Gaussian 09 GINC-KIMIK2024 CBGUSER 000246112 EM64L-G09RevD.01 31-Jan-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 232.00979999999987 0 1 AuxInfo=1/0/N:7,4,9,10,11,12,5,6,13,8,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:24BrOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;;s4;s2s3s6;s6;s6;s9;s10;s1s11s12;s4;s4;s5;s5;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9106.inp" -scrdir="/scratch/" chk=000246112.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 5 8 8 5 7 14 15 16 17 8 9 10 18 19 20 11 21 12 22 13 23 13 24 1.9119 1.4709 1.3748 1.2112 1.5251 1.5239 1.1093 1.1093 1.1027 1.1027 1.4841 1.4045 1.4026 1.0968 1.0972 1.0968 1.3969 1.095 1.3975 1.0943 1.3973 1.0914 1.397 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 7 7 14 2 2 2 4 4 16 8 8 9 4 4 4 18 18 19 2 2 3 6 6 11 6 6 12 9 9 13 10 10 13 1 1 11 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 7 14 15 14 15 15 4 16 17 16 17 17 9 10 10 18 19 20 19 20 20 3 6 6 11 21 21 12 22 22 13 23 23 13 24 24 11 12 12 116.5559 110.7222 109.719 109.7196 110.5841 110.5845 105.3777 103.2774 107.8502 107.849 113.7703 113.7706 109.8024 118.0514 121.5126 120.436 111.8944 110.9314 111.8956 107.1783 107.5065 107.1774 121.3889 110.6873 127.9238 119.9101 119.6079 120.4819 119.8912 119.6855 120.4233 118.9433 120.0801 120.9766 118.9807 120.0733 120.946 119.0758 119.0855 121.8387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 7 7 7 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 9 9 10 10 8 8 10 10 8 8 9 9 6 6 21 21 6 6 22 22 9 9 23 23 10 10 24 24 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 16 17 3 6 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 2 3 2 3 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 1 12 1 12 1 11 1 11 179.9916 59.2561 -59.2731 -0.0007 179.9996 -179.9944 -63.3743 63.3868 -57.6564 58.9636 -174.2752 57.6667 174.2867 -58.9522 60.394 -179.9684 -60.3313 -61.4376 58.2 177.8371 -177.7733 -58.1358 61.5013 179.9897 -0.01 -0.0106 179.9897 180.0 0.0001 0.0003 -179.9996 -179.9999 0.0004 -0.0002 -179.9999 -0.0002 179.9999 179.9997 -0.0003 -0.0001 -179.9999 179.9997 -0.0002 179.9999 -0.0001 -0.0001 179.9999 -179.9997 0.0002 0.0001 -179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 4950 NPrTT= 24822 LenC2= 4567 LenP2D= 15445. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 7.87D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00434 0.00450 0.00753 0.00976 0.01315 0.01718 0.02026 0.02051 0.02080 0.02089 0.02109 0.02124 0.02126 0.02126 0.02128 0.03739 0.04819 0.05292 0.05510 0.05592 0.05780 0.07924 0.10956 0.12038 0.13515 0.15211 0.16000 0.16000 0.16000 0.16000 0.16014 0.16156 0.17855 0.20965 0.21998 0.22362 0.22898 0.23429 0.24485 0.25000 0.25054 0.26603 0.27418 0.29392 0.30628 0.32431 0.32671 0.33030 0.33380 0.33439 0.34004 0.34035 0.34114 0.34246 0.34327 0.34648 0.34677 0.38291 0.41702 0.41789 0.45243 0.45944 0.46106 0.47833 0.49855 0.81230 RFO step: Lambda=-1.75745978D-06. 1 2 0.00114426 0.00000089 0.00000042 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.70517 2.82125 2.64088 2.37432 2.88969 2.91914 2.09039 2.09039 2.09010 2.09009 2.82021 2.68035 2.68030 2.09019 2.08664 2.09019 2.66323 2.06877 2.66555 2.06587 2.66816 2.06622 2.66790 2.06657 2.02004 1.94077 1.90452 1.90453 1.92233 1.92233 1.86778 1.87068 1.89354 1.89355 1.95907 1.95907 1.88602 2.05887 2.13496 2.08935 1.94407 1.93194 1.94407 1.88002 1.88098 1.88001 2.14457 1.95653 2.18208 2.10407 2.07348 2.10563 2.09954 2.08467 2.09898 2.07230 2.10597 2.10492 2.07587 2.10434 2.10298 2.07912 2.07883 2.12523 3.14149 1.02236 -1.02257 -0.00003 -3.14137 -3.14145 -1.06410 1.06438 -1.01753 1.05982 -3.09488 1.01781 3.09516 -1.05955 1.05059 -3.14133 -1.05008 -1.06292 1.02834 3.11959 -3.11907 -1.02781 1.06345 3.14144 0.00011 -0.00012 -3.14145 -3.14155 0.00003 0.00000 3.14158 3.14155 -0.00004 0.00000 -3.14159 0.00000 3.14158 -3.14158 0.00000 0.00000 3.14158 3.14159 -0.00001 -3.14158 0.00000 0.00002 -3.14159 3.14158 0.00001 0.00000 -3.14158 0.00016 0.00012 -0.00044 0.00046 -0.00008 0.00024 -0.00004 -0.00004 -0.00005 -0.00005 -0.00032 -0.00003 0.00004 -0.00006 -0.00005 -0.00006 0.00006 0.00001 0.00012 -0.00001 0.00007 -0.00004 0.00002 -0.00005 0.00039 -0.00007 0.00004 0.00004 0.00000 0.00000 -0.00001 0.00003 -0.00006 -0.00006 0.00005 0.00005 -0.00001 0.00014 -0.00015 0.00001 -0.00004 0.00004 -0.00004 0.00000 0.00004 0.00000 0.00010 0.00004 -0.00014 -0.00003 -0.00008 0.00010 0.00001 -0.00005 0.00004 0.00005 -0.00001 -0.00005 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00002 -0.00005 0.00001 0.00002 -0.00001 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00032 -0.00022 0.00052 -0.00007 0.00045 -0.00009 -0.00009 -0.00004 -0.00004 -0.00051 -0.00005 -0.00009 -0.00012 -0.00007 -0.00012 -0.00013 -0.00001 -0.00011 0.00003 -0.00019 -0.00007 -0.00020 -0.00007 -0.00001 -0.00028 0.00018 0.00018 -0.00020 -0.00020 0.00035 0.00020 0.00004 0.00004 0.00004 0.00004 -0.00034 0.00020 -0.00024 0.00004 -0.00014 0.00006 -0.00014 0.00011 0.00001 0.00011 -0.00070 0.00072 -0.00002 0.00001 -0.00021 0.00020 0.00002 -0.00002 0.00001 -0.00020 0.00023 -0.00003 -0.00021 0.00025 -0.00004 -0.00019 -0.00016 0.00035 0.00001 -0.00017 0.00019 -0.00001 0.00002 0.00000 0.00019 -0.00019 -0.00031 -0.00012 -0.00050 0.00031 0.00051 0.00012 -0.00010 -0.00001 0.00008 -0.00001 0.00008 0.00017 -0.00019 -0.00010 -0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00106 0.00013 -0.00089 0.00049 -0.00031 0.00063 -0.00010 -0.00010 -0.00010 -0.00010 -0.00089 -0.00002 0.00018 -0.00010 -0.00012 -0.00010 0.00017 0.00004 0.00032 -0.00004 0.00028 -0.00008 0.00016 -0.00010 0.00135 -0.00042 0.00040 0.00040 -0.00016 -0.00016 -0.00002 -0.00020 -0.00079 -0.00077 0.00063 0.00064 0.00038 0.00051 -0.00057 0.00007 -0.00021 0.00007 -0.00021 0.00004 0.00028 0.00004 0.00084 -0.00019 -0.00064 -0.00017 -0.00046 0.00063 0.00005 -0.00031 0.00026 0.00030 -0.00007 -0.00022 -0.00001 0.00014 -0.00013 0.00003 0.00020 -0.00023 0.00004 -0.00016 0.00025 0.00060 -0.00061 0.00001 -0.00072 0.00071 -0.00020 -0.00093 0.00050 0.00022 -0.00051 0.00093 -0.00001 -0.00005 -0.00008 -0.00012 -0.00016 -0.00019 0.00010 0.00006 0.00003 0.00065 -0.00059 0.00065 -0.00059 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00098 0.00045 -0.00111 0.00100 -0.00039 0.00108 -0.00019 -0.00019 -0.00014 -0.00014 -0.00140 -0.00006 0.00009 -0.00022 -0.00019 -0.00022 0.00004 0.00003 0.00021 -0.00001 0.00009 -0.00015 -0.00005 -0.00017 0.00134 -0.00071 0.00058 0.00058 -0.00036 -0.00036 0.00033 0.00000 -0.00075 -0.00074 0.00067 0.00067 0.00004 0.00071 -0.00081 0.00011 -0.00035 0.00013 -0.00035 0.00016 0.00029 0.00016 0.00014 0.00052 -0.00066 -0.00017 -0.00067 0.00083 0.00007 -0.00033 0.00026 0.00010 0.00016 -0.00025 -0.00022 0.00039 -0.00017 -0.00016 0.00004 0.00012 0.00005 -0.00033 0.00043 0.00058 -0.00059 0.00001 -0.00052 0.00052 -0.00051 -0.00105 0.00000 0.00053 0.00000 0.00105 -0.00011 -0.00006 0.00000 -0.00013 -0.00008 -0.00003 -0.00009 -0.00004 0.00002 0.00064 -0.00056 0.00064 -0.00056 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.70614 2.82171 2.63976 2.37532 2.88931 2.92022 2.09020 2.09020 2.08995 2.08995 2.81881 2.68028 2.68039 2.08997 2.08645 2.08997 2.66328 2.06880 2.66577 2.06586 2.66825 2.06606 2.66785 2.06641 2.02138 1.94006 1.90510 1.90511 1.92196 1.92196 1.86810 1.87068 1.89279 1.89281 1.95975 1.95974 1.88607 2.05958 2.13414 2.08946 1.94372 1.93208 1.94372 1.88017 1.88127 1.88017 2.14471 1.95705 2.18142 2.10391 2.07281 2.10647 2.09961 2.08433 2.09924 2.07239 2.10613 2.10467 2.07565 2.10472 2.10281 2.07897 2.07887 2.12535 3.14154 1.02203 -1.02213 0.00055 3.14123 -3.14144 -1.06462 1.06490 -1.01804 1.05878 -3.09488 1.01834 3.09515 -1.05850 1.05048 -3.14139 -1.05009 -1.06306 1.02826 3.11956 -3.11916 -1.02785 1.06346 -3.14111 -0.00046 0.00053 3.14118 -3.14152 0.00004 0.00003 3.14159 3.14152 -0.00005 -0.00003 3.14159 -0.00001 3.14157 -3.14157 0.00002 0.00001 -3.14159 3.14159 -0.00001 -3.14158 0.00000 0.00002 -3.14159 3.14158 0.00000 -0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000461 0.000091 0.003525 0.001145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.789945e-06 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 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 5 8 8 5 7 14 15 16 17 8 9 10 18 19 20 11 21 12 22 13 23 13 24 1.9607 1.4929 1.3975 1.2564 1.5292 1.5447 1.1062 1.1062 1.106 1.106 1.4924 1.4184 1.4184 1.1061 1.1042 1.1061 1.4093 1.0947 1.4106 1.0932 1.4119 1.0934 1.4118 1.0936 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 5 5 7 7 14 2 2 2 4 4 16 8 8 9 4 4 4 18 18 19 2 2 3 6 6 11 6 6 12 9 9 13 10 10 13 1 1 11 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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0.0|-DE/DX = 0.0|-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 8 8 8 5 5 7 7 7 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 9 9 10 10 8 8 10 10 8 8 9 9 6 6 21 21 6 6 22 22 9 9 23 23 10 10 24 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 16 17 3 6 2 16 17 2 16 17 2 16 17 18 19 20 18 19 20 18 19 20 2 3 2 3 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 1 12 1 12 1 11 1 179.994 58.5767 -58.5887 -0.002 180.0126 -179.9918 -60.9684 60.9845 -58.2999 60.7234 -177.3237 58.316 177.3393 -60.7078 60.1944 -179.9852 -60.1652 -60.9011 58.9193 178.7393 -178.7094 -58.889 60.931 -180.0089 0.006 -0.0067 180.0083 -179.9976 0.0016 0.0002 179.9995 179.9977 -0.0023 -0.0001 180.0 -0.0001 179.9995 -179.9993 0.0003 -0.0002 -180.0006 179.9997 -0.0006 -179.9993 -0.0002 0.0012 -179.9998 179.9994 0.0004 -0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.00979999999987 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0.94543 0.93516 0.73641 0.09529 0.09653 0.21720 1.17436 0.81406 0.75510 0.50961 0.94489 0.91493 0.77172 0.07227 0.00239 0.21957 1.17436 0.81405 0.75486 0.50643 0.91114 0.94831 0.77200 -0.09144 0.16344 0.22123 1.17450 0.81398 0.75310 0.64356 0.79918 0.94201 0.80970 -0.03468 0.04418 0.27087 0.51114 0.27312 0.51114 0.27312 0.51389 0.25936 0.51389 0.25936 0.51376 0.27008 0.51373 0.25885 0.51376 0.27009 0.50974 0.21556 0.50982 0.21034 0.51315 0.22917 0.51337 0.23080 -1.7159 -1.5081 0.0007 2.2844 -80.3624 -86.2455 -87.4243 6.3365 -0.0032 0.0014 4.3150 -1.5681 -2.7469 6.3365 -0.0032 0.0014 -154.8880 18.2644 -0.0798 -15.5726 20.1759 -0.0509 -45.1879 15.1243 0.0295 -0.0393 -5607.6024 -731.2496 -116.3770 165.5106 -2.0748 163.9712 0.4823 -2.1384 0.4912 -1041.4035 -987.4048 -145.1906 0.1181 -0.7518 38.9396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.00979999999987 AuxInfo=1/0/N:7,4,9,10,11,12,5,6,13,8,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:24BrOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;;s4;s2s3s6;s6;s6;s9;s10;s1s11s12;s4;s4;s5;s5;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.944076 0.000000 7.030524 2.331907 0.000000 9.159366 2.432289 4.240446 0.000000 8.422967 1.492944 2.743184 1.529160 0.000000 4.769880 2.397829 2.440936 4.818728 3.773295 0.000000 10.675786 3.822514 5.199539 1.544740 2.536299 6.215154 0.000000 6.261410 1.397491 1.256434 3.729286 2.448271 1.492391 4.974529 0.000000 4.237740 3.700027 2.887294 6.130359 4.939408 1.418378 7.452609 2.494845 0.000000 4.240131 2.778253 3.713993 4.919508 4.270792 1.418354 6.437275 2.550025 2.453099 0.000000 2.921073 4.853494 4.296119 7.269976 6.202526 2.455679 8.668893 3.800663 1.409323 2.837856 0.000000 2.920718 4.188803 4.892814 6.276713 5.681296 2.453537 7.808391 3.836442 2.832928 1.410551 2.466893 0.000000 1.960691 5.025630 5.103854 7.311043 6.490808 2.809190 8.803391 4.300828 2.427541 2.431047 1.411930 1.411792 0.000000 8.961379 2.645904 4.634214 1.106185 2.161054 4.872047 2.187841 3.970539 6.221323 4.783763 7.264452 6.071351 7.179959 0.000000 8.961906 2.646046 4.634368 1.106186 2.161061 4.872368 2.187843 3.970709 6.221692 4.784135 7.264898 6.071799 7.180439 1.778610 0.000000 8.768464 2.121233 2.685613 2.200516 1.106031 4.087236 2.823749 2.704398 5.105421 4.748237 6.415225 6.133123 6.829488 2.535963 3.100828 0.000000 8.768786 2.121238 2.685806 2.200514 1.106031 4.087429 2.823874 2.704492 5.105701 4.748398 6.415545 6.133347 6.829782 3.100816 2.535868 1.790290 0.000000 11.033514 4.168403 5.244791 2.203582 2.808685 6.488834 1.106078 5.179474 7.648749 6.834641 8.909017 8.216922 9.137921 2.554043 3.114826 2.644713 3.193018 0.000000 11.282066 4.621612 6.219726 2.193376 3.497764 7.011919 1.104200 5.877186 8.313057 7.055250 9.463279 8.373694 9.469655 2.530004 2.529813 3.835357 3.835323 1.784939 0.000000 11.033867 4.168349 5.244605 2.203584 2.808456 6.488911 1.106080 5.179380 7.648841 6.834835 8.909209 8.217206 9.138197 3.114831 2.554237 3.192467 2.644599 1.787084 1.784936 0.000000 5.102221 4.041583 2.547682 6.395628 5.042579 2.169433 7.576533 2.669847 1.094747 3.437649 2.181157 3.927505 3.428397 6.591445 6.591769 5.067036 5.067324 7.679434 8.522943 7.679444 0.000000 5.097589 2.420026 4.025635 4.169137 3.828042 2.175130 5.713037 2.771008 3.440683 1.093210 3.931017 2.176929 3.427142 3.950086 3.950394 4.423880 4.423941 6.188941 6.216671 6.189129 4.333746 0.000000 3.023014 5.831004 4.961674 8.261348 7.115592 3.449535 9.618710 4.674378 2.180239 3.931223 1.093394 3.455369 2.181951 8.284613 8.285074 7.259547 7.259899 9.815608 10.452536 9.815799 2.524938 5.024400 0.000000 3.020473 4.837920 5.857547 6.672350 6.302189 3.447746 8.216993 4.726938 3.926475 2.180509 3.454801 1.093584 2.180799 6.369397 6.369849 6.817150 6.817346 8.686364 8.658991 8.686704 5.021082 2.517672 4.354424 0.000000 2.0692939 0.1685117 0.1562868 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= 151 151 151 151 151 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 4950 NPrTT= 24822 LenC2= 4545 LenP2D= 15315. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 8.61D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -550.535817115237 -550.536611654457 -0.000794539220 -550.703114005175 -0.166502350718 -550.658207278735 0.044906726440 -550.779713595016 -0.121506316281 -550.795323088397 -0.015609493381 -550.795821457681 -0.000498369285 -550.795904631626 -0.000083173945 -550.795913103214 -0.000008471588 -550.795913898455 -0.000000795240 -550.795913921772 -0.000000023318 -550.795913927493 -0.000000005720 -550.795913928001 -0.000000000509 -550.795913928126 -0.000000000124 -550.795913928142 -0.000000000016 -550.795913928 15 5.398287310308e+02 -2.697344174593e+03 8.975954913472e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318587. IVT= 90661 IEndB= 90661 NGot= 939524096 MDV= 870031565 LenX= 870031565 LenY= 870007715 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.75075252e-01 -5.93347129e-01 2.68194372e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.017345880 -0.005915509 0.000019648 0.002119324 -0.015861821 0.000022233 -0.011690904 0.069116219 -0.000097749 -0.000315378 -0.002287227 0.000003227 0.003736160 -0.008442005 0.000011308 -0.007503801 0.008167545 -0.000015740 -0.007315976 -0.003891683 -0.000001682 0.016926122 -0.050831220 0.000077543 -0.000713016 0.008725684 -0.000011989 -0.006199177 -0.009243165 0.000008235 0.005856961 0.010539722 -0.000011449 -0.001673401 -0.011033694 0.000014777 0.000768352 -0.000066240 0.000000184 -0.000336606 0.003257941 0.000049189 -0.000336007 0.003259080 -0.000054453 -0.004360161 0.001405166 -0.000217081 -0.004362927 0.001405259 0.000207990 -0.001206095 0.003252076 -0.005009024 -0.002670049 -0.004360661 0.000003257 -0.001212502 0.003266755 0.004998452 -0.000955369 -0.000399548 -0.000000042 0.000909771 0.001185882 -0.000000696 0.001862799 0.000142433 0.000000744 0.001326001 -0.001390990 0.000003120 0.069116219 0.011367430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -550.803698580054 -550.803733511031 -0.000034930977 -550.803712196178 0.000021314853 -550.803741304905 -0.000029108727 -550.803742339005 -0.000001034100 -550.803742377985 -0.000000038980 -550.803742385494 -0.000000007509 -550.803742385711 -0.000000000217 -550.803742385766 -0.000000000055 -550.803742385770 -0.000000000003 -550.803742386 10 5.392305087865e+02 -2.675860941400e+03 8.872215661308e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=71318587. IVT= 90661 IEndB= 90661 NGot= 939524096 MDV= 870031565 LenX= 870031565 LenY= 870007715 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= 11781 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 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 -18.809332 -18.762838 -10.033347 -9.978821 -9.957371 -9.939704 -9.933856 -9.933496 -9.932228 -9.930973 -9.906896 -9.896075 -1.010072 -0.932439 -0.814273 -0.763946 -0.727605 -0.702763 -0.695963 -0.638588 -0.579832 -0.573791 -0.541704 -0.520131 -0.486604 -0.444650 -0.441086 -0.427605 -0.414160 -0.404295 -0.398736 -0.397658 -0.382648 -0.363474 -0.345271 -0.340393 -0.335457 -0.328035 -0.321787 -0.302243 -0.300863 -0.285423 -0.263359 -0.261499 -0.250661 -0.233007 -0.231649 -0.095315 -0.060916 -0.054588 -0.009117 0.039873 0.044433 0.049848 0.054223 0.082448 0.092498 0.096314 0.108439 0.112862 0.138705 0.145064 0.150311 0.152181 0.160037 0.168761 0.174919 0.177692 0.183321 0.192336 0.208361 0.218651 0.227939 0.242414 0.250347 0.265404 0.268363 0.275512 0.284879 0.285850 0.302679 0.310649 0.316549 0.320346 0.327142 0.335434 0.341635 0.348047 0.348926 0.373991 0.377348 0.385962 0.393692 0.400720 0.401906 0.415493 0.433563 0.446878 0.451157 0.459646 0.472673 0.482553 0.487228 0.493075 0.540062 0.569415 0.598434 0.611324 0.647988 0.663233 0.711289 0.719077 0.730001 0.774983 0.820846 0.839468 0.849160 0.874503 0.903891 0.922199 0.933645 0.938621 0.953721 0.985292 1.030144 1.035167 1.036266 1.055032 1.074697 1.090386 1.104453 1.174969 1.184910 1.196394 1.251799 1.303331 1.369549 1.439774 1.666471 1.753722 7.453648 22.257425 22.456040 22.482813 22.546347 22.556678 22.583346 22.636998 22.643923 22.679270 22.755211 41.511619 41.551796 29.115622 29.117104 15.956225 15.957497 15.959119 15.953613 15.954711 15.954820 15.954531 15.954522 15.957915 15.957823 2.481146 2.807237 1.381225 0.982446 1.423759 1.627478 1.444073 1.594528 1.613436 1.489019 1.388191 1.499069 1.453268 1.057547 1.477058 1.400019 1.324608 1.775652 1.357882 1.226754 1.462967 1.005704 1.187774 1.324244 1.391450 1.410958 1.590752 1.104021 1.789438 0.991783 0.763891 2.103794 1.288427 2.452310 1.149848 1.785304 1.402212 1.438240 1.917454 0.311212 2.046918 0.287270 0.353174 1.111251 1.785997 1.173905 1.225147 1.188146 1.368441 1.482046 1.292042 1.408908 1.331264 0.858130 1.345943 1.313231 1.761906 1.124848 1.157320 1.574631 1.886649 1.121848 1.423144 1.582996 1.217522 1.825685 1.262405 1.365389 1.395868 1.256072 1.291144 1.624179 1.477651 1.487048 1.511827 1.532206 1.224678 1.520373 2.208476 1.745117 1.902317 2.006217 1.446252 2.215972 2.393573 1.164025 2.421433 2.490861 1.278743 2.550444 1.497792 1.757670 2.405284 2.266565 3.247206 2.373158 1.990781 1.953189 2.655202 2.665523 2.074867 2.306372 2.556754 2.746599 2.798016 2.920315 2.817386 2.970682 3.023287 2.954324 2.978636 3.033633 2.857737 2.480813 3.069725 2.792401 2.575842 2.576532 2.644841 2.602255 2.622111 2.837399 2.963488 2.707279 2.822716 2.918853 5.047707 5.389399 3.355207 57.404747 57.405168 57.408040 57.406885 57.398603 57.398470 57.380877 57.385070 57.396597 57.381673 105.849200 105.840265 5.392305087865D+02 PT558.300S 2018-01-31T10:47:48.000+01:00 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 Br O O C C C C C C C C C C H H H H H H H H H H H 0.034215 -0.282041 -0.224773 -0.377219 -0.238905 0.222610 -0.691894 0.187356 -0.346816 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0.40373 -0.45833 -0.00196 0.18338 1.65526 -0.13474 0.00035 0.13423 -0.38027 0.07042 0.43156 0.30739 0.83160 -0.96081 -0.46165 0.07545 0.00629 1.97766 1.52300 -0.04935 -0.00055 0.00025 -1.54193 0.56428 -1.49685 -2.30756 1.66818 -0.76585 2.53369 -0.00500 0.04528 -0.71174 -0.04441 0.06992 0.01200 0.14126 0.06334 -0.01798 0.02082 0.01934 -0.01661 0.09779 0.01630 0.01153 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 15 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|15 H 1S|2S|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 1.21469 0.78480 0.96475 1.34063 1.35331 0.20004 0.50944 0.55329 0.00891 0.02566 0.01963 1.13240 0.85928 0.94919 0.90394 0.98955 1.16968 1.25685 0.19154 0.37000 0.46690 1.13253 0.85916 0.97522 0.85968 1.29249 1.06409 1.01855 0.42803 0.23890 0.38408 1.17427 0.81428 0.72541 0.60976 0.85940 0.87275 0.93516 0.06436 0.12290 0.20541 1.17445 0.81416 0.75078 0.60654 0.66826 0.92814 0.97630 -0.00174 0.09851 0.20771 1.17434 0.81391 0.75372 0.46905 0.89009 0.92453 0.79853 -0.06490 -0.22221 0.23518 1.17425 0.81440 0.72412 0.68593 0.86119 0.92132 0.92185 0.13193 0.22553 0.21678 1.17460 0.81387 0.80441 0.22634 0.89000 0.82869 0.73461 0.06638 0.09736 0.17290 1.17441 0.81401 0.75709 0.55759 0.91167 0.95895 0.73183 0.03047 0.18003 0.21808 1.17441 0.81399 0.75650 0.56304 0.93675 0.93176 0.73405 0.09439 0.10066 0.22155 1.17439 0.81409 0.75556 0.52204 0.93764 0.91086 0.76812 0.05700 0.01646 0.22457 1.17439 0.81408 0.75540 0.51842 0.90373 0.94357 0.76878 -0.08508 0.15482 0.22588 1.17457 0.81399 0.75405 0.65258 0.77434 0.93587 0.80164 -0.00988 0.03748 0.26767 0.51224 0.27190 0.51224 0.27190 0.51234 0.26286 0.51235 0.26286 0.51004 0.27628 0.51048 0.26283 0.51004 0.27630 0.50888 0.21395 0.51050 0.21294 0.51162 0.23125 0.51173 0.23359 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 Br O O C C C C C C C C C C H H H H H H H H H H H 0.024863 -0.289313 -0.252715 -0.383704 -0.223118 0.227758 -0.677300 0.190845 -0.334106 -0.327092 -0.180716 -0.173984 -0.202306 0.215857 0.215855 0.224791 0.224793 0.213679 0.226693 0.213669 0.277176 0.276562 0.257136 0.254676 0.00000 -7.63934569e-01 -6.31276680e-01 2.82479131e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9417 -1.6045 0.0007 2.5189 -79.6954 -86.2253 -87.8806 6.4233 -0.0022 0.0020 4.9050 -1.6249 -3.2802 6.4233 -0.0022 0.0020 -178.7064 17.6409 -0.0808 -18.1841 17.6118 -0.0559 -49.6629 14.3287 0.0287 -0.0441 -5893.8844 -699.7617 -117.5227 157.7506 -2.0863 139.9128 0.4341 -2.1634 0.4450 -1086.0084 -1044.4438 -141.1866 0.1068 -0.7504 32.3786 0 -550.8037424 7.135E-9 1.976E-4 3.6467674,-1.2080505,-2.4387169,4.7755453,-0.0016134,0.001452 C01 [X(C10H11Br1O2)] -0.7639346 -0.6312767 0.0002825 @ 0.000156439 -0.000024808 0.000000029 0.000358000 0.000553903 0.000006986 -0.000036240 0.000470818 0.000009827 0.000431919 -0.000025402 0.000000263 -0.000448768 -0.000140054 0.000001152 -0.000248486 0.000379790 0.000007147 -0.000323814 0.000061868 -0.000000009 0.000087925 -0.001143912 -0.000025948 0.000077170 0.000035189 0.000001593 -0.000116181 -0.000048800 0.000000644 -0.000016545 0.000018160 -0.000000678 0.000060820 -0.000074993 -0.000000586 -0.000053724 -0.000027708 0.000000089 -0.000042176 0.000000356 0.000036963 -0.000042038 0.000000705 -0.000036750 0.000087430 -0.000018101 0.000027226 0.000086673 -0.000017951 -0.000027505 0.000039098 -0.000048832 0.000033270 0.000011658 0.000042317 -0.000000520 0.000039236 -0.000049639 -0.000032852 -0.000091944 -0.000009072 -0.000000050 -0.000015825 0.000042918 -0.000000008 -0.000018773 -0.000032586 0.000000095 0.000018146 0.000055834 -0.000000377 232.00979999999987 AuxInfo=1/0/N:7,4,9,10,11,12,5,6,13,8,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:24BrOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;;s4;s2s3s6;s6;s6;s9;s10;s1s11s12;s4;s4;s5;s5;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000246112 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H11BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.00979999999987 0 1 AuxInfo=1/0/N:7,4,9,10,11,12,5,6,13,8,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:24BrOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;;s4;s2s3s6;s6;s6;s9;s10;s1s11s12;s4;s4;s5;s5;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9487.inp" -scrdir="/scratch/" chk=000246112-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 000246112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001123 0.000200 0.008249 0.002841 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.120093e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 698.6051501320 153 351 153 47 47 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 24 24 24 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 0 232.00979999999987 AuxInfo=1/0/N:7,4,9,10,11,12,5,6,13,8,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:24BrOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;;s4;s2s3s6;s6;s6;s9;s10;s1s11s12;s4;s4;s5;s5;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.944075 0.000000 7.030524 2.331907 0.000000 9.159366 2.432289 4.240445 0.000000 8.422967 1.492944 2.743184 1.529159 0.000000 4.769880 2.397829 2.440936 4.818729 3.773295 0.000000 10.675786 3.822514 5.199539 1.544740 2.536299 6.215154 0.000000 6.261411 1.397491 1.256434 3.729285 2.448270 1.492391 4.974528 0.000000 4.237740 3.700027 2.887293 6.130358 4.939407 1.418376 7.452609 2.494845 0.000000 4.240131 2.778252 3.713993 4.919508 4.270791 1.418354 6.437275 2.550025 2.453098 0.000000 2.921072 4.853494 4.296120 7.269976 6.202526 2.455678 8.668893 3.800664 1.409324 2.837855 0.000000 2.920718 4.188802 4.892814 6.276713 5.681296 2.453537 7.808390 3.836442 2.832928 1.410550 2.466893 0.000000 1.960690 5.025630 5.103854 7.311043 6.490808 2.809190 8.803391 4.300829 2.427542 2.431047 1.411931 1.411792 0.000000 8.961378 2.645903 4.634214 1.106185 2.161053 4.872047 2.187841 3.970538 6.221322 4.783762 7.264452 6.071351 7.179959 0.000000 8.961905 2.646046 4.634368 1.106186 2.161060 4.872368 2.187843 3.970709 6.221692 4.784135 7.264898 6.071799 7.180439 1.778610 0.000000 8.768464 2.121233 2.685614 2.200515 1.106032 4.087236 2.823748 2.704398 5.105420 4.748237 6.415226 6.133123 6.829488 2.535963 3.100827 0.000000 8.768786 2.121238 2.685806 2.200513 1.106030 4.087429 2.823874 2.704491 5.105700 4.748398 6.415545 6.133346 6.829783 3.100815 2.535867 1.790290 0.000000 11.033514 4.168404 5.244791 2.203582 2.808686 6.488834 1.106078 5.179474 7.648749 6.834641 8.909017 8.216921 9.137922 2.554043 3.114826 2.644713 3.193018 0.000000 11.282066 4.621612 6.219726 2.193376 3.497764 7.011920 1.104201 5.877186 8.313056 7.055251 9.463279 8.373694 9.469655 2.530004 2.529814 3.835357 3.835323 1.784939 0.000000 11.033867 4.168349 5.244605 2.203583 2.808456 6.488911 1.106080 5.179379 7.648840 6.834834 8.909209 8.217205 9.138197 3.114831 2.554237 3.192467 2.644599 1.787084 1.784936 0.000000 5.102221 4.041583 2.547682 6.395628 5.042579 2.169432 7.576533 2.669847 1.094747 3.437648 2.181157 3.927504 3.428397 6.591445 6.591769 5.067036 5.067324 7.679434 8.522943 7.679444 0.000000 5.097589 2.420025 4.025635 4.169137 3.828041 2.175131 5.713036 2.771008 3.440682 1.093211 3.931018 2.176929 3.427143 3.950085 3.950393 4.423880 4.423941 6.188941 6.216671 6.189129 4.333746 0.000000 3.023014 5.831003 4.961675 8.261348 7.115592 3.449535 9.618710 4.674378 2.180239 3.931222 1.093394 3.455369 2.181951 8.284612 8.285074 7.259548 7.259900 9.815608 10.452536 9.815799 2.524937 5.024400 0.000000 3.020473 4.837920 5.857548 6.672350 6.302189 3.447747 8.216993 4.726939 3.926475 2.180510 3.454802 1.093585 2.180799 6.369397 6.369849 6.817151 6.817347 8.686364 8.658992 8.686704 5.021082 2.517673 4.354424 0.000000 C10H11BrO2 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 0 232.00979999999987 AuxInfo=1/0/N:7,4,9,10,11,12,5,6,13,8,1,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:24BrOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s4;;s4;s2s3s6;s6;s6;s9;s10;s1s11s12;s4;s4;s5;s5;s7;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0692944 0.1685117 0.1562868 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= 4950 NPrTT= 24822 LenC2= 4545 LenP2D= 15315. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 153 RedAO= T EigKep= 8.61D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -550.550020394710 -550.504653875632 0.045366519078 -550.682523504392 -0.177869628760 -550.649306008587 0.033217495805 -550.774042691298 -0.124736682711 -550.803094140006 -0.029051448708 -550.803549938780 -0.000455798774 -550.803745004644 -0.000195065864 -550.803762178313 -0.000017173669 -550.803763441975 -0.000001263661 -550.803763519232 -0.000000077257 -550.803763544587 -0.000000025355 -550.803763545716 -0.000000001129 -550.803763545961 -0.000000000245 -550.803763545975 -0.000000000014 -550.803763545972 0.000000000003 -550.803763546 16 5.392305472842e+02 -2.675861008828e+03 8.872215478660e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=71318839. IVT= 90913 IEndB= 90913 NGot= 939524096 MDV= 870031313 LenX= 870031313 LenY= 870007463 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523699 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=71235241. 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= 11781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.64D-15 1.33D-09 XBig12= 3.94D+02 1.47D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.64D-15 1.33D-09 XBig12= 1.11D+02 2.58D+00. 72 vectors produced by pass 2 Test12= 6.64D-15 1.33D-09 XBig12= 8.94D-01 2.41D-01. 72 vectors produced by pass 3 Test12= 6.64D-15 1.33D-09 XBig12= 1.11D-03 5.87D-03. 50 vectors produced by pass 4 Test12= 6.64D-15 1.33D-09 XBig12= 1.88D-07 7.14D-05. 8 vectors produced by pass 5 Test12= 6.64D-15 1.33D-09 XBig12= 1.92D-11 4.90D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.33D-09 XBig12= 3.78D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 348 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.656 7.803 121.538 -0.005 0.006 62.832 346.228 27.136 258.498 -0.015 0.022 95.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT900.100S 2018-01-31T10:51:44.000+01:00 -18.80934 -18.76283 -10.03335 -9.97882 -9.95738 -9.93970 -9.93386 -9.93350 -9.93222 -9.93097 -9.90690 -9.89607 -1.01007 -0.93244 -0.81427 -0.76394 -0.72760 -0.70276 -0.69596 -0.63859 -0.57983 -0.57379 -0.54171 -0.52013 -0.48660 -0.44465 -0.44109 -0.42760 -0.41416 -0.40430 -0.39874 -0.39766 -0.38265 -0.36347 -0.34527 -0.34039 -0.33546 -0.32803 -0.32179 -0.30224 -0.30086 -0.28542 -0.26338 -0.26150 -0.25066 -0.23301 -0.23165 -0.09531 -0.06091 -0.05458 -0.00911 0.03990 0.04443 0.04989 0.05423 0.08245 0.09250 0.09632 0.10845 0.11286 0.13870 0.14507 0.15031 0.15219 0.16004 0.16876 0.17492 0.17770 0.18332 0.19234 0.20836 0.21865 0.22794 0.24245 0.25035 0.26543 0.26836 0.27552 0.28489 0.28585 0.30268 0.31065 0.31655 0.32037 0.32715 0.33548 0.34165 0.34808 0.34892 0.37401 0.37735 0.38596 0.39372 0.40074 0.40191 0.41552 0.43358 0.44690 0.45119 0.45966 0.47268 0.48260 0.48723 0.49308 0.54011 0.56944 0.59843 0.61132 0.64795 0.66323 0.71128 0.71908 0.73000 0.77499 0.82085 0.83948 0.84916 0.87450 0.90389 0.92222 0.93364 0.93863 0.95372 0.98529 1.03015 1.03517 1.03624 1.05507 1.07470 1.09038 1.10445 1.17497 1.18492 1.19642 1.25182 1.30334 1.36957 1.43977 1.66646 1.75371 7.45359 22.25743 22.45604 22.48281 22.54635 22.55668 22.58335 22.63700 22.64393 22.67927 22.75521 41.51162 41.55180 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 Br O O C C C C C C C C C C H H H H H H H H H H H 0.024843 -0.289332 -0.252730 -0.383726 -0.223176 0.227688 -0.677278 0.190921 -0.334170 -0.326979 -0.180721 -0.173960 -0.202296 0.215857 0.215855 0.224808 0.224810 0.213676 0.226703 0.213665 0.277201 0.276534 0.257137 0.254670 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O C C C C C C C C C C 0.024843 -0.289332 -0.252730 0.047987 0.226443 0.227688 -0.023235 0.190921 -0.056969 -0.050445 0.076416 0.080710 -0.202296 0.00000 7.18986288e-01 -6.82203191e-01 -6.59680517e-06 2.21656338e+02 7.80332768e+00 1.21537625e+02 -5.18534269e-03 6.12446139e-03 6.28316773e+01 -0.0006 0.0007 0.0007 2.4047 4.4362 13.7996 34.7043 55.4439 59.3000 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5924 55.2144 59.2969 73.4567 82.1525 161.0396 163.8697 197.9498 229.2758 257.8959 269.3924 312.8160 340.9449 408.7407 453.2186 475.5656 513.3605 621.0340 671.0807 683.4413 741.1877 758.0262 799.0369 843.3227 854.7903 878.8926 887.7025 940.6841 982.2033 992.9288 995.6398 1049.9850 1056.6369 1066.8017 1110.3807 1136.0888 1144.0498 1181.1426 1228.6498 1243.8073 1278.2260 1291.9912 1307.5035 1372.6961 1374.2767 1392.7745 1399.1395 1467.6093 1471.4608 1478.6795 1482.3545 1490.7616 1572.1148 1594.5074 1619.7191 2980.8918 2997.6425 3004.5194 3043.2111 3066.3968 3084.8668 3085.6444 3155.7010 3163.1604 3175.4085 3183.4388 4.1826 1.7975 4.9896 5.0451 4.5146 5.4316 3.5617 8.4241 1.1033 5.5625 6.4590 5.1652 4.2684 2.8926 6.2943 3.4699 5.7301 7.1252 4.7573 7.6316 3.6663 1.0845 8.6567 1.2593 1.5884 1.1545 2.5550 2.9915 1.3539 1.3658 5.4080 3.1536 3.4012 3.1835 1.3900 2.1953 1.4755 1.1239 1.2557 3.3955 1.0981 1.2461 1.3917 5.6108 1.5482 3.8610 1.2120 2.3196 1.0901 1.0610 1.0410 1.0868 8.3393 6.1886 11.2508 1.0361 1.0600 1.0573 1.1017 1.1045 1.0991 1.1048 1.0889 1.0889 1.0969 1.0973 0.0029 0.0032 0.0103 0.0160 0.0180 0.0830 0.0564 0.1945 0.0342 0.2180 0.2762 0.2978 0.2923 0.2847 0.7618 0.4624 0.8897 1.6191 1.2623 2.1002 1.1867 0.3672 3.2564 0.5277 0.6838 0.5254 1.1862 1.5597 0.7696 0.7934 3.1586 2.0484 2.2373 2.1346 1.0098 1.6694 1.1378 0.9238 1.1169 3.0950 1.0571 1.2255 1.4018 6.2291 1.7228 4.4128 1.3979 2.9436 1.3906 1.3668 1.3477 1.4231 12.1436 9.2703 17.3906 5.4243 5.6120 5.6236 6.0117 6.1188 6.1624 6.1978 6.3890 6.4194 6.5168 6.5517 0.0101 0.0199 0.2150 0.5779 0.9415 2.0859 3.3905 1.1195 0.0183 0.2846 4.1645 12.7577 7.9466 0.0006 16.4626 12.8669 2.4678 1.9869 24.3004 8.3880 23.8266 3.7166 9.0992 2.4643 48.4901 1.6013 9.4573 23.1440 1.2047 0.3998 141.3438 65.2371 8.6161 286.9388 7.9085 3.3358 0.4657 46.9085 0.4963 365.3570 0.0012 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