Gaussian 09 GINC-KIMIK2070 CBGUSER 000284858 EM64L-G09RevD.01 29-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 278.9829609999999 0 1 AuxInfo=1/0/N:14,15,9,10,13,12,11,8,7,6,1,5,3,4,2/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:29BrP4OOO1C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s6;s6;s3;s4;s7;s8;s11s12;s9;s10;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9798.inp" -scrdir="/scratch/" chk=000284858.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 000284858 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 79 31 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 78.9183361 30.9737634 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 3 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 4 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 7 3 4 5 6 9 10 7 8 11 12 16 14 17 18 15 19 20 13 21 13 22 23 24 25 26 27 28 29 1.9242 1.6674 1.6455 1.4741 1.8552 1.4523 1.4579 1.3906 1.3992 1.4011 1.3993 1.0983 1.5168 1.1064 1.1098 1.5177 1.1064 1.107 1.3983 1.0914 1.3976 1.089 1.0907 1.0956 1.0969 1.1056 1.0943 1.0997 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 2 7 1 1 6 6 6 12 3 3 3 14 14 17 4 4 4 15 15 19 7 7 13 8 8 13 11 11 12 9 9 9 24 24 25 10 10 10 27 27 28 2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 5 6 5 6 6 9 10 7 8 8 6 11 11 12 16 16 14 17 18 17 18 18 15 19 20 19 20 20 13 21 21 13 22 22 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 102.408 116.646 98.1112 112.015 107.7703 118.0042 116.3843 117.3832 126.9047 113.3859 119.629 124.1062 115.2993 120.5896 120.273 121.075 118.6486 111.5823 110.0939 100.7162 112.5793 111.9573 109.2851 103.2757 110.5343 108.2039 111.8 112.3477 110.4104 119.5518 120.828 119.6198 119.7676 120.058 120.1741 120.1863 119.6671 120.1465 111.3214 111.6928 112.173 107.8014 107.0143 106.5536 111.8178 110.8054 110.9503 108.4217 108.4691 106.1695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 8 8 2 2 7 7 1 1 6 6 6 6 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 7 7 21 21 8 8 22 22 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 4 4 4 6 6 6 6 6 6 9 9 9 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 9 9 9 10 10 10 7 8 7 8 7 8 14 17 18 15 19 20 1 11 1 11 12 16 12 16 13 21 13 21 13 22 13 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 12 23 12 23 11 23 11 23 -85.635 37.0361 164.0601 -49.472 -175.2238 53.3675 149.761 -33.5431 43.8827 -139.4213 -84.1617 92.5343 -74.6537 51.1058 166.3925 -170.1053 -50.3808 70.6302 -4.819 176.0185 178.67 -0.4925 -176.6938 3.9875 0.267 -179.0517 -178.9931 1.2096 0.2399 -179.5574 0.2089 179.998 179.544 -0.6669 -168.3199 -47.7585 71.7949 67.3037 -172.1348 -52.5814 -56.2906 64.2709 -176.1757 -173.7832 -52.7021 64.974 67.3661 -171.5528 -53.8767 -57.4213 63.6598 -178.6641 0.2409 -179.7795 -179.9593 0.0203 -0.4631 179.5574 179.748 -0.2315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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 29 29 29 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= 7381 NPrTT= 36119 LenC2= 6891 LenP2D= 22271. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 8.00D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00410 0.00540 0.00553 0.00728 0.01522 0.01548 0.02079 0.02095 0.02100 0.02111 0.02116 0.02142 0.02169 0.02408 0.02837 0.05329 0.05516 0.05610 0.05704 0.05720 0.05764 0.05827 0.05847 0.08837 0.11018 0.11273 0.11698 0.13413 0.13605 0.13923 0.15718 0.15814 0.15994 0.16000 0.16001 0.16002 0.16005 0.16008 0.16053 0.16093 0.16919 0.17217 0.21559 0.21935 0.22020 0.22309 0.22579 0.22708 0.23605 0.24811 0.25055 0.25392 0.29499 0.30619 0.30775 0.32689 0.32909 0.32990 0.33006 0.33174 0.33727 0.33881 0.34025 0.34081 0.34244 0.34374 0.34669 0.34745 0.34939 0.36657 0.37674 0.39469 0.40730 0.41826 0.43016 0.45781 0.45945 0.46934 0.48304 0.67502 RFO step: Lambda=-8.85235235D-08. 1 2 3 0.00209535 0.00000302 0.00000000 0.00000123 0.00000005 0.00000005 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 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 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 3.69885 3.29659 3.29331 3.00208 3.52819 2.82605 2.81666 2.67670 2.68117 2.66749 2.66546 2.06583 2.89245 2.09141 2.08488 2.88446 2.09464 2.09281 2.66934 2.06678 2.66973 2.06852 2.06959 2.09133 2.08628 2.08396 2.09018 2.08450 2.08441 1.81138 2.00423 1.72243 1.92400 1.87732 2.09579 2.04716 2.07807 2.13230 2.07678 2.07371 2.11882 2.05340 2.11097 2.10450 2.06657 2.11212 1.93855 1.91138 1.80714 1.93972 1.95798 1.90434 1.85177 1.90763 1.90686 1.94359 1.95299 1.90002 2.08665 2.09154 2.10500 2.09290 2.08961 2.10066 2.09764 2.08321 2.10233 1.91646 1.93272 1.92590 1.88933 1.89402 1.90460 1.92080 1.93145 1.92694 1.89641 1.89621 1.89122 -1.54218 0.55915 2.81073 -0.98482 -3.13959 0.82915 3.07371 -0.09821 1.19699 -1.97494 -1.02056 2.09070 -1.54083 0.60820 2.63753 3.07818 -1.10748 0.96988 -0.03733 3.10782 3.13454 -0.00349 -3.11070 0.02862 0.00159 3.14091 -3.13613 0.00696 0.00203 -3.13807 0.00173 3.13959 -3.13753 0.00033 -3.05088 -0.96540 1.14529 1.09965 -3.09805 -0.98737 -1.03769 1.04779 -3.12471 3.12591 -1.06101 1.03276 1.05192 -3.13499 -1.04122 -1.07906 1.01721 3.11098 0.00136 -3.13903 3.14145 0.00106 -0.00323 3.13715 -3.14106 -0.00069 -0.00002 0.00002 -0.00005 -0.00009 -0.00002 -0.00003 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 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-0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00030 0.00008 0.00018 0.00019 0.00024 -0.00038 0.00005 -0.00011 -0.00001 0.00002 -0.00001 0.00004 -0.00005 0.00001 0.00000 0.00002 -0.00002 0.00015 -0.00002 0.00006 -0.00007 -0.00007 -0.00004 0.00004 -0.00007 -0.00005 0.00001 -0.00004 0.00010 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00006 0.00000 0.00010 0.00001 -0.00003 -0.00002 0.00006 -0.00001 0.00004 -0.00002 -0.00003 -0.00004 -0.00145 -0.00138 -0.00168 -0.00019 -0.00020 -0.00003 0.00016 0.00007 0.00036 0.00027 0.00018 0.00009 0.00169 0.00169 0.00167 -0.00073 -0.00074 -0.00068 -0.00050 -0.00019 -0.00042 -0.00011 0.00021 0.00010 0.00013 0.00002 0.00029 0.00029 -0.00001 -0.00001 -0.00002 0.00006 0.00008 0.00017 -0.00017 -0.00019 -0.00016 -0.00020 -0.00022 -0.00019 -0.00005 -0.00007 -0.00003 0.00003 0.00003 0.00000 0.00008 0.00009 0.00006 -0.00003 -0.00002 -0.00005 0.00012 0.00003 0.00011 0.00002 -0.00010 -0.00001 -0.00019 -0.00010 -0.00008 0.00002 -0.00008 -0.00016 -0.00008 -0.00001 0.00007 0.00004 -0.00007 0.00002 0.00001 0.00003 0.00005 0.00001 -0.00004 -0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00011 -0.00018 0.00003 0.00003 -0.00008 -0.00004 -0.00004 0.00009 0.00010 0.00002 -0.00011 0.00000 0.00005 -0.00005 0.00027 0.00007 -0.00031 0.00011 -0.00011 -0.00005 -0.00011 -0.00005 -0.00008 0.00005 0.00009 0.00008 0.00005 -0.00001 -0.00004 -0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00012 -0.00004 0.00002 -0.00016 0.00005 -0.00006 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00204 -0.00190 -0.00184 -0.00006 -0.00014 -0.00012 0.00021 0.00060 0.00027 0.00066 0.00026 0.00065 -0.00018 0.00019 0.00000 -0.00077 -0.00079 -0.00077 -0.00006 -0.00016 -0.00045 -0.00055 -0.00021 -0.00040 0.00016 -0.00003 0.00048 0.00026 0.00058 0.00036 0.00020 0.00004 0.00039 0.00023 -0.00018 -0.00007 0.00004 -0.00053 -0.00043 -0.00031 -0.00047 -0.00036 -0.00025 -0.00033 -0.00031 -0.00031 -0.00024 -0.00022 -0.00022 -0.00045 -0.00043 -0.00043 -0.00021 -0.00011 0.00001 0.00010 -0.00017 -0.00027 -0.00001 -0.00011 -0.00009 0.00008 -0.00042 0.00008 -0.00013 -0.00022 0.00016 0.00004 -0.00007 0.00002 0.00001 0.00003 0.00005 0.00000 0.00001 -0.00006 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00032 0.00011 0.00018 0.00030 0.00006 -0.00035 0.00008 -0.00019 -0.00005 -0.00002 0.00008 0.00014 -0.00004 -0.00011 0.00000 0.00007 -0.00008 0.00042 0.00005 -0.00025 0.00005 -0.00019 -0.00009 -0.00007 -0.00012 -0.00013 0.00006 0.00006 0.00018 0.00005 0.00001 -0.00006 -0.00003 0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00006 0.00011 0.00005 0.00004 -0.00019 0.00003 0.00000 0.00002 0.00005 0.00001 -0.00002 -0.00006 -0.00348 -0.00327 -0.00352 -0.00025 -0.00034 -0.00015 0.00036 0.00067 0.00062 0.00093 0.00044 0.00075 0.00151 0.00188 0.00167 -0.00150 -0.00152 -0.00145 -0.00056 -0.00036 -0.00087 -0.00066 -0.00001 -0.00030 0.00029 0.00000 0.00077 0.00055 0.00057 0.00036 0.00017 0.00010 0.00047 0.00040 -0.00035 -0.00027 -0.00011 -0.00073 -0.00065 -0.00050 -0.00052 -0.00043 -0.00028 -0.00030 -0.00028 -0.00031 -0.00016 -0.00013 -0.00016 -0.00048 -0.00045 -0.00048 -0.00010 -0.00009 0.00012 0.00013 -0.00027 -0.00028 -0.00020 -0.00021 3.69875 3.29667 3.29289 3.00216 3.52806 2.82583 2.81682 2.67674 2.68111 2.66751 2.66547 2.06586 2.89250 2.09141 2.08489 2.88440 2.09460 2.09278 2.66934 2.06679 2.66973 2.06852 2.06959 2.09133 2.08628 2.08397 2.09015 2.08451 2.08443 1.81106 2.00434 1.72261 1.92429 1.87738 2.09544 2.04724 2.07788 2.13225 2.07676 2.07379 2.11896 2.05336 2.11086 2.10450 2.06664 2.11204 1.93897 1.91143 1.80689 1.93977 1.95779 1.90425 1.85170 1.90751 1.90672 1.94365 1.95305 1.90020 2.08669 2.09155 2.10494 2.09287 2.08965 2.10066 2.09765 2.08323 2.10230 1.91640 1.93283 1.92596 1.88937 1.89383 1.90463 1.92080 1.93148 1.92699 1.89642 1.89619 1.89115 -1.54566 0.55587 2.80721 -0.98506 -3.13993 0.82900 3.07408 -0.09754 1.19761 -1.97400 -1.02012 2.09144 -1.53932 0.61009 2.63920 3.07668 -1.10901 0.96842 -0.03789 3.10747 3.13368 -0.00415 -3.11071 0.02832 0.00188 3.14091 -3.13536 0.00751 0.00260 -3.13771 0.00191 3.13970 -3.13705 0.00073 -3.05123 -0.96566 1.14517 1.09892 -3.09870 -0.98786 -1.03821 1.04736 -3.12499 3.12560 -1.06129 1.03245 1.05177 -3.13513 -1.04138 -1.07954 1.01676 3.11050 0.00126 -3.13912 3.14156 0.00118 -0.00350 3.13687 -3.14126 -0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000015 0.007169 0.002096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.476960e-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 1 2 2 2 2 3 4 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 7 3 4 5 6 9 10 7 8 11 12 16 14 17 18 15 19 20 13 21 13 22 23 24 25 26 27 28 29 1.9573 1.7445 1.7427 1.5886 1.867 1.4955 1.4905 1.4164 1.4188 1.4116 1.4105 1.0932 1.5306 1.1067 1.1033 1.5264 1.1084 1.1075 1.4126 1.0937 1.4128 1.0946 1.0952 1.1067 1.104 1.1028 1.1061 1.1031 1.103 -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 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 3 3 3 4 4 5 2 2 2 2 7 1 1 6 6 6 12 3 3 3 14 14 17 4 4 4 15 15 19 7 7 13 8 8 13 11 11 12 9 9 9 24 24 25 10 10 10 27 27 28 2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 5 6 5 6 6 9 10 7 8 8 6 11 11 12 16 16 14 17 18 17 18 18 15 19 20 19 20 20 13 21 21 13 22 22 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 103.7842 114.8342 98.6878 110.2369 107.5626 120.0799 117.2935 119.0648 122.1719 118.9909 118.8149 121.3992 117.6509 120.9495 120.5788 118.4056 121.0155 111.0708 109.5141 103.5418 111.1379 112.1841 109.1105 106.0984 109.2989 109.2548 111.3592 111.8981 108.8631 119.556 119.8362 120.6077 119.9144 119.7261 120.3591 120.1859 119.3594 120.4547 109.805 110.7364 110.346 108.2508 108.5194 109.1256 110.0537 110.6641 110.4056 108.6561 108.6447 108.3586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 8 8 2 2 7 7 1 1 6 6 6 6 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 7 7 21 21 8 8 22 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 3 3 3 4 4 4 6 6 6 6 6 6 9 9 9 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 9 9 9 10 10 10 7 8 7 8 7 8 14 17 18 15 19 20 1 11 1 11 12 16 12 16 13 21 13 21 13 22 13 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 12 23 12 23 11 23 11 -88.3602 32.0368 161.0429 -56.4259 -179.8852 47.5068 176.1109 -5.627 68.5824 -113.1555 -58.4739 119.7882 -88.283 34.8474 151.1194 176.3664 -63.4541 55.5698 -2.1389 178.0652 179.596 -0.1999 -178.2299 1.64 0.0912 179.9611 -179.6869 0.3988 0.1164 -179.7979 0.0994 179.8855 -179.7671 0.019 -174.8025 -55.3131 65.6201 63.0054 -177.5052 -56.572 -59.4555 60.0339 -179.0329 179.1012 -60.7914 59.173 60.2707 -179.622 -59.6575 -61.8256 58.2817 178.2462 0.0779 -179.8532 179.9916 0.0606 -0.185 179.7453 -179.9697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.9829609999999 AuxInfo=1/0/N:14,15,9,10,13,12,11,8,7,6,1,5,3,4,2/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:29BrP4OOO1C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s6;s6;s3;s4;s7;s8;s11s12;s9;s10;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.587645 0.000000 4.975284 1.667353 0.000000 3.278990 1.645540 2.582044 0.000000 4.180787 1.474076 2.675351 2.588284 0.000000 2.938931 1.855247 2.663630 2.830766 2.860594 0.000000 1.924222 2.911048 3.961265 3.372296 3.751900 1.390619 0.000000 4.229176 2.731345 2.800158 3.955538 3.621861 1.399162 2.411497 0.000000 6.158696 2.653593 1.452330 3.326644 3.087986 4.036059 5.328758 4.124981 0.000000 3.612693 2.653318 2.956351 1.457901 3.911328 3.221109 3.612208 4.169986 3.827868 0.000000 2.823111 4.192711 5.015481 4.732818 4.992931 2.424848 1.401092 2.795373 6.431696 4.774777 0.000000 4.712637 4.066905 4.151668 5.163585 4.894479 2.426829 2.792060 1.399257 5.467867 5.207428 2.423548 0.000000 4.150114 4.644325 5.086841 5.478439 5.460403 2.798479 2.418841 2.419277 6.484589 5.460049 1.398287 1.397564 0.000000 6.836537 3.267186 2.455709 4.339891 3.081445 4.566906 5.900487 4.473256 1.516787 5.121494 6.932837 5.758881 6.867084 0.000000 3.904710 3.891022 4.389828 2.333510 4.907267 4.489903 4.549634 5.577065 5.057625 1.517745 5.675778 6.528372 6.569912 6.350477 0.000000 5.117444 2.809243 2.323182 4.174992 3.597433 2.179506 3.414855 1.098291 3.441588 4.432851 3.893435 2.153544 3.406161 3.660983 5.924225 0.000000 6.123589 2.825626 2.106552 2.994869 3.144245 4.478563 5.634095 4.859800 1.106422 3.578602 6.863375 6.237224 7.114719 2.193980 4.553827 4.339656 0.000000 6.869198 3.513503 1.985048 4.043976 4.150235 4.624521 5.922050 4.499251 1.109831 4.187837 6.913335 5.731753 6.827582 2.188892 5.424749 3.711482 1.807483 0.000000 3.162672 2.837688 3.172253 2.116880 4.219916 2.701000 2.883471 3.586529 4.336744 1.106396 3.868957 4.415920 4.533131 5.547596 2.185150 4.046850 4.333602 4.634154 0.000000 4.658765 2.962800 2.631522 2.087899 4.232924 3.710858 4.377511 4.367620 3.270400 1.107012 5.474115 5.461626 5.938827 4.714047 2.192421 4.377997 3.044617 3.391314 1.817652 0.000000 2.896214 5.080929 6.016350 5.417442 5.816188 3.416628 2.172856 3.886697 7.427428 5.406043 1.091351 3.409310 2.157476 7.955922 6.081659 4.984704 7.783858 7.927249 4.482206 6.207494 0.000000 5.801256 4.887683 4.693885 6.068398 5.658142 3.413105 3.881061 2.161095 5.887798 6.066394 3.411005 1.089008 2.160806 6.058535 7.440692 2.471392 6.773063 6.013732 5.297843 6.178817 4.308030 0.000000 4.978042 5.733940 6.120760 6.544501 6.517315 3.889175 3.406842 3.409678 7.507602 6.453339 2.157459 2.161929 1.090716 7.853289 7.508710 4.305529 8.173111 7.793614 5.474765 6.922597 2.477540 2.492706 0.000000 7.860768 4.289092 3.400701 5.195190 4.018891 5.653052 6.985108 5.528241 2.170152 5.933570 8.024244 6.785603 7.932236 1.095638 7.074379 4.658805 2.599286 2.522835 6.454392 5.412259 9.048801 7.010669 8.902950 0.000000 7.009676 3.555770 2.654480 4.874218 3.465056 4.442610 5.809093 4.032449 2.175759 5.565100 6.665696 5.181212 6.395273 1.096942 6.920510 3.092265 3.107138 2.578788 5.792938 5.181859 7.725923 5.323877 7.308750 1.771599 0.000000 6.459943 3.054425 2.846162 4.173535 2.387518 4.468781 5.698141 4.589467 2.188365 5.220787 6.793714 5.888927 6.868711 1.105648 6.350010 3.957595 2.526894 3.119135 5.671841 5.025298 7.761013 6.303340 7.876159 1.769693 1.765457 0.000000 4.640302 4.781911 5.041932 3.318969 5.906847 5.197615 5.205125 6.159366 5.705473 2.176120 6.176139 6.998750 7.006128 7.095377 1.094273 6.500455 5.241395 5.889076 2.595726 2.541826 6.524502 7.855659 7.870828 7.778217 7.629166 7.215688 0.000000 4.580775 4.142913 4.623737 2.516746 4.924647 5.119167 5.315140 6.220058 4.994572 2.167598 6.542337 7.296524 7.434845 6.244771 1.099672 6.446061 4.278514 5.414810 3.095138 2.568359 6.982917 8.195948 8.417610 6.849213 6.962164 6.190431 1.779675 0.000000 3.194211 4.121994 4.961660 2.622574 5.010075 4.499804 4.251292 5.727911 5.754762 2.169233 5.333891 6.573760 6.404575 6.921372 1.099430 6.242303 5.285126 6.245341 2.501269 3.105092 5.575472 7.564593 7.304089 7.717110 7.450175 6.777901 1.780009 1.758236 0.000000 0.5431610 0.3423009 0.2539210 -9.95824 -9.95555 -9.94232 -9.93231 -9.93080 -9.93051 -9.92540 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-0.00447 -0.01667 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 1.21454 0.79244 1.38790 0.97649 1.30435 0.51756 0.21217 0.49163 0.02387 0.01451 0.01958 0.74221 1.22735 0.95355 1.02654 1.02484 0.19533 1.83229 1.82909 1.83406 0.16428 0.16561 0.16446 0.60697 0.55619 0.60121 0.34339 0.29306 0.10510 1.13230 0.85946 0.92635 0.95426 1.02793 1.24520 1.18099 0.28216 0.47875 0.45523 1.13233 0.85940 0.92939 0.96647 1.28934 1.10498 1.05488 0.49854 0.35566 0.29711 1.13251 0.85916 0.95430 1.00365 1.18793 1.18265 1.03387 0.46099 0.45622 0.31868 1.17426 0.81395 0.73240 0.57002 0.90014 0.91030 0.83881 0.00961 -0.07039 0.18489 1.17445 0.81386 0.73935 0.75899 0.94617 0.79375 0.81569 0.04964 -0.00242 0.23155 1.17439 0.81398 0.75811 0.53739 0.95103 0.89781 0.76767 0.07705 0.08020 0.17364 1.17442 0.81423 0.75048 0.58340 0.69127 0.93987 0.95384 0.06032 0.12302 0.15798 1.17441 0.81420 0.74925 0.60523 0.96994 0.91507 0.70190 0.19179 0.07589 0.04090 1.17438 0.81404 0.75774 0.49802 0.91822 0.91483 0.79121 0.08325 0.06174 0.17374 1.17438 0.81410 0.75552 0.51624 0.91184 0.92313 0.78775 -0.03618 0.16146 0.22538 1.17441 0.81411 0.75990 0.51975 0.94305 0.89630 0.77443 0.12664 0.00613 0.20605 1.17419 0.81438 0.72659 0.67629 0.92942 0.89231 0.91411 0.21142 0.15422 0.18363 1.17420 0.81432 0.72729 0.67880 0.93890 0.85782 0.93151 0.23208 0.10732 0.20858 0.50863 0.20821 0.51496 0.26487 0.51374 0.26732 0.51564 0.25780 0.51478 0.25485 0.51324 0.22509 0.51735 0.23802 0.51647 0.23997 0.51133 0.27298 0.51111 0.26934 0.50298 0.21302 0.51260 0.28019 0.50920 0.25455 0.51043 0.24746 1.0192 1.4956 4.6071 4.9498 -90.3621 -98.4258 -114.1116 0.3218 -2.4993 -0.4931 10.6044 2.5407 -13.1451 0.3218 -2.4993 -0.4931 33.2379 57.8667 -13.1650 8.9905 37.8795 10.6435 14.6653 12.3016 2.3354 12.5026 -2502.6947 -1888.3753 -661.4371 93.0359 -35.6357 124.9811 49.1419 -110.1820 17.5962 -758.5661 -586.2374 -417.5321 24.5430 -17.2200 49.0430 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.9829609999999 AuxInfo=1/0/N:14,15,9,10,13,12,11,8,7,6,1,5,3,4,2/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:29BrP4OOO1C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s6;s6;s3;s4;s7;s8;s11s12;s9;s10;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.432073 0.000000 5.087763 1.744482 0.000000 3.589430 1.742743 2.743923 0.000000 3.604849 1.588635 2.809781 2.734270 0.000000 2.954055 1.867039 2.740985 2.913181 2.997131 0.000000 1.957345 2.882432 4.105930 3.556342 3.644555 1.416449 0.000000 4.269100 2.840184 2.862970 3.925854 4.043980 1.418816 2.440620 0.000000 6.190689 2.769881 1.495482 3.549493 3.192256 4.143471 5.457307 4.288668 0.000000 4.303452 2.789728 3.230350 1.490513 4.111121 3.303771 3.930302 3.965835 4.195154 0.000000 2.896241 4.198220 5.179377 4.859053 4.979241 2.460774 1.411575 2.826433 6.594239 4.972758 0.000000 4.775796 4.165973 4.255073 5.133171 5.277428 2.457380 2.819202 1.410503 5.659148 4.997003 2.449083 0.000000 4.228145 4.703053 5.234943 5.517027 5.661164 2.836842 2.440278 2.443964 6.674716 5.428211 1.412553 1.412761 0.000000 6.727541 3.522591 2.495028 4.721730 3.433060 4.699938 5.960278 4.743005 1.530620 5.543758 7.016071 6.010748 7.033349 0.000000 5.080862 4.068139 4.562175 2.411062 5.126707 4.734906 5.145442 5.474009 5.254684 1.526392 6.161110 6.435365 6.738651 6.676383 0.000000 5.118228 2.922187 2.278011 4.047809 4.148749 2.164207 3.424061 1.093190 3.584589 4.053075 3.919483 2.184862 3.441701 4.039713 5.569342 0.000000 6.076461 2.817786 2.137063 3.207622 2.969561 4.509394 5.687801 4.947440 1.106726 4.044973 6.950519 6.354264 7.229985 2.188466 4.859066 4.402116 0.000000 7.023985 3.603809 2.055807 4.119728 4.249879 4.789605 6.157134 4.704530 1.103271 4.427530 7.207903 6.007440 7.140199 2.198920 5.402835 3.844123 1.800431 0.000000 3.844684 3.049453 3.657381 2.131269 4.449900 2.898047 3.271733 3.513604 4.869597 1.108435 4.117504 4.308476 4.567763 6.094048 2.188819 3.843929 4.876395 5.140105 0.000000 5.152636 2.985835 2.777561 2.129978 4.411762 3.531387 4.451465 3.835019 3.666832 1.107466 5.417722 4.917896 5.612754 5.090763 2.194827 3.639241 3.694669 3.662293 1.802461 0.000000 2.969746 5.055865 6.187458 5.568811 5.681095 3.447533 2.173682 3.920102 7.578040 5.697163 1.093695 3.443479 2.182813 7.987471 6.729464 5.013103 7.857982 8.230121 4.795573 6.266838 0.000000 5.870372 5.011772 4.777823 5.993366 6.144174 3.445840 3.913803 2.172292 6.092381 5.737981 3.442638 1.094613 2.181114 6.370109 7.174221 2.516597 6.907192 6.292632 5.087630 5.489280 4.351623 0.000000 5.065775 5.798143 6.278758 6.573990 6.726014 3.931991 3.429746 3.439503 7.711645 6.399255 2.170639 2.182605 1.095181 8.023698 7.655319 4.353802 8.302835 8.134807 5.476827 6.572241 2.506403 2.521099 0.000000 7.692461 4.487395 3.448923 5.509455 4.247780 5.782938 7.032875 5.831561 2.171499 6.333944 8.114923 7.093747 8.137272 1.106683 7.331046 5.082056 2.546676 2.537535 6.989804 5.836002 9.077169 7.406514 9.122311 0.000000 7.052620 3.940786 2.724158 5.289653 4.067113 4.712224 6.009108 4.443254 2.181344 5.945554 6.890154 5.570574 6.698658 1.104010 7.207568 3.635953 3.105871 2.553953 6.353772 5.401365 7.902794 5.768724 7.614179 1.791328 0.000000 6.141243 3.261406 2.799309 4.618569 2.734069 4.462651 5.564736 4.735859 2.175473 5.666200 6.661060 5.981887 6.835627 1.102783 6.800917 4.252647 2.511842 3.107558 6.150323 5.419196 7.555336 6.470923 7.835645 1.793365 1.797987 0.000000 5.835089 4.931877 5.232991 3.388727 6.122353 5.349208 5.733183 5.897819 5.976993 2.170509 6.574028 6.714841 7.022016 7.442358 1.106073 5.974337 5.688270 5.965490 2.532708 2.550219 7.122235 7.354828 7.850455 8.095808 7.882327 7.665034 0.000000 5.752441 4.311062 4.629090 2.664120 5.187538 5.335318 5.894184 6.071766 5.005771 2.175996 7.017026 7.163958 7.583176 6.456420 1.103068 6.016145 4.446489 5.094232 3.105020 2.535500 7.631859 7.874190 8.546281 6.965949 7.101049 6.635496 1.794640 0.000000 4.608578 4.336039 5.187100 2.646600 5.195934 4.928219 5.055514 5.865925 5.922106 2.172690 6.067384 6.756366 6.844607 7.250494 1.103022 6.132183 5.444374 6.223132 2.532574 3.106327 6.478255 7.596803 7.736734 7.933247 7.828765 7.220183 1.794473 1.788814 0.000000 0.4764906 0.3062232 0.2609228 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7381 NPrTT= 36119 LenC2= 6839 LenP2D= 21906. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 8.50D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -968.355969831406 -968.203050554569 0.152919276837 -968.586676669895 -0.383626115326 -968.754778878232 -0.168102208337 -968.831748372994 -0.076969494761 -968.838354498430 -0.006606125437 -968.839301861617 -0.000947363187 -968.839498586181 -0.000196724564 -968.839512615896 -0.000014029716 -968.839513872829 -0.000001256933 -968.839514079538 -0.000000206709 -968.839514110788 -0.000000031250 -968.839514118094 -0.000000007306 -968.839514118475 -0.000000000382 -968.839514118481 -0.000000000005 -968.839514118503 -0.000000000022 -968.839514119 16 9.570070635160e+02 -4.587708512280e+03 1.503689833802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949832. IVT= 125759 IEndB= 125759 NGot= 402653184 MDV= 248025595 LenX= 248025595 LenY= 247990185 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.00972209e-01 5.88426535e-01 1.81257097e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 15 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 -0.002810640 -0.012068579 -0.007767142 0.058375053 -0.008563744 0.077119388 0.000963531 0.013926603 0.018962349 -0.008631494 -0.029540755 -0.001665985 -0.026915799 0.022345171 -0.122108381 -0.021149158 0.000494417 -0.002294631 0.011022286 -0.004175803 -0.000065523 0.001548796 0.018457765 0.006136870 -0.016332653 0.008705028 0.015513009 -0.006097487 -0.014460952 0.007952903 0.008990808 -0.002460629 0.000511203 -0.000795279 0.008798989 0.003070280 0.009764618 0.003076513 0.003005208 -0.001661045 0.003128716 -0.014856293 -0.000036686 -0.007178727 0.001062849 0.000850474 -0.005341665 -0.001541465 -0.001666503 -0.000028659 -0.001349332 -0.005892984 -0.000919880 -0.005486760 -0.000657465 0.000881188 0.002611789 0.002988105 -0.000525153 0.002726564 0.000132631 -0.002230666 -0.000614498 0.000052959 0.003582621 0.001394628 0.003001962 0.000337197 0.000822272 -0.007048184 0.001746544 0.002156902 0.002359452 0.003722129 0.004525061 -0.000149909 -0.002053102 0.002996305 0.000176936 -0.002227867 0.007273937 -0.003865721 0.001842949 0.000406067 0.003483399 0.000730353 -0.000497572 0.122108381 0.018593298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -968.871271150641 -968.871288206169 -0.000017055529 -968.871281989398 0.000006216771 -968.871288980262 -0.000006990864 -968.871289175929 -0.000000195666 -968.871289190847 -0.000000014919 -968.871289192352 -0.000000001504 -968.871289192405 -0.000000000054 -968.871289192428 -0.000000000023 -968.871289192 9 9.558282686709e+02 -4.516731352838e+03 1.469133973412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949832. IVT= 125759 IEndB= 125759 NGot= 402653184 MDV= 248025595 LenX= 248025595 LenY= 247990185 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= 17578 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 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 -76.489977 -18.786804 -18.781568 -18.735906 -9.985672 -9.956568 -9.954911 -9.953157 -9.938347 -9.937960 -9.936521 -9.932614 -9.891383 -9.885901 -6.460601 -4.677695 -4.676813 -4.675335 -0.956982 -0.919699 -0.869473 -0.818457 -0.761167 -0.717426 -0.691048 -0.685556 -0.682076 -0.601724 -0.576114 -0.563182 -0.556644 -0.522281 -0.483024 -0.458850 -0.440098 -0.436807 -0.421953 -0.420078 -0.405701 -0.395366 -0.382017 -0.370770 -0.364337 -0.360184 -0.344644 -0.342064 -0.333851 -0.332583 -0.323741 -0.318369 -0.298929 -0.290481 -0.287543 -0.264582 -0.260161 -0.251181 -0.239797 -0.234093 -0.229955 -0.225491 -0.080485 -0.066220 -0.060533 -0.024911 0.004499 0.037862 0.047424 0.050305 0.060082 0.068514 0.081441 0.093863 0.095724 0.102823 0.111405 0.112217 0.119981 0.125874 0.130004 0.144682 0.153969 0.167309 0.168796 0.169959 0.172520 0.185353 0.191523 0.191639 0.202566 0.206665 0.207541 0.232809 0.244042 0.247906 0.253208 0.268652 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14.672012 14.674324 2.476606 2.647668 2.813117 1.396617 0.918775 1.649410 1.565236 1.464946 1.559106 1.798835 1.468405 1.544310 1.529080 1.684171 1.212790 1.577010 1.405786 1.351372 1.037933 1.279004 1.444503 1.151639 1.512683 1.313864 1.254141 1.464193 1.329562 1.244564 1.508775 1.391032 1.169631 1.519855 1.699200 0.928136 1.940003 1.015144 1.377626 2.086766 2.011048 1.293704 2.003920 2.193801 1.519259 1.411873 1.750970 3.003657 2.442056 1.539086 0.793526 1.015189 0.573237 1.539405 1.983100 1.788088 1.230034 1.312771 1.296287 1.501712 1.166222 1.248574 1.294811 1.449711 1.289237 1.075656 1.024101 1.220794 1.234471 1.034493 1.148390 1.183447 1.292979 1.179530 1.060574 1.276742 1.318845 1.345154 1.262549 1.377314 1.436620 1.549813 1.326597 1.339623 1.314635 1.644731 1.535352 1.442285 1.461645 2.231591 1.736391 2.152420 1.653765 1.433422 1.663157 1.990526 1.812778 2.105058 1.967229 2.043182 2.257734 2.218504 2.047796 1.878513 1.476354 1.711090 2.076851 2.224979 2.466290 2.650631 2.059247 2.794148 2.049855 2.422615 2.623141 2.108847 2.494422 2.594294 2.529168 2.703841 2.737448 2.592978 2.763806 2.958475 2.969391 2.954405 2.853879 2.924861 2.745855 2.882044 2.985705 2.949583 2.933644 2.888883 3.058550 2.877609 2.577513 2.552253 2.624992 2.625761 2.812241 2.666848 2.747509 2.758488 2.767188 2.816304 2.866819 2.751779 2.925577 4.844845 4.932935 5.317964 11.459015 11.471203 11.498975 25.192016 3.918487 57.406333 57.404899 57.405013 57.403661 57.405599 57.381413 57.383196 57.393224 57.389715 57.380674 105.850382 105.849771 105.841661 431.516405 9.558282686709D+02 PT2445.400S 2018-03-29T08:48:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br P 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 0.044959 1.334479 -0.542631 -0.488093 -0.589951 -0.063991 -0.321039 -0.231275 -0.248799 -0.238580 -0.187163 -0.233623 -0.220767 -0.676561 -0.670826 0.283161 0.220168 0.218941 0.226563 0.230369 0.261663 0.244633 0.243554 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0.04059 -0.09503 0.01726 0.00726 -0.05961 -0.10937 -0.05000 0.01680 0.00116 -0.00372 -0.00962 -0.00211 -0.01138 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 1.21634 0.79166 1.38455 1.10312 1.16987 0.51385 0.32738 0.37645 0.02582 0.01447 0.01766 0.74227 1.22727 0.95474 1.02593 1.03372 0.27954 1.83063 1.82701 1.83139 0.16499 0.16635 0.16423 0.57630 0.52179 0.58616 0.35062 0.31380 0.11442 1.13243 0.85939 0.93459 0.95846 1.01265 1.20745 1.17799 0.30784 0.48068 0.48113 1.13249 0.85930 0.94162 0.96776 1.28310 1.06949 1.03073 0.50758 0.38871 0.29560 1.13273 0.85903 0.96668 1.01493 1.18170 1.18863 0.94000 0.48133 0.48114 0.33555 1.17434 0.81397 0.73117 0.62221 0.87619 0.87527 0.86161 0.01111 0.06111 0.11737 1.17453 0.81387 0.74226 0.74965 0.93904 0.78803 0.79179 0.02558 0.10711 0.14756 1.17442 0.81401 0.75846 0.55127 0.95982 0.83363 0.80720 0.07625 0.12335 0.13015 1.17447 0.81424 0.75141 0.59515 0.68184 0.93556 0.94337 0.06709 0.11148 0.16264 1.17445 0.81424 0.74892 0.60707 0.95700 0.91979 0.69348 0.16648 0.09513 0.04347 1.17440 0.81407 0.75736 0.51376 0.92074 0.85800 0.83274 0.09072 0.09891 0.12209 1.17440 0.81414 0.75503 0.52501 0.90728 0.86288 0.83768 -0.04729 0.18970 0.20435 1.17444 0.81413 0.75980 0.53319 0.94372 0.83767 0.81503 0.11172 0.09181 0.13528 1.17424 0.81440 0.72840 0.67306 0.92482 0.87962 0.91315 0.21068 0.14060 0.18890 1.17423 0.81435 0.72712 0.68067 0.92903 0.86335 0.92348 0.22361 0.12220 0.20347 0.50837 0.18785 0.51346 0.25801 0.51572 0.26402 0.51509 0.26663 0.51401 0.26314 0.51151 0.22971 0.51409 0.24407 0.51401 0.24454 0.50686 0.28386 0.50898 0.27218 0.50575 0.22934 0.50717 0.28816 0.50851 0.25975 0.50806 0.25234 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 Br P 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 0.058842 1.288842 -0.552613 -0.476388 -0.581719 -0.144361 -0.279416 -0.228569 -0.237250 -0.220045 -0.182799 -0.223176 -0.216786 -0.647869 -0.661520 0.303778 0.228534 0.220257 0.218283 0.222851 0.258778 0.241837 0.241457 0.209280 0.218844 0.264915 0.204673 0.231739 0.239602 0.00000 5.42061562e-01 6.40936221e-01 2.05745491e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3778 1.6291 5.2295 5.6480 -89.0753 -100.9473 -111.8503 -0.8941 -2.4266 -0.6828 11.5490 -0.3230 -11.2260 -0.8941 -2.4266 -0.6828 25.2581 35.2290 42.0331 4.0410 36.8065 19.9792 15.5126 9.9496 20.5501 18.0064 -2549.9373 -1746.3558 -1031.6599 48.6971 29.6110 68.2314 14.2867 -39.0944 4.5607 -754.6824 -662.5480 -416.4440 16.0951 4.1921 35.5277 0 -968.8712892 7.978E-9 2.798E-5 8.5864098,-0.2401504,-8.3462594,-0.6647764,-1.8041238,-0.5076709 C01 [X(C10H14Br1O3P1)] 0.5420616 0.6409362 2.0574549 @ 0.000007498 0.000006093 0.000020779 -0.000012581 -0.000019800 -0.000101100 -0.000066417 -0.000055195 0.000058365 0.000025437 0.000046497 -0.000030654 0.000017491 -0.000008643 0.000091490 0.000005871 0.000058748 0.000011985 -0.000019103 -0.000061291 -0.000047708 -0.000021462 -0.000059034 -0.000015467 0.000058001 0.000030870 -0.000053927 0.000015911 -0.000006660 0.000076024 -0.000009600 0.000022388 0.000005536 0.000001883 0.000021721 0.000012326 0.000011037 -0.000012225 -0.000000908 0.000000202 0.000012753 0.000037127 0.000008426 0.000014391 0.000003021 0.000003016 0.000019669 -0.000004242 -0.000009171 -0.000003156 0.000011667 0.000010978 0.000004064 0.000003581 -0.000007790 0.000000130 -0.000006284 -0.000005299 -0.000000383 -0.000019795 0.000005643 0.000008949 -0.000005945 -0.000001649 -0.000006988 0.000008276 0.000000465 0.000005626 -0.000004297 -0.000005315 -0.000011732 -0.000017852 -0.000004613 0.000000346 -0.000003773 -0.000009248 0.000000470 -0.000010324 0.000003312 0.000003680 -0.000005567 -0.000002980 -0.000002379 -0.000004729 0.000000058 -0.000008910 -0.000007605 278.9829609999999 AuxInfo=1/0/N:14,15,9,10,13,12,11,8,7,6,1,5,3,4,2/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:29BrP4OOO1C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s6;s6;s3;s4;s7;s8;s11s12;s9;s10;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000284858 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H14BrO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.9829609999999 0 1 AuxInfo=1/0/N:14,15,9,10,13,12,11,8,7,6,1,5,3,4,2/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:29BrP4OOO1C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s6;s6;s3;s4;s7;s8;s11s12;s9;s10;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10463.inp" -scrdir="/scratch/" chk=000284858-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284858 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 79 31 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 78.9183361 30.9737634 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 3 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000297 0.000065 0.135079 0.032050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.828555e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1122.8977753843 187 423 187 60 60 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 29 29 29 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 0 278.9829609999999 AuxInfo=1/0/N:14,15,9,10,13,12,11,8,7,6,1,5,3,4,2/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:29BrP4OOO1C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s6;s6;s3;s4;s7;s8;s11s12;s9;s10;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.432073 0.000000 5.087764 1.744482 0.000000 3.589430 1.742743 2.743924 0.000000 3.604848 1.588635 2.809782 2.734270 0.000000 2.954055 1.867038 2.740986 2.913181 2.997130 0.000000 1.957345 2.882432 4.105931 3.556342 3.644555 1.416449 0.000000 4.269100 2.840183 2.862970 3.925855 4.043981 1.418817 2.440620 0.000000 6.190690 2.769881 1.495481 3.549494 3.192257 4.143471 5.457308 4.288668 0.000000 4.303452 2.789728 3.230351 1.490513 4.111121 3.303771 3.930302 3.965835 4.195154 0.000000 2.896241 4.198219 5.179377 4.859052 4.979240 2.460774 1.411574 2.826432 6.594238 4.972758 0.000000 4.775797 4.165973 4.255074 5.133172 5.277428 2.457380 2.819202 1.410503 5.659148 4.997003 2.449082 0.000000 4.228145 4.703053 5.234943 5.517027 5.661164 2.836842 2.440277 2.443964 6.674716 5.428211 1.412553 1.412762 0.000000 6.727541 3.522591 2.495028 4.721730 3.433061 4.699938 5.960278 4.743005 1.530620 5.543758 7.016071 6.010748 7.033349 0.000000 5.080862 4.068139 4.562175 2.411062 5.126708 4.734906 5.145442 5.474009 5.254684 1.526391 6.161110 6.435365 6.738651 6.676383 0.000000 5.118227 2.922186 2.278011 4.047809 4.148748 2.164207 3.424061 1.093190 3.584589 4.053075 3.919483 2.184862 3.441701 4.039713 5.569342 0.000000 6.076461 2.817786 2.137062 3.207621 2.969561 4.509394 5.687801 4.947440 1.106726 4.044973 6.950519 6.354264 7.229985 2.188466 4.859065 4.402116 0.000000 7.023985 3.603809 2.055807 4.119729 4.249880 4.789606 6.157135 4.704531 1.103271 4.427531 7.207903 6.007440 7.140199 2.198920 5.402835 3.844123 1.800431 0.000000 3.844685 3.049453 3.657381 2.131269 4.449900 2.898047 3.271733 3.513604 4.869597 1.108435 4.117504 4.308476 4.567763 6.094048 2.188820 3.843929 4.876395 5.140105 0.000000 5.152637 2.985835 2.777561 2.129979 4.411763 3.531388 4.451465 3.835019 3.666832 1.107467 5.417721 4.917896 5.612754 5.090763 2.194827 3.639240 3.694670 3.662293 1.802461 0.000000 2.969747 5.055864 6.187458 5.568811 5.681095 3.447533 2.173682 3.920101 7.578040 5.697163 1.093695 3.443479 2.182813 7.987470 6.729464 5.013102 7.857982 8.230121 4.795573 6.266838 0.000000 5.870371 5.011772 4.777822 5.993366 6.144174 3.445839 3.913802 2.172291 6.092381 5.737981 3.442637 1.094613 2.181114 6.370109 7.174220 2.516597 6.907192 6.292632 5.087629 5.489279 4.351622 0.000000 5.065775 5.798143 6.278759 6.573990 6.726014 3.931992 3.429746 3.439503 7.711646 6.399255 2.170639 2.182605 1.095181 8.023699 7.655320 4.353802 8.302835 8.134807 5.476827 6.572241 2.506403 2.521099 0.000000 7.692461 4.487395 3.448922 5.509456 4.247781 5.782938 7.032875 5.831562 2.171499 6.333945 8.114922 7.093747 8.137272 1.106683 7.331046 5.082055 2.546676 2.537535 6.989804 5.836002 9.077169 7.406514 9.122312 0.000000 7.052621 3.940786 2.724158 5.289653 4.067114 4.712225 6.009108 4.443254 2.181344 5.945555 6.890153 5.570574 6.698658 1.104010 7.207568 3.635953 3.105872 2.553953 6.353773 5.401365 7.902794 5.768724 7.614179 1.791328 0.000000 6.141243 3.261406 2.799309 4.618569 2.734070 4.462651 5.564736 4.735860 2.175473 5.666201 6.661060 5.981887 6.835627 1.102783 6.800916 4.252647 2.511841 3.107558 6.150324 5.419196 7.555336 6.470923 7.835646 1.793365 1.797988 0.000000 5.835089 4.931877 5.232991 3.388728 6.122353 5.349208 5.733184 5.897820 5.976994 2.170509 6.574028 6.714841 7.022016 7.442359 1.106073 5.974337 5.688271 5.965490 2.532709 2.550220 7.122236 7.354828 7.850455 8.095808 7.882328 7.665034 0.000000 5.752441 4.311063 4.629090 2.664120 5.187538 5.335318 5.894184 6.071766 5.005771 2.175996 7.017026 7.163958 7.583176 6.456419 1.103068 6.016144 4.446489 5.094232 3.105020 2.535501 7.631859 7.874189 8.546281 6.965949 7.101049 6.635496 1.794640 0.000000 4.608579 4.336039 5.187101 2.646601 5.195935 4.928219 5.055515 5.865925 5.922107 2.172690 6.067385 6.756367 6.844607 7.250494 1.103022 6.132183 5.444375 6.223133 2.532574 3.106328 6.478256 7.596803 7.736735 7.933247 7.828766 7.220183 1.794473 1.788814 0.000000 C10H14BrO3P 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 0 278.9829609999999 AuxInfo=1/0/N:14,15,9,10,13,12,11,8,7,6,1,5,3,4,2/E:(1,2)(3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,15.4/rA:29BrP4OOO1C3C3C3CCC3C3C3CCHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s6;s6;s3;s4;s7;s8;s11s12;s9;s10;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4764906 0.3062231 0.2609228 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= 7381 NPrTT= 36119 LenC2= 6839 LenP2D= 21906. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 8.50D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -968.383878619320 -967.954207488139 0.429671131181 -968.459195577598 -0.504988089459 -968.822813286787 -0.363617709189 -968.854179445953 -0.031366159166 -968.869422651684 -0.015243205731 -968.870699095105 -0.001276443421 -968.871210006960 -0.000510911855 -968.871254177857 -0.000044170897 -968.871265546937 -0.000011369080 -968.871267456504 -0.000001909567 -968.871268067881 -0.000000611377 -968.871268102294 -0.000000034413 -968.871268106438 -0.000000004144 -968.871268106604 -0.000000000166 -968.871268106661 -0.000000000056 -968.871268106676 -0.000000000015 -968.871268107 17 9.558283321461e+02 -4.516731326163e+03 1.469133950526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=157950140. IVT= 126067 IEndB= 126067 NGot= 402653184 MDV= 248025287 LenX= 248025287 LenY= 247989877 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652703 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=157832848. 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 8.47D-15 1.11D-09 XBig12= 2.67D+02 6.91D+00. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.47D-15 1.11D-09 XBig12= 7.32D+01 2.28D+00. 87 vectors produced by pass 2 Test12= 8.47D-15 1.11D-09 XBig12= 3.99D-01 7.60D-02. 87 vectors produced by pass 3 Test12= 8.47D-15 1.11D-09 XBig12= 2.37D-04 1.23D-03. 59 vectors produced by pass 4 Test12= 8.47D-15 1.11D-09 XBig12= 3.53D-08 1.90D-05. 7 vectors produced by pass 5 Test12= 8.47D-15 1.11D-09 XBig12= 4.87D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 8.47D-15 1.11D-09 XBig12= 1.21D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 418 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.753 1.193 164.483 3.079 23.183 128.169 291.546 -7.743 296.275 -3.417 81.981 246.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1583S 2018-03-29T08:55:43.000+02:00 -76.48998 -18.78680 -18.78156 -18.73589 -9.98566 -9.95657 -9.95491 -9.95316 -9.93835 -9.93797 -9.93652 -9.93262 -9.89139 -9.88591 -6.46060 -4.67769 -4.67681 -4.67533 -0.95698 -0.91970 -0.86946 -0.81846 -0.76116 -0.71743 -0.69105 -0.68555 -0.68208 -0.60173 -0.57612 -0.56318 -0.55665 -0.52228 -0.48303 -0.45885 -0.44010 -0.43681 -0.42195 -0.42008 -0.40570 -0.39536 -0.38202 -0.37078 -0.36434 -0.36019 -0.34465 -0.34207 -0.33385 -0.33258 -0.32374 -0.31837 -0.29893 -0.29047 -0.28754 -0.26457 -0.26016 -0.25118 -0.23979 -0.23409 -0.22995 -0.22548 -0.08049 -0.06622 -0.06053 -0.02491 0.00451 0.03786 0.04742 0.05029 0.06008 0.06850 0.08144 0.09388 0.09573 0.10278 0.11140 0.11221 0.11998 0.12587 0.13000 0.14468 0.15396 0.16730 0.16879 0.16995 0.17251 0.18535 0.19152 0.19163 0.20256 0.20668 0.20757 0.23283 0.24401 0.24789 0.25322 0.26864 0.27486 0.28108 0.28328 0.29076 0.29893 0.31139 0.32526 0.32954 0.33671 0.34200 0.34366 0.35783 0.36490 0.37021 0.37842 0.38297 0.39568 0.40686 0.41110 0.42510 0.43164 0.43838 0.45247 0.45522 0.46873 0.49563 0.51305 0.54331 0.55815 0.57834 0.58494 0.59786 0.61737 0.67098 0.67648 0.71261 0.73449 0.74687 0.76447 0.79086 0.79944 0.81981 0.84051 0.87030 0.88940 0.89519 0.91163 0.91680 0.92334 0.95817 0.98224 0.98827 1.00679 1.01519 1.03802 1.05518 1.07695 1.08075 1.08831 1.09762 1.10807 1.12879 1.14262 1.16043 1.21456 1.25493 1.28417 1.31494 1.44870 1.53900 1.56691 1.75288 4.69533 4.72715 4.79385 6.28299 8.19271 22.28567 22.47247 22.49338 22.51440 22.54142 22.61914 22.62192 22.63441 22.64977 22.75393 41.45642 41.49190 41.55903 166.68324 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 Br P 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 0.058672 1.288885 -0.552602 -0.476312 -0.581766 -0.144488 -0.279050 -0.228566 -0.237309 -0.220108 -0.182887 -0.223192 -0.216771 -0.647940 -0.661570 0.303738 0.228569 0.220274 0.218292 0.222897 0.258819 0.241833 0.241446 0.209317 0.218869 0.264918 0.204680 0.231754 0.239600 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 Br P O O O C C C C C C C C C C 0.058672 1.288885 -0.552602 -0.476312 -0.581766 -0.144488 -0.279050 0.075171 0.211534 0.221081 0.075932 0.018641 0.024675 0.045164 0.014463 0.00000 9.21635885e-02 1.08932724e+00 1.93468973e+00 1.75753051e+02 1.19268530e+00 1.64482905e+02 3.07917211e+00 2.31829336e+01 1.28168553e+02 -4.0906 0.0012 0.0016 0.0017 6.0652 9.8908 24.3155 27.1088 36.6664 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7998 26.9849 36.4850 43.9965 63.7193 95.3507 96.1330 119.2423 143.5046 161.1287 200.5991 226.5005 229.5375 250.9078 255.6483 266.3468 318.9365 324.6934 369.9161 394.3848 424.7329 450.9206 485.4643 522.4691 603.8548 643.1146 671.7561 709.3051 715.1801 766.1293 801.5291 811.8752 863.0543 876.5533 879.8500 966.2636 997.4336 999.6502 1012.8786 1020.5120 1026.6411 1049.2174 1095.6365 1099.9888 1105.2232 1127.0084 1132.1270 1148.0907 1175.6709 1255.6469 1256.6511 1269.7289 1351.0761 1356.7129 1363.4061 1388.3426 1394.5228 1410.5713 1436.3606 1457.4756 1460.0640 1468.3976 1476.9096 1487.7711 1488.1691 1566.7366 1582.9614 2972.7775 2987.4371 2994.3854 3003.3592 3034.4697 3074.1778 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