Gaussian 09 GINC-KIMIK2077 CBGUSER 000263037 EM64L-G09RevD.01 7-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 343.9125999999999 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:32BrBrOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3;s4;s9;s10;s3s5s7;s4s6s8;s11;s12;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4573.inp" -scrdir="/scratch/" chk=000263037.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 000263037 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 79 79 16 16 16 16 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 78.9183361 78.9183361 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 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 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 (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 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 7 8 9 13 10 14 13 14 8 13 17 14 18 11 19 20 12 21 22 15 23 24 16 25 26 27 28 29 30 31 32 1.9576 1.9576 1.4666 1.3753 1.4666 1.3753 1.1999 1.1999 1.5231 1.5225 1.1281 1.5225 1.1281 1.5251 1.1045 1.1034 1.5251 1.1045 1.1034 1.5234 1.1099 1.111 1.5234 1.1099 1.111 1.0962 1.0976 1.0969 1.0962 1.0976 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 1 1 1 8 8 13 2 2 2 7 7 14 3 3 3 11 11 19 4 4 4 12 12 21 9 9 9 15 15 23 10 10 10 16 16 25 3 3 5 4 4 6 11 11 11 27 27 28 12 12 12 30 30 31 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 8 13 17 13 17 17 7 14 18 14 18 18 11 19 20 19 20 20 12 21 22 21 22 22 15 23 24 23 24 24 16 25 26 25 26 26 5 7 7 6 8 8 27 28 29 28 29 29 30 31 32 31 32 32 117.9049 117.9064 111.404 109.9952 105.304 111.702 109.2012 109.008 111.4059 109.997 105.3034 111.6973 109.2009 109.0102 108.6258 100.9078 108.9681 113.5474 113.0601 110.9353 108.6421 100.9001 108.9584 113.5452 113.061 110.9369 110.9415 109.7103 109.6799 110.6138 110.3376 105.4125 110.9413 109.7106 109.6798 110.6127 110.337 105.4144 123.4879 106.8342 129.6195 123.4892 106.833 129.6195 112.0274 110.8401 111.828 107.1424 107.7323 107.0099 112.0268 110.8396 111.8287 107.143 107.733 107.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 14 14 14 10 10 1 1 1 13 13 13 17 17 17 1 1 8 8 17 17 2 2 7 7 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 13 13 10 10 10 14 14 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 19 20 5 7 12 21 22 6 8 2 14 18 2 14 18 2 14 18 3 5 3 5 3 5 4 6 4 6 4 6 15 23 24 15 23 24 15 23 24 16 25 26 16 25 26 16 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -80.7302 159.6465 42.8375 -6.639 175.9029 -80.5837 159.7926 42.9893 -6.6388 175.8999 70.5563 -52.8997 -173.5498 -52.8994 -176.3554 62.9945 -173.55 62.994 -57.6561 -168.5222 14.2301 -44.2728 138.4795 76.4904 -100.7573 -168.5722 14.1766 -44.3224 138.4263 76.4389 -100.8123 -169.6374 -47.1218 68.2159 -58.2479 64.2677 179.6054 69.2797 -168.2047 -52.867 -169.5998 -47.0856 68.2545 -58.211 64.3032 179.6433 69.3176 -168.1681 -52.8281 61.0417 -179.3396 -60.0212 -60.9482 58.6706 177.9889 -177.1955 -57.5768 61.7416 61.0811 -179.3002 -59.9828 -60.9082 58.7104 178.0279 -177.1569 -57.5382 61.7792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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= 8001 NPrTT= 39135 LenC2= 7028 LenP2D= 22572. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 2.39D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00295 0.00433 0.00451 0.00456 0.00472 0.00728 0.00765 0.00823 0.02012 0.02053 0.03743 0.03781 0.04166 0.04496 0.04783 0.04810 0.04946 0.04985 0.05008 0.05271 0.05462 0.05497 0.05499 0.05550 0.05624 0.05628 0.05631 0.05969 0.08064 0.08067 0.10304 0.10364 0.11592 0.11699 0.11933 0.11990 0.13631 0.13765 0.15707 0.15885 0.15987 0.16000 0.16000 0.16005 0.16018 0.16462 0.18547 0.18874 0.21745 0.21908 0.22024 0.22233 0.23536 0.23751 0.24160 0.24973 0.25005 0.25230 0.26139 0.27749 0.29756 0.29877 0.29957 0.30040 0.30190 0.30779 0.30867 0.31162 0.32497 0.32533 0.32612 0.32674 0.33190 0.33200 0.33308 0.33330 0.33946 0.33965 0.34022 0.34033 0.34104 0.34188 0.35242 0.36189 0.37942 0.50008 0.51286 0.91750 1.04872 RFO step: Lambda=-2.46767231D-08. 1 2 0.00084161 0.00000046 0.00000028 0.00000006 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 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 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 3.78995 3.79033 2.83642 2.63736 2.83658 2.63754 2.34848 2.34844 2.90995 2.91018 2.08729 2.91006 2.08738 2.89856 2.08317 2.08820 2.89833 2.08319 2.08808 2.91996 2.09025 2.08822 2.92009 2.09020 2.08837 2.09047 2.08625 2.08968 2.09049 2.08625 2.08966 2.03329 2.03319 1.96166 1.93712 1.81900 1.97239 1.86719 1.89746 1.96177 1.93680 1.81879 1.97366 1.86792 1.89569 1.93442 1.80578 1.89188 1.95583 1.94403 1.92636 1.93407 1.80652 1.89171 1.95595 1.94359 1.92652 1.93513 1.90547 1.90557 1.92301 1.92013 1.87338 1.93509 1.90602 1.90547 1.92261 1.91999 1.87352 2.17573 1.87722 2.22923 2.17594 1.87741 2.22877 1.94612 1.92811 1.94369 1.87990 1.88467 1.87867 1.94612 1.92810 1.94370 1.87982 1.88460 1.87881 -1.46595 2.71783 0.67257 -0.06277 3.12383 -1.48750 2.69588 0.65014 -0.05462 3.13340 1.15549 -1.05439 -3.14116 -1.05367 3.01964 0.93287 -3.14139 0.93192 -1.15485 -3.10817 0.08023 -0.88603 2.30237 1.18418 -1.91060 -3.10452 0.08533 -0.88146 2.30839 1.18927 -1.90407 -3.06583 -0.94406 1.09911 -1.05827 1.06350 3.10668 1.10945 -3.05197 -1.00879 -3.07464 -0.95304 1.09056 -1.06630 1.05530 3.09891 1.10138 -3.06021 -1.01660 1.05127 3.14117 -1.05525 -1.06017 1.02973 3.11649 -3.12227 -1.03237 1.05440 1.04922 3.13902 -1.05722 -1.06261 1.02718 3.11413 -3.12456 -1.03476 1.05219 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 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0.00009 0.00012 0.00014 0.00017 -0.00005 0.00017 0.00021 0.00022 0.00020 0.00024 0.00025 0.00020 0.00023 0.00025 -0.00081 -0.00091 -0.00083 -0.00092 -0.00086 -0.00095 -0.00079 -0.00102 -0.00081 -0.00104 -0.00086 -0.00109 -0.00002 -0.00006 -0.00004 -0.00006 -0.00009 -0.00008 -0.00002 -0.00006 -0.00004 0.00005 0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00002 0.00003 0.00002 0.00003 0.00006 0.00005 0.00006 0.00005 0.00004 0.00006 0.00003 0.00003 0.00003 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00008 0.00003 -0.00005 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00008 0.00002 -0.00006 0.00002 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00008 0.00004 0.00001 -0.00007 -0.00005 0.00002 0.00006 0.00004 -0.00001 -0.00006 -0.00004 0.00000 0.00004 0.00007 0.00002 0.00004 0.00005 -0.00011 0.00001 -0.00001 0.00018 -0.00002 -0.00001 -0.00017 0.00005 -0.00004 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0.00065 0.00058 0.00060 0.00062 0.00067 0.00071 0.00069 0.00088 0.00092 0.00089 0.00080 0.00084 0.00082 3.78999 3.79032 2.83636 2.63737 2.83654 2.63756 2.34845 2.34840 2.90999 2.91010 2.08729 2.90998 2.08738 2.89857 2.08319 2.08819 2.89835 2.08321 2.08808 2.91999 2.09025 2.08819 2.92007 2.09021 2.08832 2.09045 2.08625 2.08968 2.09048 2.08624 2.08967 2.03341 2.03324 1.96168 1.93704 1.81898 1.97237 1.86722 1.89753 1.96178 1.93675 1.81880 1.97360 1.86793 1.89580 1.93444 1.80580 1.89191 1.95571 1.94408 1.92636 1.93427 1.80647 1.89168 1.95577 1.94369 1.92649 1.93509 1.90542 1.90563 1.92295 1.92018 1.87341 1.93508 1.90588 1.90555 1.92257 1.92003 1.87359 2.17569 1.87723 2.22927 2.17587 1.87740 2.22886 1.94606 1.92816 1.94373 1.87992 1.88465 1.87864 1.94611 1.92813 1.94374 1.87985 1.88457 1.87875 -1.46626 2.71765 0.67236 -0.06280 3.12371 -1.48653 2.69699 0.65133 -0.05477 3.13304 1.15557 -1.05418 -3.14105 -1.05348 3.01994 0.93307 -3.14130 0.93213 -1.15474 -3.10858 0.07973 -0.88649 2.30182 1.18380 -1.91107 -3.10546 0.08417 -0.88249 2.30714 1.18829 -1.90527 -3.06547 -0.94383 1.09940 -1.05794 1.06370 3.10692 1.10972 -3.05182 -1.00860 -3.07368 -0.95222 1.09143 -1.06538 1.05608 3.09973 1.10219 -3.05954 -1.01589 1.05175 -3.14152 -1.05473 -1.05957 1.03035 3.11714 -3.12169 -1.03177 1.05502 1.04989 3.13973 -1.05654 -1.06174 1.02810 3.11502 -3.12376 -1.03391 1.05300 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.003682 0.000842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.682289e-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 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 7 8 9 13 10 14 13 14 8 13 17 14 18 11 19 20 12 21 22 15 23 24 16 25 26 27 28 29 30 31 32 2.0056 2.0058 1.501 1.3956 1.5011 1.3957 1.2428 1.2427 1.5399 1.54 1.1045 1.5399 1.1046 1.5339 1.1024 1.105 1.5337 1.1024 1.105 1.5452 1.1061 1.105 1.5452 1.1061 1.1051 1.1062 1.104 1.1058 1.1062 1.104 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 1 1 1 8 8 13 2 2 2 7 7 14 3 3 3 11 11 19 4 4 4 12 12 21 9 9 9 15 15 23 10 10 10 16 16 25 3 3 5 4 4 6 11 11 11 27 27 28 12 12 12 30 30 31 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 8 13 17 13 17 17 7 14 18 14 18 18 11 19 20 19 20 20 12 21 22 21 22 22 15 23 24 23 24 24 16 25 26 25 26 26 5 7 7 6 8 8 27 28 29 28 29 29 30 31 32 31 32 32 116.4992 116.4931 112.3947 110.989 104.2211 113.0095 106.9822 108.7163 112.4012 110.9707 104.209 113.0823 107.0241 108.6152 110.834 103.4636 108.3965 112.0608 111.3849 110.3726 110.8143 103.506 108.3872 112.0679 111.3596 110.3815 110.8746 109.1754 109.1809 110.1804 110.0152 107.3369 110.8725 109.2066 109.1752 110.1572 110.0075 107.3451 124.6602 107.557 127.7253 124.672 107.5678 127.6989 111.5043 110.4724 111.3652 107.7104 107.9835 107.6399 111.5046 110.4722 111.3657 107.7057 107.9798 107.6477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 14 14 14 10 10 1 1 1 13 13 13 17 17 17 1 1 8 8 17 17 2 2 7 7 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 10 10 10 25 25 25 26 26 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 9 9 13 13 10 10 10 14 14 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 11 19 20 5 7 12 21 22 6 8 2 14 18 2 14 18 2 14 18 3 5 3 5 3 5 4 6 4 6 4 6 15 23 24 15 23 24 15 23 24 16 25 26 16 25 26 16 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -83.9929 155.7203 38.5354 -3.5963 178.9824 -85.2276 154.4625 37.2505 -3.1296 179.5303 66.2046 -60.4119 -179.975 -60.3711 173.0124 53.4493 -179.9884 53.3952 -66.1679 -178.085 4.5966 -50.7658 131.9159 67.8488 -109.4696 -177.8757 4.8892 -50.5041 132.2608 68.1402 -109.0949 -175.6594 -54.0909 62.9746 -60.6342 60.9343 177.9998 63.5666 -174.865 -57.7994 -176.164 -54.6053 62.4846 -61.0944 60.4644 177.5543 63.1042 -175.337 -58.2471 60.2332 -180.0243 -60.4614 -60.7435 58.999 178.562 -178.8928 -59.1503 60.4126 60.1158 179.8524 -60.5745 -60.8833 58.8533 178.4264 -179.0238 -59.2872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.9125999999999 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:32BrBrOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3;s4;s9;s10;s3s5s7;s4s6s8;s11;s12;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.625713 0.000000 4.070897 3.315296 0.000000 3.316109 4.070986 4.483946 0.000000 3.112303 3.897042 2.269860 5.148660 0.000000 3.896273 3.112214 5.148411 2.269871 5.825211 0.000000 1.957573 2.885850 2.328602 2.690675 2.467369 3.597376 0.000000 2.885835 1.957555 2.690385 2.328577 3.597664 2.467368 1.523081 0.000000 5.278094 4.230801 1.466641 5.945623 2.742893 6.484717 3.719502 4.063567 0.000000 4.231458 5.278241 5.945634 1.466644 6.484848 2.742946 4.063725 3.719493 7.407301 0.000000 5.664279 3.858760 2.430210 6.595530 3.259846 6.625278 4.352183 4.407107 1.525141 8.052217 0.000000 3.859689 5.663555 6.595854 2.430456 6.626016 3.257545 4.407548 4.351740 8.052553 1.525135 8.616108 0.000000 2.861561 3.171017 1.375291 4.156301 1.199909 4.880540 1.522542 2.520498 2.435252 5.562152 3.121937 5.910849 0.000000 3.170887 2.861574 4.156119 1.375286 4.880691 1.199911 2.520426 1.522540 5.562053 2.435269 5.910315 3.120819 3.874771 0.000000 7.137968 5.258967 3.779945 8.066055 4.511468 8.075409 5.843959 5.896638 2.511510 9.525605 1.523411 10.130352 4.543862 7.390694 0.000000 5.259507 7.137610 8.066183 3.780049 8.075694 4.510141 5.896770 5.843643 9.525739 2.511503 10.130278 1.523414 7.390887 4.543222 11.641297 0.000000 2.504081 3.888402 2.729564 2.389685 3.067510 3.975338 1.128095 2.173142 4.119399 3.682263 5.046879 4.164911 2.170153 2.793618 6.470246 5.552748 0.000000 3.888404 2.504063 2.389530 2.729125 3.975554 3.067850 2.173146 1.128105 3.682271 4.119071 4.164181 5.046325 2.793709 2.170187 5.552570 6.469774 2.487214 0.000000 6.049446 4.816483 1.995992 6.183213 3.729348 6.815670 4.303380 4.464869 1.104487 7.617247 2.211761 8.438410 3.241001 5.886345 2.799610 9.870055 4.510402 3.817347 0.000000 5.393937 4.994727 2.102518 6.445207 2.493069 7.190481 4.045727 4.730160 1.103409 7.881406 2.204973 8.407906 2.608012 6.201339 2.879595 9.856580 4.345444 4.484477 1.818879 0.000000 4.816071 6.049620 6.183157 1.995896 6.814848 3.730024 4.464451 4.303393 7.617169 1.104498 8.438029 2.211737 5.885843 3.241293 9.869918 2.799291 3.816688 4.510411 7.723183 8.029295 0.000000 4.996180 5.394797 6.445028 2.102387 7.191029 2.494602 4.730603 4.046059 7.881206 1.103396 8.407356 2.204967 6.201648 2.608746 9.856278 2.879903 4.484430 4.345014 8.029162 8.473228 1.818895 0.000000 5.668057 3.198721 2.579538 6.218606 3.801639 5.969986 4.289850 3.960546 2.167879 7.642148 1.109887 8.287195 3.374946 5.385409 2.177887 9.793638 5.045059 3.646457 2.584034 3.104172 8.098393 7.864066 0.000000 5.151897 3.644846 2.748237 6.615887 2.759684 6.551146 4.188862 4.408540 2.168299 8.044221 1.110966 8.415569 2.925052 5.879255 2.175191 9.936350 5.024575 4.449608 3.117019 2.505706 8.513556 8.452522 1.766777 0.000000 3.197977 5.666066 6.218720 2.579606 5.969903 3.798235 3.960246 4.288592 7.642282 2.167876 8.286922 1.109885 5.385326 3.372900 9.793391 2.177873 3.647064 5.044189 8.098623 7.864441 2.584235 3.104119 8.097128 8.023519 0.000000 3.647846 5.151567 6.616838 2.748862 6.553547 2.756396 4.410172 4.188905 8.045207 2.168302 8.416195 1.110981 5.881021 2.923974 9.936999 2.175197 4.451410 5.024189 8.514539 8.453737 3.117018 2.505481 8.024419 8.132360 1.766809 0.000000 7.777462 5.739446 4.072133 8.302357 5.224713 8.370876 6.289706 6.218983 2.794389 9.751008 2.185208 10.499850 5.078764 7.678272 1.096219 11.988578 6.799855 5.684657 2.633484 3.287741 10.023861 10.026989 2.548254 3.101280 10.220202 10.369090 0.000000 7.615989 5.437380 4.589047 8.660725 5.157688 8.404258 6.471142 6.398657 3.471329 10.099332 2.171484 10.650682 5.237714 7.847461 1.097630 12.170605 7.213551 6.136115 3.817233 3.868096 10.535134 10.364301 2.516891 2.506324 10.360156 10.353165 1.765162 0.000000 7.401802 5.998573 4.171367 8.596080 4.512832 8.791153 6.212475 6.507683 2.783663 10.061387 2.183287 10.593640 4.781739 8.026868 1.096937 12.097313 6.773994 6.224401 3.147588 2.714581 10.352988 10.488392 3.101976 2.547145 10.153043 10.446532 1.771285 1.764231 0.000000 5.738446 7.776877 8.302023 4.072143 8.369721 5.224038 6.218232 6.289168 9.750636 2.794685 10.499313 2.185203 7.677461 5.078273 11.988140 1.096218 5.683947 6.799452 10.023572 10.026691 2.633486 3.288632 10.220048 10.367934 2.547976 3.101272 12.284228 12.596848 12.398219 0.000000 5.438133 7.615050 8.661133 4.589261 8.405058 5.155194 6.399046 6.470620 10.099775 3.471316 10.650835 2.171480 7.848027 5.236565 12.170771 1.097631 6.136849 7.212975 10.535571 10.364984 3.817139 3.868147 10.360594 10.352760 2.517119 2.506076 12.597428 12.664378 12.582954 1.765168 0.000000 6.000171 7.402496 8.596256 4.171370 8.792046 4.512711 6.508240 6.212674 10.061575 2.783365 10.593753 2.183298 8.027459 4.781775 12.097531 1.096936 6.224554 6.773626 10.353077 10.488735 3.146649 2.714672 10.153480 10.446136 3.101979 2.547398 12.398875 12.583028 12.632478 1.771290 1.764222 0.000000 0.5571802 0.1859324 0.1675858 -10.04720 -9.99058 -9.99048 -9.96217 -9.96216 -9.90232 -9.90230 -9.89007 -9.89007 -1.04694 -1.04593 -0.96579 -0.96550 -0.81832 -0.75784 -0.73303 -0.73236 -0.69505 -0.67296 -0.63762 -0.60794 -0.55809 -0.55503 -0.51182 -0.50661 -0.48959 -0.47839 -0.47242 -0.43592 -0.43517 -0.41838 -0.41419 -0.41037 -0.40511 -0.38359 -0.38298 -0.37417 -0.37269 -0.36402 -0.35370 -0.34174 -0.33567 -0.32277 -0.32239 -0.31541 -0.31342 -0.29675 -0.29426 -0.27269 -0.26923 -0.26228 -0.25722 -0.25132 -0.24824 -0.24343 -0.24029 -0.07165 -0.06432 -0.04373 -0.03654 0.02286 0.02995 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21372 0.77401 1.27538 1.09022 1.29289 0.44179 0.28181 0.45984 0.03435 0.02359 0.02827 1.21372 0.77401 1.27125 1.11613 1.27117 0.43862 0.30219 0.44256 0.03431 0.02432 0.02766 1.13232 0.85936 0.94460 0.88731 1.04505 1.18449 1.21833 0.23188 0.36530 0.38802 1.13232 0.85936 0.94460 0.88730 1.04327 1.19418 1.21043 0.22951 0.37984 0.37591 1.13246 0.85917 0.97647 0.83673 1.24849 1.09379 1.06797 0.34184 0.31626 0.27738 1.13246 0.85917 0.97647 0.83675 1.25064 1.08266 1.07696 0.34344 0.32165 0.27039 1.17441 0.81392 0.71300 0.84677 0.86915 0.85263 0.86194 0.16120 0.22825 0.11921 1.17441 0.81392 0.71299 0.84690 0.86728 0.86341 0.85306 0.15833 0.23831 0.11185 1.17445 0.81412 0.75408 0.60588 0.65703 0.95109 0.97318 0.02992 0.15484 0.15599 1.17445 0.81412 0.75409 0.60583 0.65640 0.94910 0.97577 0.03000 0.14877 0.16200 1.17425 0.81429 0.72656 0.60248 0.87800 0.89260 0.90807 0.06194 0.13923 0.15181 1.17425 0.81429 0.72654 0.60252 0.87835 0.88715 0.91322 0.06246 0.13107 0.15936 1.17452 0.81391 0.80166 0.17764 0.90641 0.78032 0.79745 -0.00240 0.09195 0.10750 1.17452 0.81391 0.80167 0.17768 0.90621 0.77507 0.80291 -0.00311 0.09834 0.10158 1.17420 0.81436 0.72391 0.68469 0.87161 0.92682 0.92683 0.12700 0.22620 0.22525 1.17420 0.81436 0.72392 0.68470 0.87143 0.92739 0.92643 0.12669 0.22768 0.22409 0.48923 0.16012 0.48923 0.16015 0.51501 0.26663 0.51143 0.25867 0.51500 0.26665 0.51145 0.25870 0.50970 0.25971 0.50997 0.24903 0.50970 0.25972 0.50995 0.24900 0.51434 0.27235 0.51267 0.25653 0.51355 0.26787 0.51434 0.27234 0.51267 0.25653 0.51355 0.26790 -0.0232 -3.9194 0.1334 3.9218 -93.7384 -109.6843 -123.9148 -0.3637 -8.7261 -0.3883 15.3741 -0.5718 -14.8023 -0.3637 -8.7261 -0.3883 2.0519 108.7713 1.4743 0.5729 4.2511 0.9592 2.0296 29.1220 -0.2655 -11.5025 -6003.0646 -710.9738 -1161.5867 20.0503 134.5969 19.7765 -6.9416 136.3520 -12.6111 -1125.7916 -1282.9353 -283.2873 -5.5138 46.7513 7.5024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.9125999999999 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:32BrBrOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3;s4;s9;s10;s3s5s7;s4s6s8;s11;s12;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.676570 0.000000 4.175657 3.706342 0.000000 3.703943 4.175706 4.407788 0.000000 3.148993 4.020711 2.337739 5.302313 0.000000 4.026736 3.148252 5.301925 2.337930 5.930321 0.000000 2.005555 2.957764 2.369825 2.821069 2.501629 3.643910 0.000000 2.957481 2.005754 2.821752 2.370009 3.641449 2.501274 1.539881 0.000000 5.396761 4.722769 1.500969 5.890942 2.791610 6.714692 3.782129 4.238468 0.000000 4.729693 5.396753 5.890310 1.501054 6.719921 2.791597 4.241979 3.782358 7.363043 0.000000 5.954982 4.462510 2.498655 6.659904 3.360427 6.990822 4.500729 4.638183 1.533854 8.148157 0.000000 4.481648 5.970596 6.665876 2.498325 7.005923 3.377903 4.650128 4.511775 8.155411 1.533729 8.958932 0.000000 2.933673 3.360819 1.395632 4.222404 1.242761 4.979615 1.540003 2.568413 2.463744 5.687075 3.219482 6.161161 0.000000 3.362433 2.933483 4.222470 1.395725 4.979103 1.242740 2.569438 1.539939 5.684164 2.463814 6.149726 3.231023 3.942170 0.000000 7.378887 5.930635 3.866104 8.140969 4.536689 8.518539 5.982198 6.176614 2.535606 9.622506 1.545174 10.457774 4.610739 7.679615 0.000000 5.952527 7.387459 8.147108 3.866279 8.536792 4.543430 6.189374 5.989073 9.630437 2.535528 10.456494 1.545243 7.692621 4.615879 11.948597 0.000000 2.516084 3.920846 2.678888 2.394423 3.129589 3.919354 1.104545 2.141217 4.096082 3.736641 5.092811 4.183318 2.164087 2.724039 6.506398 5.670518 0.000000 3.920969 2.516114 2.395763 2.680085 3.917812 3.125992 2.141809 1.104593 3.733431 4.093615 4.176514 5.099029 2.723787 2.162753 5.659780 6.508338 2.471423 0.000000 6.178496 5.419569 2.058787 6.102984 3.781827 7.118827 4.403085 4.728249 1.102367 7.511854 2.199562 8.440554 3.288854 6.055353 2.814948 9.850304 4.503944 4.015087 0.000000 5.403455 5.362404 2.126237 6.394644 2.482249 7.343369 4.055293 4.843171 1.105030 7.852063 2.193141 8.489573 2.592961 6.273305 2.829759 9.973450 4.314851 4.512792 1.812302 0.000000 5.431871 6.174412 6.099910 2.059446 7.127232 3.776651 4.733313 4.400410 7.510537 1.102377 8.432501 2.199547 6.059325 3.285640 9.841403 2.818624 4.021758 4.496115 7.514298 7.987198 0.000000 5.359879 5.394480 6.390994 2.126144 7.340699 2.470894 4.840413 4.049307 7.847523 1.104966 8.476948 2.192664 6.270171 2.585832 9.958504 2.825461 4.511946 4.308765 7.983770 8.445646 1.812355 0.000000 6.153643 4.043258 2.692595 6.377217 4.002470 6.514984 4.572756 4.339034 2.165813 7.823722 1.106115 8.757831 3.574354 5.772710 2.188672 10.215928 5.181433 3.741939 2.537691 3.095487 8.126031 8.021996 0.000000 5.425184 4.022126 2.763193 6.683933 2.855065 6.798988 4.278541 4.503004 2.165083 8.176849 1.105037 8.836832 2.987192 6.036681 2.185749 10.364553 5.046128 4.298736 3.099175 2.508541 8.584251 8.508547 1.781309 0.000000 4.082819 6.184098 6.392475 2.696605 6.546114 4.029736 4.364985 4.595860 7.841596 2.166085 8.769875 1.106085 5.797644 3.595951 10.230699 2.188412 3.759238 5.196641 8.143929 8.045421 2.535140 3.095627 8.700889 8.639300 0.000000 4.026679 5.442343 6.685725 2.758688 6.803036 2.881076 4.506067 4.287769 8.178756 2.164958 8.831755 1.105115 6.039774 2.999444 10.360738 2.185771 4.294770 5.052780 8.587204 8.514906 3.099062 2.510798 8.622518 8.588561 1.781441 0.000000 8.032557 6.539466 4.174501 8.370800 5.253992 8.902761 6.459603 6.583863 2.807992 9.814720 2.205555 10.761384 5.158412 8.024859 1.106227 12.208483 6.844968 5.910043 2.636415 3.213597 9.925004 10.140081 2.555820 3.114165 10.546178 10.761790 0.000000 7.940020 6.122758 4.680001 8.788876 5.213613 8.904566 6.642448 6.689112 3.496861 10.264590 2.190810 11.102043 5.331389 8.182961 1.103996 12.597065 7.278591 6.213349 3.826725 3.834557 10.556683 10.514803 2.528029 2.525931 10.943917 10.923663 1.784820 0.000000 7.482446 6.520812 4.218514 8.603996 4.436014 9.108400 6.250184 6.689113 2.807523 10.095818 2.203489 10.821975 4.765648 8.213038 1.105812 12.329586 6.739746 6.275094 3.184323 2.651832 10.301901 10.526610 3.114995 2.548362 10.491568 10.729881 1.789390 1.783682 0.000000 6.570355 8.040015 8.380042 4.176894 8.929544 5.256009 6.602385 6.467215 9.826924 2.807012 10.764104 2.205630 8.044028 5.162521 12.212662 1.106242 5.928315 6.845953 9.937998 10.160265 2.639502 3.206142 10.535072 10.769547 2.556419 3.114246 12.386793 12.923556 12.584099 0.000000 6.150198 7.957181 8.797908 4.679978 8.927508 5.228621 6.705169 6.654254 10.275899 3.496770 11.104688 2.190868 8.199717 5.341349 12.602143 1.103996 6.224614 7.284658 10.568559 10.533429 3.828896 3.831760 10.932549 10.931383 2.526794 2.526787 12.924521 13.248928 12.919359 1.784778 0.000000 6.529085 7.478668 8.604097 4.216876 9.115227 4.431956 6.692870 6.248507 10.096418 2.808373 10.811886 2.203548 8.216865 4.762878 12.319425 1.105802 6.279697 6.735665 10.304151 10.534014 3.191328 2.647951 10.468024 10.724921 3.114782 2.547544 12.569597 12.903411 12.780846 1.789351 1.783763 0.000000 0.4509651 0.1703119 0.1613676 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= 189 189 190 190 190 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8001 NPrTT= 39135 LenC2= 6940 LenP2D= 22228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 2.47D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -717.055278896729 -716.977223987227 0.078054909502 -717.272045135722 -0.294821148495 -717.211330573518 0.060714562204 -717.391384528480 -0.180053954962 -717.433138590413 -0.041754061933 -717.433411673380 -0.000273082967 -717.433438969168 -0.000027295788 -717.433444981564 -0.000006012396 -717.433445125554 -0.000000143989 -717.433445152266 -0.000000026712 -717.433445162797 -0.000000010531 -717.433445163030 -0.000000000232 -717.433445163065 -0.000000000035 -717.433445163 14 6.971755446866e+02 -3.840997094680e+03 1.339241672816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739260. IVT= 133850 IEndB= 133850 NGot= 402653184 MDV= 223621265 LenX= 223621265 LenY= 223583188 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.11339681e-03 -1.54202931e+00 5.24760185e-02 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 35 35 8 8 8 8 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 -0.006574223 0.014278316 0.010255428 0.006838147 0.013391332 -0.011099531 -0.012177095 -0.013537726 -0.008090465 0.011806213 -0.013269832 0.008845841 0.029366126 0.041426261 0.049540322 -0.028894530 0.038281751 -0.052228427 -0.001892524 -0.017722442 0.008410019 0.001642845 -0.018237013 -0.007256380 0.000390458 -0.005613786 -0.002809209 -0.000437287 -0.005386335 0.003191314 -0.002150823 0.006876597 -0.002053019 0.002233989 0.006988331 0.001544229 -0.023698355 -0.032912796 -0.034140526 0.023342021 -0.030693925 0.036442616 0.006787380 0.003099812 -0.002181518 -0.006720936 0.003315120 0.001950851 0.005075854 0.011636430 -0.007860264 -0.004969290 0.012210673 0.007007175 0.007476322 0.002016157 0.000379559 0.003023620 0.000472966 0.000199488 -0.007466045 0.002079032 -0.000529002 -0.003012510 0.000503083 -0.000262846 0.001422770 -0.003215269 0.002275745 0.000951135 -0.003628702 0.000460358 -0.001331122 -0.003277509 -0.002034618 -0.000978765 -0.003685454 -0.000160011 0.000556002 -0.005957416 -0.002725766 0.001642178 0.003479097 -0.002608751 0.002635280 -0.000245933 0.005482678 -0.000614147 -0.005738264 0.003148163 -0.001598283 0.003672850 0.002357262 -0.002674406 -0.000605404 -0.005450712 0.052228427 0.014112206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -717.450844841982 -717.450889343727 -0.000044501745 -717.450889628039 -0.000000284312 -717.450889590473 0.000000037566 -717.450889686097 -0.000000095624 -717.450889688589 -0.000000002492 -717.450889688699 -0.000000000109 -717.450889688704 -0.000000000006 -717.450889688732 -0.000000000028 -717.450889689 9 6.963572717958e+02 -3.785232660296e+03 1.311864825168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739260. IVT= 133850 IEndB= 133850 NGot= 402653184 MDV= 223621265 LenX= 223621265 LenY= 223583188 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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-0.09658 -0.09498 -0.00740 -0.00677 0.10297 -0.09433 0.00813 -0.04244 0.00147 -0.02255 -0.04997 0.03511 0.03147 -0.09017 -0.08496 -0.01647 0.08476 -0.02300 0.01042 -0.00837 -0.00379 0.00384 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 O 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 O 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21527 0.77366 1.29862 1.07392 1.27234 0.47426 0.28408 0.45582 0.03253 0.02365 0.02694 1.21527 0.77361 1.29411 1.10716 1.24354 0.47107 0.30943 0.43378 0.03241 0.02455 0.02622 1.13240 0.85930 0.94869 0.90366 1.05918 1.13826 1.21803 0.27979 0.32098 0.41568 1.13240 0.85930 0.94869 0.90384 1.05673 1.15166 1.20699 0.27676 0.33902 0.40076 1.13255 0.85910 0.98060 0.85666 1.22133 1.11190 1.03804 0.34070 0.33019 0.31180 1.13255 0.85910 0.98061 0.85663 1.22478 1.09894 1.04755 0.34359 0.33546 0.30394 1.17445 0.81394 0.71509 0.84878 0.87216 0.83810 0.85264 0.16512 0.20664 0.11596 1.17446 0.81394 0.71521 0.84775 0.86982 0.85237 0.84056 0.16302 0.21568 0.10988 1.17448 0.81412 0.75297 0.61497 0.65407 0.94669 0.96532 0.03116 0.16717 0.14061 1.17448 0.81412 0.75290 0.61524 0.65284 0.94461 0.96887 0.03020 0.16345 0.14482 1.17427 0.81431 0.72751 0.60530 0.86155 0.91255 0.89483 0.05445 0.17137 0.13937 1.17427 0.81431 0.72761 0.60490 0.86132 0.90744 0.89993 0.05405 0.16460 0.14651 1.17462 0.81395 0.80332 0.20960 0.89530 0.77468 0.76698 0.00363 0.07330 0.11576 1.17462 0.81395 0.80337 0.20931 0.89492 0.76881 0.77318 0.00373 0.08333 0.10664 1.17424 0.81440 0.72344 0.69029 0.86114 0.91889 0.92535 0.12810 0.21440 0.22855 1.17424 0.81440 0.72347 0.69009 0.86061 0.91957 0.92520 0.12740 0.21576 0.22775 0.49820 0.15546 0.49821 0.15552 0.51514 0.26212 0.50992 0.25886 0.51515 0.26189 0.50985 0.25873 0.51196 0.26829 0.51163 0.24566 0.51201 0.26873 0.51163 0.24641 0.51038 0.28060 0.50977 0.25986 0.50974 0.27217 0.51037 0.28062 0.50977 0.25991 0.50974 0.27193 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 Br Br O O O O 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 0.068911 0.068830 -0.275971 -0.276127 -0.182872 -0.183143 -0.602870 -0.602694 -0.261559 -0.261530 -0.355526 -0.354939 0.368850 0.368146 -0.678809 -0.678479 0.346340 0.346265 0.222738 0.231220 0.222963 0.231418 0.219750 0.242717 0.219256 0.241958 0.209024 0.230376 0.218089 0.209010 0.230320 0.218336 0.00000 -1.60721260e-02 -1.93520903e+00 7.22733459e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0409 -4.9188 0.1837 4.9224 -92.0942 -112.6840 -122.1868 -0.4556 -9.5601 -0.2275 16.8942 -3.6957 -13.1984 -0.4556 -9.5601 -0.2275 0.4209 38.2094 4.6827 0.0175 -34.7773 2.4877 2.1250 4.1571 0.5279 -15.1431 -6162.2576 -925.5908 -1162.2014 17.1840 84.5798 18.5812 -3.9965 135.7184 -7.7616 -1214.1980 -1325.6896 -332.8041 -4.0786 37.6115 7.9032 0 -717.4508897 4.361E-9 1.411E-5 12.5603904,-2.7476765,-9.8127139,-0.3387164,-7.107704,-0.1691208 C01 [X(C10H16Br2O4)] -0.0160721 -1.935209 0.0722733 @ -0.000000464 0.000012822 0.000003032 -0.000003261 0.000000449 -0.000008777 0.000031721 0.000019303 0.000006932 -0.000015132 -0.000019616 -0.000024190 -0.000006887 -0.000005325 -0.000011735 0.000000345 -0.000013957 0.000015559 0.000046472 -0.000017803 -0.000000185 -0.000045788 -0.000015242 -0.000006639 -0.000010254 -0.000001698 0.000019477 0.000010267 0.000024067 0.000004162 -0.000019573 0.000011996 0.000000375 -0.000010215 0.000019169 -0.000005485 -0.000051237 0.000015210 0.000004710 0.000053711 0.000017957 -0.000016098 0.000013922 -0.000001738 -0.000001872 0.000002140 -0.000008646 0.000008881 -0.000008640 0.000006284 0.000007432 0.000008361 -0.000000930 -0.000000820 0.000005222 0.000000397 0.000000836 -0.000000980 0.000004616 -0.000004150 -0.000004985 -0.000003432 0.000012992 0.000009105 -0.000010882 0.000000276 0.000004558 -0.000009070 0.000005929 -0.000000049 -0.000005247 -0.000005633 0.000003493 -0.000011282 -0.000005372 -0.000008009 -0.000013328 0.000001618 -0.000003462 0.000005616 0.000004727 0.000004606 0.000001307 0.000008543 0.000001270 -0.000000318 0.000000479 0.000002398 0.000004582 0.000000341 -0.000004463 0.000002949 -0.000013058 -0.000004193 -0.000008214 -0.000002287 343.9125999999999 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:32BrBrOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3;s4;s9;s10;s3s5s7;s4s6s8;s11;s12;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000263037 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H16Br2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.9125999999999 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:32BrBrOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3;s4;s9;s10;s3s5s7;s4s6s8;s11;s12;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12393.inp" -scrdir="/scratch/" chk=000263037-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 000263037 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 79 79 16 16 16 16 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 78.9183361 78.9183361 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 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 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 (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| 0.000270 0.000071 0.062338 0.026065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.662616e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1059.5597030967 194 438 194 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 343.9125999999999 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:32BrBrOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3;s4;s9;s10;s3s5s7;s4s6s8;s11;s12;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.676569 0.000000 4.175656 3.706342 0.000000 3.703942 4.175705 4.407787 0.000000 3.148992 4.020711 2.337738 5.302312 0.000000 4.026735 3.148252 5.301925 2.337930 5.930320 0.000000 2.005555 2.957764 2.369825 2.821070 2.501629 3.643910 0.000000 2.957480 2.005753 2.821752 2.370009 3.641448 2.501274 1.539881 0.000000 5.396761 4.722769 1.500969 5.890942 2.791610 6.714691 3.782129 4.238467 0.000000 4.729692 5.396753 5.890310 1.501055 6.719920 2.791597 4.241979 3.782358 7.363043 0.000000 5.954982 4.462511 2.498655 6.659904 3.360427 6.990822 4.500729 4.638182 1.533854 8.148157 0.000000 4.481647 5.970595 6.665875 2.498325 7.005922 3.377903 4.650128 4.511774 8.155410 1.533730 8.958932 0.000000 2.933673 3.360819 1.395632 4.222404 1.242761 4.979615 1.540003 2.568412 2.463744 5.687075 3.219481 6.161161 0.000000 3.362433 2.933482 4.222470 1.395725 4.979102 1.242740 2.569438 1.539939 5.684165 2.463815 6.149726 3.231022 3.942171 0.000000 7.378887 5.930635 3.866105 8.140969 4.536690 8.518539 5.982198 6.176614 2.535606 9.622507 1.545175 10.457774 4.610739 7.679615 0.000000 5.952527 7.387458 8.147108 3.866279 8.536791 4.543430 6.189375 5.989073 9.630437 2.535528 10.456494 1.545243 7.692622 4.615879 11.948597 0.000000 2.516084 3.920846 2.678887 2.394423 3.129589 3.919354 1.104546 2.141217 4.096082 3.736642 5.092811 4.183318 2.164087 2.724040 6.506398 5.670518 0.000000 3.920969 2.516114 2.395763 2.680084 3.917811 3.125992 2.141809 1.104593 3.733431 4.093614 4.176515 5.099028 2.723788 2.162753 5.659780 6.508338 2.471423 0.000000 6.178496 5.419569 2.058787 6.102983 3.781827 7.118826 4.403085 4.728249 1.102367 7.511853 2.199563 8.440554 3.288853 6.055353 2.814948 9.850304 4.503944 4.015087 0.000000 5.403456 5.362404 2.126238 6.394644 2.482250 7.343369 4.055293 4.843171 1.105030 7.852064 2.193141 8.489573 2.592962 6.273305 2.829759 9.973450 4.314851 4.512792 1.812301 0.000000 5.431870 6.174411 6.099909 2.059445 7.127232 3.776651 4.733314 4.400410 7.510537 1.102376 8.432500 2.199546 6.059325 3.285639 9.841403 2.818624 4.021758 4.496113 7.514298 7.987198 0.000000 5.359879 5.394480 6.390994 2.126145 7.340699 2.470895 4.840414 4.049308 7.847524 1.104967 8.476948 2.192665 6.270172 2.585832 9.958504 2.825460 4.511947 4.308765 7.983770 8.445646 1.812355 0.000000 6.153643 4.043259 2.692595 6.377216 4.002470 6.514984 4.572755 4.339034 2.165812 7.823721 1.106115 8.757830 3.574354 5.772709 2.188672 10.215928 5.181432 3.741939 2.537691 3.095487 8.126030 8.021996 0.000000 5.425184 4.022127 2.763193 6.683933 2.855065 6.798988 4.278541 4.503004 2.165082 8.176849 1.105036 8.836831 2.987192 6.036680 2.185750 10.364553 5.046128 4.298737 3.099174 2.508541 8.584250 8.508547 1.781309 0.000000 4.082819 6.184098 6.392475 2.696605 6.546113 4.029735 4.364985 4.595861 7.841596 2.166085 8.769875 1.106085 5.797644 3.595951 10.230699 2.188412 3.759238 5.196641 8.143929 8.045422 2.535139 3.095627 8.700888 8.639300 0.000000 4.026679 5.442343 6.685725 2.758688 6.803036 2.881076 4.506068 4.287770 8.178756 2.164959 8.831755 1.105115 6.039775 2.999445 10.360739 2.185771 4.294771 5.052780 8.587205 8.514907 3.099062 2.510799 8.622518 8.588561 1.781441 0.000000 8.032557 6.539467 4.174501 8.370800 5.253992 8.902761 6.459603 6.583863 2.807992 9.814720 2.205555 10.761384 5.158411 8.024859 1.106227 12.208483 6.844967 5.910043 2.636415 3.213597 9.925004 10.140081 2.555820 3.114165 10.546178 10.761791 0.000000 7.940020 6.122759 4.680001 8.788876 5.213613 8.904567 6.642448 6.689112 3.496860 10.264590 2.190810 11.102043 5.331389 8.182961 1.103996 12.597065 7.278591 6.213350 3.826725 3.834556 10.556682 10.514803 2.528030 2.525931 10.943918 10.923663 1.784820 0.000000 7.482447 6.520813 4.218514 8.603996 4.436014 9.108400 6.250184 6.689113 2.807523 10.095818 2.203489 10.821975 4.765648 8.213038 1.105813 12.329586 6.739746 6.275094 3.184324 2.651832 10.301900 10.526611 3.114996 2.548362 10.491569 10.729881 1.789391 1.783682 0.000000 6.570354 8.040014 8.380041 4.176894 8.929544 5.256009 6.602385 6.467215 9.826924 2.807012 10.764104 2.205630 8.044028 5.162521 12.212662 1.106241 5.928315 6.845952 9.937998 10.160265 2.639502 3.206142 10.535071 10.769546 2.556418 3.114245 12.386792 12.923556 12.584099 0.000000 6.150197 7.957180 8.797907 4.679978 8.927507 5.228621 6.705169 6.654254 10.275899 3.496770 11.104688 2.190868 8.199717 5.341349 12.602143 1.103997 6.224614 7.284657 10.568559 10.533429 3.828896 3.831759 10.932549 10.931382 2.526793 2.526786 12.924520 13.248927 12.919359 1.784778 0.000000 6.529085 7.478667 8.604096 4.216876 9.115227 4.431955 6.692870 6.248507 10.096418 2.808373 10.811886 2.203548 8.216865 4.762877 12.319425 1.105802 6.279697 6.735664 10.304151 10.534015 3.191328 2.647951 10.468023 10.724921 3.114782 2.547544 12.569597 12.903411 12.780846 1.789351 1.783764 0.000000 C10H16Br2O4 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 0 343.9125999999999 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:32BrBrOOO1O1CCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3;s4;s9;s10;s3s5s7;s4s6s8;s11;s12;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4509652 0.1703119 0.1613676 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= 8001 NPrTT= 39135 LenC2= 6940 LenP2D= 22228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 2.47D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -717.072494672093 -716.897332056590 0.175162615503 -717.251734206084 -0.354402149494 -717.173272137666 0.078462068417 -717.419507622116 -0.246235484449 -717.450507721705 -0.031000099589 -717.450833474036 -0.000325752331 -717.450913357853 -0.000079883817 -717.450923949245 -0.000010591392 -717.450924439412 -0.000000490167 -717.450924606904 -0.000000167492 -717.450924639534 -0.000000032630 -717.450924640138 -0.000000000604 -717.450924640184 -0.000000000046 -717.450924640175 0.000000000010 -717.450924640 15 6.963574481758e+02 -3.785232965105e+03 1.311864889193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739580. IVT= 134170 IEndB= 134170 NGot= 939524096 MDV= 760491857 LenX= 760491857 LenY= 760453780 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523578 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615018. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.19D-15 1.01D-09 XBig12= 1.87D+02 4.38D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.19D-15 1.01D-09 XBig12= 1.34D+02 3.40D+00. 96 vectors produced by pass 2 Test12= 8.19D-15 1.01D-09 XBig12= 5.44D-01 1.50D-01. 96 vectors produced by pass 3 Test12= 8.19D-15 1.01D-09 XBig12= 4.07D-04 2.29D-03. 59 vectors produced by pass 4 Test12= 8.19D-15 1.01D-09 XBig12= 4.90D-08 1.85D-05. 3 vectors produced by pass 5 Test12= 8.19D-15 1.01D-09 XBig12= 3.59D-12 2.51D-07. 3 vectors produced by pass 6 Test12= 8.19D-15 1.01D-09 XBig12= 7.51D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 449 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.964 -10.396 132.654 -0.094 -0.048 138.446 233.793 -8.427 232.193 -0.288 -0.145 267.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1752.900S Wed Mar 7 00:38:27 2018 -18.82402 -18.82396 -18.78128 -18.78122 -10.05292 -10.05286 -9.99536 -9.99527 -9.96676 -9.96671 -9.90845 -9.90827 -9.89772 -9.89765 -1.02740 -1.02636 -0.95173 -0.95151 -0.80620 -0.74954 -0.73117 -0.73075 -0.69640 -0.66783 -0.63671 -0.60908 -0.55811 -0.55506 -0.51575 -0.51012 -0.48600 -0.47320 -0.46318 -0.43703 -0.43521 -0.41775 -0.41115 -0.40731 -0.40464 -0.38183 -0.38089 -0.37144 -0.36916 -0.35952 -0.35330 -0.34291 -0.33381 -0.32349 -0.32285 -0.31773 -0.31700 -0.30133 -0.29982 -0.27276 -0.27146 -0.26067 -0.25623 -0.25068 -0.24965 -0.24300 -0.24076 -0.07988 -0.07939 -0.05666 -0.04940 0.02494 0.02977 0.03518 0.04144 0.04633 0.06401 0.06634 0.07547 0.09446 0.09647 0.10161 0.10272 0.11718 0.11904 0.13191 0.13265 0.13277 0.14808 0.15400 0.15405 0.15636 0.16184 0.16460 0.16815 0.18183 0.18630 0.18837 0.19451 0.19611 0.19837 0.20939 0.21750 0.21981 0.24529 0.26279 0.26648 0.26658 0.26722 0.27078 0.27551 0.28446 0.29431 0.30460 0.31328 0.31410 0.32167 0.33807 0.34152 0.34311 0.35671 0.37831 0.38093 0.39657 0.39896 0.40176 0.41060 0.41783 0.42570 0.43077 0.43402 0.44217 0.47138 0.47868 0.48939 0.49851 0.50172 0.50423 0.51893 0.54702 0.55173 0.60114 0.60799 0.68649 0.68701 0.75461 0.79417 0.79520 0.80692 0.80818 0.82744 0.83877 0.84334 0.86131 0.86920 0.90012 0.92276 0.92466 0.92624 0.94229 1.00367 1.00726 1.01394 1.03157 1.03579 1.04864 1.04931 1.07748 1.07931 1.10277 1.10974 1.14969 1.15984 1.17295 1.19225 1.19855 1.25883 1.28729 1.33227 1.33736 1.66168 1.68012 1.71811 1.72729 6.69222 7.23808 22.32937 22.44906 22.47061 22.47232 22.54706 22.57641 22.58184 22.62191 22.63985 22.64014 41.48954 41.49351 41.52847 41.53328 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 Br Br O O O O 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 0.068915 0.068785 -0.275968 -0.276100 -0.182856 -0.183128 -0.602968 -0.602547 -0.261642 -0.261619 -0.355422 -0.354876 0.368869 0.368174 -0.678802 -0.678471 0.346337 0.346222 0.222749 0.231234 0.222973 0.231433 0.219708 0.242687 0.219232 0.241946 0.209017 0.230370 0.218094 0.209002 0.230312 0.218340 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 Br Br O O O O C C C C C C C C C C 0.068915 0.068785 -0.275968 -0.276100 -0.182856 -0.183128 -0.256632 -0.256325 0.192341 0.192788 0.106974 0.106301 0.368869 0.368174 -0.021321 -0.020817 0.00000 -5.70532207e-03 -1.43474671e-02 1.93662419e+00 1.83964127e+02 -1.03958616e+01 1.32653814e+02 -9.43990938e-02 -4.77953413e-02 1.38446360e+02 -3.0212 -0.0005 -0.0004 -0.0001 5.5729 7.3218 20.4643 27.4463 29.7136 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4339 27.4068 29.6987 35.2570 49.8427 60.2734 65.6520 81.7001 84.1946 98.8083 111.7518 112.7002 165.4507 216.4826 222.6266 223.4140 238.2401 274.1303 276.7229 288.5893 304.8795 321.0553 404.8667 458.4795 491.7928 508.5537 635.0672 651.5803 658.9910 722.5324 758.7975 762.7749 772.5079 817.9985 838.7048 884.3042 888.5805 899.1266 902.3348 951.7473 960.7594 1044.4690 1045.0348 1045.2982 1096.2286 1117.9540 1124.6197 1132.2864 1151.6065 1159.8355 1160.8976 1202.1473 1242.0525 1246.7307 1248.5804 1259.0617 1290.6186 1291.2208 1308.7301 1309.0102 1367.1544 1367.1906 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