831998 5.207015 3.992644 5.882336 4.627214 6.726418 6.463497 7.038796 2.163403 6.834671 7.909741 8.380094 1.101395 8.416694 8.950028 9.820619 10.281054 10.673045 4.647118 4.485109 4.376011 6.647581 4.193025 6.278562 7.388985 6.583771 7.126219 7.760846 8.373472 8.919224 9.044796 1.781413 1.810111 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7.935864 9.720190 2.173486 3.928247 1.095121 3.445012 2.181011 7.116802 7.125217 9.667810 8.493631 10.831908 8.415692 7.316177 12.452927 11.403497 12.122915 9.002802 7.812981 7.798330 8.850645 10.347084 10.348794 2.524303 5.021759 0.000000 7.471729 8.191319 6.547388 4.827375 9.172979 8.893847 5.850728 5.731308 9.877830 6.964744 6.279201 8.444528 6.717224 8.835803 6.515387 4.714569 5.915310 9.821058 9.688636 3.441083 6.018323 10.647601 3.924640 2.174227 3.444512 1.095269 2.179924 7.014177 6.867279 8.979617 6.499547 9.875829 7.221023 5.502251 10.690240 9.283312 9.865700 7.026453 5.332895 6.064863 10.100042 11.475421 11.114996 5.019247 2.515230 4.349282 0.000000 9.454134 9.767948 8.047831 6.114544 10.181313 10.664266 6.201931 6.650605 10.636931 8.199029 7.574127 9.730817 8.369499 10.380994 8.181808 5.407695 7.250517 10.585902 11.624022 3.922543 7.605215 11.179958 3.438442 3.440708 2.180537 2.180180 1.095759 7.934812 7.899863 10.267746 8.368627 11.359698 8.665815 7.174367 12.551931 11.273676 11.909662 8.693630 7.185470 7.437563 10.446069 11.903553 11.752422 4.355427 4.350471 2.511831 2.509797 0.000000 C18H21BrO8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424.09179999999975 AuxInfo=1/0/N:21,22,19,27,25,26,23,24,15,17,18,20,13,11,10,12,16,14,1,8,9,7,6,3,5,2,4/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,17.3,20.1,21.1,22.1/rA:48BrOOOOOO1O1O1CCCCCCC3C3C3CC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s2s11;s2s6s12;s1s13;s4s7;s3s8;s5s9;s6;s16;s17;s18;s20;s20;s23;s24;s25s26;s10;s11;s12;s13;s14;s15;s15;s19;s19;s19;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1564620 0.1197661 0.0857195 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= 20706 NPrTT= 105268 LenC2= 17659 LenP2D= 53611. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 313 RedAO= T EigKep= 1.04D-03 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 297 297 297 297 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1311.59608922175 -1311.35554476327 0.240544458474 -1311.85102543511 -0.495480671840 -1311.98544160298 -0.134416167862 -1312.09164895769 -0.106207354718 -1312.09813068560 -0.006481727903 -1312.09878541525 -0.000654729655 -1312.09904074255 -0.000255327300 -1312.09906895119 -0.000028208635 -1312.09907213646 -0.000003185273 -1312.09907231978 -0.000000183320 -1312.09907239178 -0.000000071996 -1312.09907240136 -0.000000009583 -1312.09907240292 -0.000000001558 -1312.09907240307 -0.000000000150 -1312.09907240299 0.000000000075 -1312.09907240 16 1.297260554988e+03 -8.302536049496e+03 3.074292653997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 316825 IEndB= 316825 NGot= 939524096 MDV= 939322194 LenX= 939322194 LenY= 939223784 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523299 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 145 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 4.01D+02 9.18D+00. AX will form 145 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.77D+02 3.11D+00. 144 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 5.76D-01 7.51D-02. 144 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 1.87D-04 1.04D-03. 108 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 3.84D-08 1.48D-05. 7 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 4.17D-12 2.33D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 1.51D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 695 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.814 5.172 232.273 1.085 33.029 191.691 448.799 27.983 406.987 -0.778 85.443 346.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9780.300S 2018-03-15T05:23:47.000+01:00 -18.81933 -18.81906 -18.81224 -18.78640 -18.78091 -18.77390 -18.77007 -18.76849 -10.04272 -10.03971 -10.03800 -10.01326 -9.98249 -9.98217 -9.98169 -9.97616 -9.95791 -9.94034 -9.93598 -9.92604 -9.92490 -9.92272 -9.92260 -9.92175 -9.91540 -9.91217 -1.02396 -1.01978 -1.01151 -0.98528 -0.94641 -0.94393 -0.93781 -0.92748 -0.79544 -0.76574 -0.75782 -0.72671 -0.70604 -0.69733 -0.69128 -0.68423 -0.65572 -0.63556 -0.61160 -0.58540 -0.57687 -0.56121 -0.55505 -0.52977 -0.52053 -0.49952 -0.49187 -0.48115 -0.46638 -0.45553 -0.45092 -0.44447 -0.44106 -0.43240 -0.42808 -0.42268 -0.41458 -0.41425 -0.41020 -0.40118 -0.39863 -0.39628 -0.39375 -0.39190 -0.38917 -0.38249 -0.37578 -0.37082 -0.36330 -0.36252 -0.35835 -0.34378 -0.33751 -0.33686 -0.33201 -0.32834 -0.32641 -0.32219 -0.31568 -0.31058 -0.30231 -0.28377 -0.27930 -0.26691 -0.25849 -0.24635 -0.24560 -0.24378 -0.24228 -0.24127 -0.24034 -0.23772 -0.23359 -0.22849 -0.09587 -0.05991 -0.05777 -0.05215 -0.05121 -0.00501 0.00377 0.02533 0.03502 0.03940 0.04875 0.05641 0.07552 0.07953 0.08779 0.09320 0.09585 0.09863 0.10196 0.10641 0.11252 0.11420 0.11857 0.12138 0.12870 0.13095 0.13260 0.13865 0.14347 0.14527 0.14833 0.15065 0.15207 0.15839 0.16024 0.16467 0.16830 0.17108 0.17282 0.17566 0.17926 0.18741 0.19307 0.19542 0.19968 0.20278 0.21390 0.21536 0.22667 0.23166 0.23537 0.24003 0.24498 0.24994 0.25429 0.25772 0.26164 0.26439 0.26550 0.27012 0.27139 0.27607 0.27965 0.28965 0.30262 0.31494 0.31818 0.31906 0.32208 0.33061 0.33869 0.34350 0.34967 0.35323 0.35879 0.36203 0.36471 0.37539 0.37861 0.38140 0.38474 0.38858 0.39413 0.40036 0.40306 0.41159 0.41879 0.42181 0.42789 0.43790 0.44822 0.45128 0.45609 0.46335 0.46512 0.46817 0.47604 0.48110 0.49301 0.49592 0.49779 0.51117 0.52076 0.53114 0.53534 0.55600 0.56710 0.57655 0.58240 0.59891 0.61153 0.62313 0.62997 0.64645 0.64904 0.66371 0.67321 0.68898 0.70022 0.71499 0.72865 0.74128 0.75082 0.75945 0.78523 0.79168 0.80078 0.81427 0.83241 0.84883 0.85303 0.85663 0.86607 0.88077 0.88878 0.89309 0.89927 0.91277 0.91757 0.92852 0.93689 0.94388 0.94941 0.95928 0.96279 0.99512 0.99727 1.02622 1.03570 1.03757 1.04893 1.06240 1.06563 1.07841 1.08114 1.09279 1.09469 1.11197 1.11678 1.11856 1.12892 1.13355 1.16118 1.17328 1.18129 1.19533 1.22814 1.24561 1.26152 1.26449 1.28902 1.29575 1.32290 1.33696 1.34694 1.40076 1.48740 1.49446 1.64803 1.65917 1.69687 1.71423 1.72891 1.78243 1.84217 1.89411 6.68499 22.27612 22.35471 22.37279 22.40680 22.47216 22.50977 22.53794 22.54208 22.56663 22.57950 22.59996 22.60728 22.61446 22.64300 22.65507 22.66527 22.67006 22.76092 41.50355 41.50737 41.51681 41.52106 41.52693 41.54290 41.56390 41.57331 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Br O O O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.025478 -0.230228 -0.258260 -0.318318 -0.273454 -0.258836 -0.241440 -0.236617 -0.230388 -0.168853 -0.035895 -0.071847 0.019652 -0.109594 -0.767081 0.220020 0.328250 0.305333 -0.504612 0.232158 -0.759965 -0.760509 -0.337088 -0.340739 -0.220491 -0.220001 -0.220544 0.345114 0.283492 0.292523 0.288921 0.235638 0.292111 0.304124 0.207744 0.256496 0.232918 0.256604 0.247908 0.247534 0.260906 0.248402 0.250448 0.269736 0.261679 0.235469 0.232635 0.234419 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br O O O O O O O O C C C C C C C C C C C C C C C C C C -0.025478 -0.230228 -0.258260 -0.318318 -0.273454 -0.258836 -0.241440 -0.236617 -0.230388 0.176261 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