Gaussian 09 GINC-KIMIK2023 CBGUSER 000222963 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.99789999999985 0 1 AuxInfo=1/0/N:13,14,9,10,8,11,6,7,12,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOOOO1C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s2;s3s6;;s6s8;s7;s1s8s10;s4s5s8;s2;s3;s9;s10;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10898.inp" -scrdir="/scratch/" chk=000222963.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 000222963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 10 10 13 13 13 14 14 14 11 6 13 7 14 12 23 12 7 9 10 9 11 12 15 11 16 17 18 19 20 21 22 1.905 1.3834 1.45 1.3638 1.4536 1.3881 0.9942 1.2062 1.4302 1.3884 1.4023 1.4124 1.3974 1.478 1.0936 1.3969 1.094 1.094 1.0978 1.0942 1.0966 1.0952 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 12 2 2 7 3 3 6 9 9 11 6 6 8 7 7 11 1 1 8 4 4 5 2 2 2 17 17 18 3 3 3 20 20 21 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 23 7 9 9 6 10 10 11 12 12 8 15 15 11 16 16 8 10 10 5 8 8 17 18 19 18 19 19 20 21 22 21 22 22 117.2064 118.5918 111.8336 115.0344 125.1661 119.7994 127.621 112.8895 119.4895 119.415 118.466 122.1174 120.4371 121.3251 118.2362 119.8635 118.633 121.5035 121.2146 117.79 120.9899 118.4325 110.0203 131.5342 110.3644 101.4834 110.4828 110.9945 112.0368 111.0091 101.5519 109.9916 110.0041 111.8374 111.8225 111.2291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 6 14 14 7 7 7 23 23 2 2 9 9 2 2 7 7 3 3 6 6 11 11 12 12 9 9 12 12 9 9 11 11 7 7 16 16 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 6 6 13 13 13 7 7 14 14 14 12 12 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 7 9 17 18 19 6 10 20 21 22 5 8 3 10 3 10 8 15 8 15 11 16 11 16 6 15 6 15 1 10 1 10 4 5 4 5 1 8 1 8 -177.7854 2.3225 -63.4968 178.7686 60.9667 0.3079 -179.6472 -179.8781 61.543 -61.3109 1.2295 -179.9289 -0.2341 179.7184 179.6643 -0.3833 179.6711 -0.8018 -0.2163 179.3108 -179.6223 0.3703 0.4185 -179.5888 0.7773 -178.7642 -178.7573 1.7012 178.3801 -0.746 -2.1029 178.771 -26.4935 152.1457 153.9852 -27.3757 -179.0073 0.1479 1.0003 -179.8445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 138 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 23 23 23 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= 5151 NPrTT= 26184 LenC2= 4823 LenP2D= 16565. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 3.51D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00982 0.01037 0.01663 0.01776 0.01871 0.01901 0.01920 0.01975 0.02000 0.02080 0.02097 0.02098 0.02161 0.02173 0.05889 0.09959 0.09997 0.10608 0.10715 0.15262 0.15991 0.15999 0.16000 0.16001 0.16014 0.16081 0.16124 0.16266 0.18261 0.22375 0.23635 0.24254 0.24969 0.24979 0.25007 0.25214 0.26307 0.26939 0.33012 0.33593 0.33945 0.34066 0.34209 0.34249 0.34341 0.34364 0.34444 0.35230 0.37196 0.38133 0.38682 0.41257 0.44401 0.45241 0.46174 0.47075 0.48090 0.48878 0.50022 0.52954 0.65969 0.89840 RFO step: Lambda=-7.76255181D-07. 1 2 3 0.00182213 0.00000141 0.00000000 0.00000164 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.69422 2.65808 2.77027 2.62288 2.79176 2.68228 1.87838 2.36683 2.71177 2.65334 2.67467 2.69436 2.68890 2.80143 2.06192 2.65483 2.06475 2.09154 2.07831 2.09146 2.07978 2.08153 2.08161 2.04902 2.15264 1.87505 2.05167 2.15591 2.07561 2.23557 1.98108 2.06653 2.04607 2.06817 2.16894 2.14703 2.10277 2.03338 2.12927 2.04329 2.11062 2.16371 2.01762 2.10186 2.09491 1.94724 2.24103 1.94122 1.83310 1.94084 1.91645 1.91426 1.91653 1.80942 1.93865 1.93849 1.93143 1.93123 1.91295 -3.13919 0.00231 -1.07141 3.13963 1.06759 -0.00227 3.14001 -3.13976 1.06861 -1.06526 0.00116 -3.14029 -0.00263 3.13825 3.13905 -0.00326 -3.13896 0.00343 0.00254 -3.13825 -3.14094 0.00096 0.00127 -3.14002 0.00028 3.14110 -3.14022 0.00060 3.13705 -0.00235 -0.00570 3.13809 -0.00435 3.13740 3.13841 -0.00302 -3.13798 0.00159 0.00330 -3.14031 0.00008 -0.00011 0.00007 0.00002 0.00001 0.00014 0.00005 -0.00007 -0.00010 0.00010 -0.00005 -0.00006 -0.00002 0.00024 0.00002 0.00003 0.00000 0.00005 -0.00001 0.00004 0.00002 0.00004 0.00003 -0.00030 -0.00013 -0.00003 0.00002 -0.00004 0.00002 -0.00020 0.00017 0.00004 0.00003 0.00008 -0.00011 -0.00005 -0.00003 0.00009 -0.00003 0.00003 0.00000 -0.00010 0.00009 0.00001 0.00012 0.00004 -0.00016 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00020 -0.00011 0.00032 -0.00006 0.00010 0.00025 0.00002 -0.00006 0.00006 0.00011 -0.00025 -0.00025 0.00001 0.00057 0.00007 0.00009 0.00008 0.00009 0.00002 0.00008 0.00005 0.00007 0.00006 -0.00017 -0.00012 0.00002 0.00000 -0.00003 0.00004 -0.00035 0.00021 0.00014 0.00022 -0.00003 -0.00019 -0.00023 -0.00001 0.00024 -0.00014 0.00014 0.00000 -0.00025 0.00026 -0.00002 0.00067 -0.00030 -0.00037 -0.00015 0.00031 -0.00007 -0.00003 -0.00002 -0.00004 -0.00018 0.00010 0.00016 -0.00003 -0.00003 -0.00002 0.00001 -0.00012 0.00023 0.00016 0.00006 -0.00021 -0.00013 0.00001 0.00011 -0.00005 -0.00150 -0.00047 0.00043 0.00035 0.00055 0.00047 -0.00030 -0.00036 -0.00043 -0.00049 0.00008 -0.00032 0.00016 -0.00025 -0.00024 -0.00018 -0.00052 -0.00046 0.00095 0.00087 0.00125 0.00116 -0.00059 0.00055 -0.00089 0.00025 -0.00092 -0.00085 -0.00050 -0.00043 0.00023 -0.00008 0.00000 0.00018 -0.00001 0.00009 0.00011 -0.00014 -0.00019 0.00021 0.00007 0.00002 -0.00005 0.00042 -0.00007 -0.00001 -0.00007 0.00004 -0.00005 0.00004 0.00003 0.00002 0.00001 -0.00072 0.00000 0.00003 0.00008 -0.00004 -0.00004 -0.00032 0.00030 0.00002 -0.00003 0.00021 -0.00018 0.00002 -0.00023 0.00021 0.00003 0.00008 -0.00011 -0.00006 0.00006 0.00001 -0.00018 0.00032 -0.00014 0.00001 -0.00035 -0.00013 0.00018 0.00005 0.00024 0.00030 -0.00011 -0.00013 0.00004 0.00006 -0.00013 -0.00075 -0.00058 -0.00013 -0.00014 -0.00015 -0.00039 -0.00051 -0.00002 -0.00018 0.00016 0.00073 -0.00061 0.00082 0.00095 0.00066 0.00079 -0.00065 -0.00109 -0.00048 -0.00092 -0.00060 -0.00006 -0.00071 -0.00017 0.00005 0.00047 -0.00045 -0.00003 0.00077 0.00005 0.00130 0.00058 0.00202 0.00054 0.00148 0.00000 -0.00038 0.00029 -0.00093 -0.00027 0.00042 -0.00020 0.00032 0.00011 0.00009 0.00034 0.00013 -0.00020 -0.00013 0.00032 -0.00019 -0.00022 -0.00005 0.00099 0.00000 0.00008 0.00002 0.00013 -0.00003 0.00012 0.00007 0.00009 0.00006 -0.00089 -0.00012 0.00005 0.00008 -0.00008 0.00000 -0.00067 0.00051 0.00016 0.00019 0.00017 -0.00036 -0.00021 -0.00024 0.00045 -0.00012 0.00022 -0.00010 -0.00031 0.00032 -0.00001 0.00049 0.00002 -0.00051 -0.00014 -0.00004 -0.00020 0.00016 0.00003 0.00020 0.00011 -0.00001 0.00003 0.00001 0.00003 -0.00016 -0.00074 -0.00070 0.00011 0.00001 -0.00010 -0.00060 -0.00065 0.00000 -0.00007 0.00012 -0.00077 -0.00107 0.00125 0.00130 0.00121 0.00126 -0.00095 -0.00145 -0.00091 -0.00141 -0.00051 -0.00038 -0.00055 -0.00042 -0.00019 0.00029 -0.00096 -0.00049 0.00172 0.00092 0.00255 0.00175 0.00143 0.00109 0.00059 0.00026 -0.00130 -0.00056 -0.00143 -0.00070 3.69464 2.65788 2.77060 2.62300 2.79185 2.68261 1.87851 2.36663 2.71164 2.65366 2.67449 2.69414 2.68885 2.80242 2.06192 2.65491 2.06476 2.09166 2.07828 2.09158 2.07985 2.08162 2.08167 2.04813 2.15251 1.87510 2.05175 2.15583 2.07561 2.23490 1.98160 2.06669 2.04626 2.06835 2.16858 2.14682 2.10253 2.03384 2.12915 2.04352 2.11052 2.16340 2.01794 2.10184 2.09540 1.94727 2.24052 1.94108 1.83306 1.94064 1.91661 1.91428 1.91672 1.80954 1.93864 1.93852 1.93144 1.93127 1.91279 -3.13992 0.00162 -1.07131 3.13964 1.06750 -0.00287 3.13936 -3.13976 1.06854 -1.06514 0.00039 -3.14136 -0.00138 3.13954 3.14027 -0.00200 -3.13992 0.00198 0.00163 -3.13966 -3.14145 0.00058 0.00072 -3.14044 0.00010 3.14139 -3.14118 0.00011 3.13877 -0.00142 -0.00315 3.13983 -0.00293 3.13849 3.13900 -0.00276 -3.13928 0.00103 0.00186 -3.14101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000296 0.000066 0.009314 0.001822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.478594e-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 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 10 10 13 13 13 14 14 14 11 6 13 7 14 12 23 12 7 9 10 9 11 12 15 11 16 17 18 19 20 21 22 1.9549 1.4066 1.466 1.388 1.4773 1.4194 0.994 1.2525 1.435 1.4041 1.4154 1.4258 1.4229 1.4825 1.0911 1.4049 1.0926 1.1068 1.0998 1.1068 1.1006 1.1015 1.1015 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 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 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 6 7 12 2 2 7 3 3 6 9 9 11 6 6 8 7 7 11 1 1 8 4 4 5 2 2 2 17 17 18 3 3 3 20 20 21 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 23 7 9 9 6 10 10 11 12 12 8 15 15 11 16 16 8 10 10 5 8 8 17 18 19 18 19 19 20 21 22 21 22 22 117.4005 123.337 107.4325 117.5521 123.5244 118.9235 128.0888 113.5078 118.4034 117.2312 118.4977 124.2711 123.0158 120.4798 116.5044 121.9981 117.0722 120.9297 123.9714 115.6009 120.4276 120.0298 111.5688 128.4014 111.224 105.029 111.2017 109.8044 109.6788 109.809 103.6723 111.0764 111.0675 110.6628 110.6515 109.6039 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-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 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 13 13 6 6 6 14 14 7 7 7 23 23 2 2 9 9 2 2 7 7 3 3 6 6 11 11 12 12 9 9 12 12 9 9 11 11 7 7 16 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 6 6 13 13 13 7 7 14 14 14 12 12 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 7 9 17 18 19 6 10 20 21 22 5 8 3 10 3 10 8 15 8 15 11 16 11 16 6 15 6 15 1 10 1 10 4 5 4 5 1 8 1 -179.8622 0.1326 -61.3875 179.8875 61.1685 -0.1302 179.9094 -179.8949 61.2271 -61.0346 0.0664 -179.9252 -0.1505 179.8082 179.8545 -0.1868 -179.8494 0.1966 0.1453 -179.8087 -179.9625 0.0548 0.073 -179.9098 0.0163 179.972 -179.9213 0.0343 179.7398 -0.1346 -0.3265 179.7991 -0.2495 179.7598 179.8176 -0.1731 -179.7933 0.0912 0.1888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.99789999999985 AuxInfo=1/0/N:13,14,9,10,8,11,6,7,12,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOOOO1C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s2;s3s6;;s6s8;s7;s1s8s10;s4s5s8;s2;s3;s9;s10;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.084688 0.000000 5.127787 2.853419 0.000000 4.485334 4.978020 6.280772 0.000000 3.043171 6.053686 6.497898 2.230724 0.000000 4.706588 1.383428 2.507359 4.061289 4.830713 0.000000 4.161432 2.373599 1.363797 4.930829 5.178730 1.430227 0.000000 2.888055 3.732276 4.170967 2.348638 2.450169 2.430861 2.814735 0.000000 4.201323 2.460465 3.733586 2.691096 3.612079 1.388366 2.438593 1.412370 0.000000 2.839310 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0.08406 -0.02420 0.01634 0.01508 -0.00239 0.00009 0.02795 0.00393 0.02332 0.00330 -0.01247 -0.02167 -0.05101 -0.06873 0.18308 0.14860 1.10678 -0.00806 -0.60117 0.42708 -0.34365 -0.04048 -0.25546 0.17345 0.23269 0.16449 -0.04978 0.09744 0.42328 -0.00040 -0.00415 -0.65903 -0.26940 0.03592 0.03764 -0.15498 0.16373 0.12402 -0.48477 0.40754 -0.06334 0.39409 0.08243 -0.19603 0.01473 -0.10138 0.04961 0.09452 -0.23907 0.41843 -0.14008 0.17413 -0.04485 0.16760 -0.03221 -0.24248 0.35333 0.02088 -0.14616 -0.09143 0.00632 -0.23155 0.00067 0.07788 -0.34779 0.05979 0.05694 -0.00574 0.01972 0.05166 -0.00362 -0.23706 -0.11639 0.00693 -0.09836 0.63506 0.04535 0.82715 -0.91844 0.69211 0.63088 -0.69195 0.25957 -0.39912 -0.45600 0.74543 0.00288 0.01370 0.24289 0.00610 0.92320 0.10319 0.05628 -0.26800 0.20757 -0.36005 -0.32825 -0.38379 0.15538 0.04835 0.04877 -0.21495 -0.27250 -0.04173 -0.05181 -0.15020 -0.03429 0.04694 0.00017 0.04669 -0.05544 0.04575 -0.03184 -0.00723 -0.01811 -0.01201 0.00136 -0.00324 -0.00352 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 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 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 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 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 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 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 1.21351 0.79283 1.11183 1.20612 1.34978 0.29249 0.37858 0.53643 0.01616 0.02289 0.02076 1.13227 0.85939 0.94019 0.89988 1.12948 1.00853 1.31647 0.34218 0.18033 0.48600 1.13228 0.85938 0.94515 0.88859 0.97404 1.17744 1.30025 0.12897 0.36608 0.46514 1.13230 0.85947 0.94688 0.88192 1.15834 1.06989 1.23955 0.38517 0.29448 0.48782 1.13245 0.85919 0.97375 0.83963 1.10255 1.24942 1.05845 0.21090 0.41009 0.35776 1.17433 0.81395 0.76728 0.28106 0.84139 0.87679 0.85861 -0.00397 -0.09239 0.22421 1.17438 0.81391 0.77635 0.29795 0.83001 0.91144 0.81812 -0.04623 0.01887 0.19766 1.17422 0.81392 0.74779 0.41639 0.89460 0.90980 0.84964 -0.10406 -0.35248 0.20551 1.17427 0.81395 0.74498 0.56963 0.90135 0.95698 0.79479 0.03348 0.18973 0.25461 1.17430 0.81402 0.75002 0.52745 0.89425 0.95096 0.80276 -0.01270 0.19122 0.22014 1.17442 0.81386 0.73564 0.75822 0.85376 0.89261 0.82231 0.07339 0.04355 0.27615 1.17453 0.81380 0.80342 0.21382 0.92919 0.79973 0.75859 0.13818 0.13473 0.15392 1.17433 0.81426 0.75146 0.68505 0.98648 0.68468 0.97739 0.22338 0.05411 0.18611 1.17435 0.81418 0.75495 0.67715 0.72747 0.93256 0.98195 0.08680 0.15211 0.19977 0.50838 0.19966 0.50685 0.21347 0.51628 0.25201 0.51426 0.24350 0.51567 0.24974 0.51710 0.25697 0.51488 0.24904 0.51471 0.24788 0.47141 0.14720 -4.5557 3.9890 -0.2703 6.0613 -88.9199 -81.6366 -91.7804 2.4648 -3.7427 -0.3796 -1.4743 5.8091 -4.3348 2.4648 -3.7427 -0.3796 -132.4844 128.3049 15.8529 -12.4738 63.2601 -8.3416 -21.0190 37.2001 3.0176 -4.2594 -2930.4271 -1499.0126 -153.8472 241.9558 43.2605 139.9556 6.6755 124.1696 12.4260 -634.4175 -513.1728 -294.7213 -23.4091 22.5264 54.9627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.99789999999985 AuxInfo=1/0/N:13,14,9,10,8,11,6,7,12,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOOOO1C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s2;s3s6;;s6s8;s7;s1s8s10;s4s5s8;s2;s3;s9;s10;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.197339 0.000000 5.169721 2.945912 0.000000 4.787375 4.933600 6.385290 0.000000 3.082527 6.165118 6.596410 2.315761 0.000000 4.793821 1.406594 2.538317 4.084491 4.933491 0.000000 4.216473 2.430034 1.387969 5.009749 5.258053 1.435008 0.000000 2.992474 3.789040 4.254563 2.399884 2.464354 2.487153 2.875624 0.000000 4.287240 2.476185 3.769795 2.685371 3.693397 1.404086 2.445334 1.425793 0.000000 2.858097 3.717779 2.344551 4.844467 4.464533 2.448430 1.415375 2.454205 2.787393 0.000000 1.954895 4.249138 3.665380 3.755023 3.067861 2.843291 2.466631 1.422905 2.431913 1.404877 0.000000 3.373392 4.974311 5.736924 1.419400 1.252474 3.814526 4.356439 1.482453 2.499503 3.840880 2.568649 0.000000 7.059759 1.465965 4.410387 4.676367 6.382952 2.454683 3.762891 4.284848 2.859709 4.903104 5.121503 5.132450 0.000000 6.602809 2.767498 1.477337 7.168416 7.742902 3.086870 2.522447 5.305187 4.483294 3.748837 4.975952 6.756605 4.130783 0.000000 5.138392 2.744241 4.692436 2.218570 3.891741 2.171681 3.443075 2.147546 1.091121 3.878088 3.405604 2.640287 2.525711 5.192684 0.000000 2.929942 4.573442 2.484427 5.849543 5.183473 3.425088 2.145863 3.450235 3.879680 1.092617 2.178398 4.741407 5.859837 3.960580 4.970539 0.000000 7.039097 2.132791 4.904457 4.286459 6.099163 2.776680 4.122567 4.192329 2.845722 5.117534 5.158889 4.865286 1.106793 4.760852 2.321407 6.114812 0.000000 8.062806 2.048108 4.849743 5.739914 7.482744 3.330652 4.478132 5.357484 3.932356 5.741552 6.111321 6.232193 1.099794 4.229431 3.619309 6.621022 1.805372 0.000000 7.031110 2.132483 4.902765 4.285362 6.097599 2.774766 4.119786 4.188776 2.844161 5.112890 5.153601 4.863299 1.106751 4.762437 2.323932 6.109737 1.809663 1.805389 0.000000 7.155235 3.864448 2.040198 8.189484 8.605936 4.130018 3.349560 6.213684 5.507787 4.372573 5.705447 7.687018 5.203070 1.100570 6.266184 4.323019 5.830885 5.214043 5.832473 0.000000 6.965261 2.541261 2.136869 7.098467 7.857467 3.107530 2.864152 5.418399 4.467853 4.152350 5.258968 6.814860 3.756173 1.101498 5.053987 4.490461 4.591072 3.757240 4.224358 1.811104 0.000000 6.964608 2.544144 2.136790 7.094582 7.851664 3.106457 2.862811 5.415021 4.464901 4.150666 5.256621 6.810175 3.759752 1.101540 5.050286 4.489445 4.223844 3.763934 4.596049 1.811014 1.800244 0.000000 5.235907 5.912854 7.347638 0.993997 2.347927 5.076976 5.965444 3.245344 3.675946 5.696896 4.504789 1.961651 5.572852 8.159154 3.179737 6.656561 5.129437 6.610198 5.128732 9.174801 8.085636 8.081312 0.000000 0.7161630 0.3339296 0.2284174 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5151 NPrTT= 26184 LenC2= 4807 LenP2D= 16441. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 3.67D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -661.557260927117 -661.550215154151 0.007045772966 -661.708761963927 -0.158546809776 -661.679448525877 0.029313438050 -661.780939161970 -0.101490636093 -661.789846005777 -0.008906843807 -661.790299340662 -0.000453334885 -661.790526796876 -0.000227456215 -661.790533275557 -0.000006478680 -661.790534257448 -0.000000981891 -661.790534389256 -0.000000131808 -661.790534399419 -0.000000010163 -661.790534401128 -0.000000001709 -661.790534401283 -0.000000000155 -661.790534401315 -0.000000000033 -661.790534401301 0.000000000015 -661.790534401 16 6.507361426711e+02 -3.261715428176e+03 1.090306066497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049827. IVT= 96347 IEndB= 96347 NGot= 939524096 MDV= 858522190 LenX= 858522190 LenY= 858496468 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.79234506e+00 1.56939636e+00 -1.06339720e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.012914141 -0.016476038 -0.001787907 -0.001585850 0.008010251 -0.000008236 -0.003583869 -0.004582255 0.000367915 -0.012361737 0.027314118 -0.014321060 0.061524590 -0.032978146 0.023843075 -0.004467998 -0.012775969 0.000947042 0.015426839 -0.003826480 -0.001143672 0.009507781 0.008080653 -0.000266358 0.002034057 0.006280567 -0.001218387 0.004528099 -0.002345874 -0.000768297 -0.003791120 -0.004273455 0.003423597 -0.043553569 0.023384024 -0.014737812 -0.012604078 -0.003479276 0.001456150 -0.014201696 -0.012465679 0.001845119 0.000380957 -0.001986166 -0.000260695 -0.000767370 0.001522096 -0.000221277 0.004199413 0.006226085 0.004213282 0.000404422 0.008661877 -0.000397088 0.003488031 0.005358050 -0.005341020 -0.007326445 0.001629624 0.000590868 -0.005241921 0.001712085 -0.000577799 -0.005034307 0.001653107 0.001268648 0.000111631 -0.004643200 0.003093910 0.061524590 0.012834487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -661.806073278042 -661.806195922185 -0.000122644143 -661.806194049937 0.000001872249 -661.806196899000 -0.000002849063 -661.806197232331 -0.000000333331 -661.806197290875 -0.000000058544 -661.806197294234 -0.000000003359 -661.806197294473 -0.000000000239 -661.806197294490 -0.000000000017 -661.806197294498 -0.000000000008 -661.806197294 10 6.499502961757e+02 -3.231830379120e+03 1.075873044933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049827. IVT= 96347 IEndB= 96347 NGot= 939524096 MDV= 858522190 LenX= 858522190 LenY= 858496468 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= 12720 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 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 -18.812424 -18.809636 -18.805276 -18.761522 -10.036669 -9.993103 -9.986696 -9.972593 -9.966957 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-0.07933 -0.03446 -0.10945 -0.03175 0.05880 0.00927 0.03965 -0.04965 0.04738 -0.03406 -0.01579 -0.01331 -0.01290 -0.00253 -0.00176 -0.00144 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 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 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 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 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1S|2S|23 H 1S|2S 1.21515 0.78808 1.13553 1.16751 1.34980 0.32263 0.36295 0.54340 0.01624 0.02272 0.02189 1.13231 0.85939 0.94076 0.90889 1.12629 0.99132 1.31725 0.35069 0.17740 0.48585 1.13230 0.85941 0.94338 0.89486 0.96001 1.18076 1.29465 0.14043 0.38666 0.46936 1.13236 0.85940 0.95077 0.89420 1.14214 1.02837 1.27399 0.37834 0.27846 0.52701 1.13255 0.85911 0.97740 0.86040 1.08310 1.26627 1.02110 0.23188 0.41971 0.37632 1.17438 0.81398 0.76552 0.31059 0.83551 0.86609 0.85255 0.01474 -0.11429 0.22316 1.17444 0.81394 0.77514 0.32456 0.81926 0.90083 0.81289 -0.05005 0.00626 0.19819 1.17427 0.81394 0.74625 0.46031 0.89017 0.89785 0.84227 -0.11246 -0.29832 0.21740 1.17430 0.81395 0.74501 0.58906 0.89557 0.95986 0.78339 0.02461 0.19244 0.26213 1.17432 0.81403 0.75109 0.53075 0.88667 0.95065 0.80079 -0.04672 0.19156 0.22532 1.17450 0.81388 0.73691 0.76333 0.84139 0.87168 0.81280 0.07455 0.03726 0.26520 1.17462 0.81383 0.80183 0.24622 0.91252 0.79203 0.73858 0.12665 0.11432 0.18188 1.17435 0.81430 0.74861 0.69099 0.98168 0.68186 0.96940 0.22891 0.05661 0.18979 1.17438 0.81427 0.75302 0.68028 0.69847 0.94742 0.97890 0.07543 0.16763 0.20266 0.50897 0.18770 0.50701 0.21296 0.51108 0.25754 0.51281 0.24236 0.51106 0.25732 0.51346 0.25563 0.51193 0.25092 0.51193 0.25113 0.47239 0.14201 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 Br O O O O C C C C C C C C C H H H H H H H H H 0.054119 -0.290141 -0.261808 -0.465045 -0.227845 0.257774 0.224547 0.368324 -0.440317 -0.278469 -0.391491 0.097519 -0.536501 -0.492451 0.303329 0.280032 0.231379 0.244836 0.231616 0.230903 0.237152 0.236940 0.385599 0.00000 -1.95895793e+00 1.51557614e+00 1.07756304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9792 3.8522 0.2739 6.3013 -88.5711 -81.2642 -92.0174 4.0600 -0.2963 -1.2024 -1.2869 6.0201 -4.7332 4.0600 -0.2963 -1.2024 -151.2585 132.8076 17.6550 -15.3256 62.1818 12.3192 -23.0187 38.7182 3.5300 -2.7766 -2967.9929 -1611.4368 -143.0357 284.1705 127.3410 129.7141 13.8362 138.0140 20.5394 -642.5078 -530.3769 -317.1088 -15.6328 31.3365 53.8402 0 -661.8061973 4.464E-9 8.881E-5 -0.956783,4.4757643,-3.5189813,3.0184789,-0.2202919,-0.8939908 C01 [X(C9H9Br1O4)] -1.9589579 1.5155761 0.1077563 @ 0.000094145 -0.000015270 0.000018271 -0.000048753 -0.000195975 0.000033209 -0.000075390 0.000023866 -0.000027305 -0.000106782 0.000119969 -0.000016867 -0.000112987 -0.000084282 0.000026138 -0.000222850 -0.000022191 0.000016523 0.000194526 -0.000022942 -0.000016144 -0.000294943 -0.000126069 0.000086082 0.000204199 0.000026010 0.000006309 -0.000083556 0.000058860 0.000013585 -0.000041934 0.000030866 -0.000001033 0.000377094 0.000054081 -0.000113942 0.000021204 0.000072484 -0.000000580 0.000041195 -0.000006192 0.000019517 -0.000055926 0.000027827 -0.000033404 0.000006915 -0.000007339 -0.000013759 0.000040315 0.000008560 0.000026791 0.000006216 -0.000003988 0.000000781 0.000042717 -0.000007133 -0.000036583 -0.000020665 -0.000005605 0.000003086 -0.000011421 0.000034933 -0.000021530 -0.000008937 0.000035883 0.000013890 0.000055620 0.000003645 0.000016967 251.99789999999985 AuxInfo=1/0/N:13,14,9,10,8,11,6,7,12,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOOOO1C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s2;s3s6;;s6s8;s7;s1s8s10;s4s5s8;s2;s3;s9;s10;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000222963 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.99789999999985 0 1 AuxInfo=1/0/N:13,14,9,10,8,11,6,7,12,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOOOO1C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s2;s3s6;;s6s8;s7;s1s8s10;s4s5s8;s2;s3;s9;s10;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10505.inp" -scrdir="/scratch/" chk=000222963-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 000222963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000362 0.000097 0.024455 0.006030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.513526e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 844.2008401208 159 367 159 51 51 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 23 23 23 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 0 251.99789999999985 AuxInfo=1/0/N:13,14,9,10,8,11,6,7,12,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOOOO1C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s2;s3s6;;s6s8;s7;s1s8s10;s4s5s8;s2;s3;s9;s10;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.197340 0.000000 5.169721 2.945912 0.000000 4.787375 4.933600 6.385291 0.000000 3.082528 6.165117 6.596410 2.315760 0.000000 4.793821 1.406593 2.538316 4.084492 4.933492 0.000000 4.216473 2.430034 1.387969 5.009749 5.258053 1.435008 0.000000 2.992475 3.789039 4.254562 2.399884 2.464354 2.487153 2.875624 0.000000 4.287240 2.476185 3.769795 2.685371 3.693397 1.404087 2.445335 1.425793 0.000000 2.858097 3.717780 2.344551 4.844467 4.464533 2.448430 1.415376 2.454205 2.787393 0.000000 1.954895 4.249138 3.665381 3.755023 3.067860 2.843292 2.466632 1.422905 2.431913 1.404877 0.000000 3.373392 4.974311 5.736924 1.419400 1.252473 3.814526 4.356440 1.482454 2.499503 3.840881 2.568648 0.000000 7.059760 1.465965 4.410387 4.676368 6.382952 2.454683 3.762891 4.284848 2.859709 4.903104 5.121503 5.132451 0.000000 6.602809 2.767498 1.477337 7.168416 7.742902 3.086870 2.522447 5.305187 4.483294 3.748838 4.975952 6.756605 4.130783 0.000000 5.138393 2.744241 4.692436 2.218570 3.891740 2.171682 3.443076 2.147546 1.091121 3.878089 3.405604 2.640288 2.525711 5.192684 0.000000 2.929942 4.573442 2.484428 5.849544 5.183473 3.425089 2.145864 3.450236 3.879681 1.092618 2.178399 4.741407 5.859838 3.960581 4.970540 0.000000 7.039098 2.132790 4.904456 4.286460 6.099162 2.776680 4.122567 4.192329 2.845721 5.117534 5.158889 4.865286 1.106793 4.760851 2.321407 6.114812 0.000000 8.062806 2.048108 4.849743 5.739915 7.482744 3.330651 4.478131 5.357484 3.932356 5.741552 6.111321 6.232193 1.099794 4.229430 3.619309 6.621023 1.805372 0.000000 7.031110 2.132483 4.902765 4.285363 6.097598 2.774766 4.119786 4.188776 2.844161 5.112890 5.153601 4.863299 1.106751 4.762437 2.323932 6.109738 1.809663 1.805389 0.000000 7.155235 3.864449 2.040198 8.189485 8.605937 4.130018 3.349560 6.213685 5.507788 4.372574 5.705448 7.687018 5.203071 1.100571 6.266185 4.323019 5.830885 5.214043 5.832473 0.000000 6.965261 2.541261 2.136869 7.098467 7.857467 3.107529 2.864152 5.418398 4.467854 4.152351 5.258969 6.814861 3.756172 1.101498 5.053987 4.490462 4.591071 3.757240 4.224357 1.811104 0.000000 6.964608 2.544144 2.136789 7.094582 7.851663 3.106455 2.862810 5.415020 4.464901 4.150665 5.256621 6.810175 3.759752 1.101539 5.050286 4.489445 4.223843 3.763933 4.596049 1.811015 1.800244 0.000000 5.235907 5.912853 7.347637 0.993997 2.347927 5.076976 5.965444 3.245343 3.675946 5.696896 4.504788 1.961651 5.572853 8.159154 3.179736 6.656562 5.129437 6.610198 5.128732 9.174802 8.085635 8.081312 0.000000 C9H9BrO4 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 0 251.99789999999985 AuxInfo=1/0/N:13,14,9,10,8,11,6,7,12,1,4,5,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23BrOOOO1C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s2;s3s6;;s6s8;s7;s1s8s10;s4s5s8;s2;s3;s9;s10;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7161629 0.3339296 0.2284174 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= 5151 NPrTT= 26184 LenC2= 4807 LenP2D= 16441. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 3.67D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -661.578009550256 -661.530260689239 0.047748861017 -661.700676626788 -0.170415937549 -661.634760161408 0.065916465380 -661.781518148242 -0.146757986834 -661.805281754079 -0.023763605837 -661.805904632649 -0.000622878570 -661.806210000708 -0.000305368060 -661.806233191003 -0.000023190295 -661.806237770531 -0.000004579528 -661.806238001609 -0.000000231078 -661.806238050396 -0.000000048788 -661.806238054862 -0.000000004466 -661.806238055085 -0.000000000223 -661.806238055155 -0.000000000070 -661.806238055164 -0.000000000010 -661.806238055 16 6.499500498853e+02 -3.231829772508e+03 1.075872644447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=83050087. IVT= 96607 IEndB= 96607 NGot= 939524096 MDV= 858521930 LenX= 858521930 LenY= 858496208 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523703 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=82960565. 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 71 vectors produced by pass 0 Test12= 7.65D-15 1.39D-09 XBig12= 5.10D+02 1.30D+01. AX will form 71 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.65D-15 1.39D-09 XBig12= 2.50D+02 3.77D+00. 69 vectors produced by pass 2 Test12= 7.65D-15 1.39D-09 XBig12= 2.11D+00 2.41D-01. 69 vectors produced by pass 3 Test12= 7.65D-15 1.39D-09 XBig12= 2.45D-03 7.86D-03. 55 vectors produced by pass 4 Test12= 7.65D-15 1.39D-09 XBig12= 3.39D-07 6.75D-05. 11 vectors produced by pass 5 Test12= 7.65D-15 1.39D-09 XBig12= 4.00D-11 1.05D-06. 2 vectors produced by pass 6 Test12= 7.65D-15 1.39D-09 XBig12= 9.08D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 346 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.632 -7.323 152.669 0.011 0.005 58.005 400.239 -29.348 300.196 0.139 0.021 86.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1045.400S Mon Dec 4 02:50:43 2017 -18.81243 -18.80964 -18.80528 -18.76152 -10.03667 -9.99311 -9.98671 -9.97260 -9.96696 -9.95475 -9.94214 -9.92741 -9.92337 -1.01050 -0.99408 -0.97709 -0.92981 -0.80960 -0.75132 -0.72209 -0.69372 -0.65862 -0.64762 -0.59327 -0.57248 -0.53179 -0.49899 -0.47400 -0.46595 -0.44306 -0.43404 -0.41897 -0.41519 -0.40450 -0.39741 -0.39159 -0.38912 -0.37407 -0.36067 -0.34587 -0.33500 -0.31247 -0.31113 -0.30240 -0.28550 -0.27114 -0.25732 -0.25556 -0.22103 -0.21848 -0.19768 -0.08910 -0.04787 -0.04458 0.00381 0.00973 0.03971 0.04430 0.05774 0.05963 0.06633 0.07777 0.09409 0.10121 0.11586 0.13718 0.14807 0.15208 0.15782 0.16679 0.17378 0.17877 0.19180 0.19948 0.20964 0.21469 0.23617 0.24105 0.24394 0.25937 0.27431 0.27532 0.28653 0.29139 0.29665 0.31309 0.33405 0.34374 0.35681 0.36544 0.37396 0.39031 0.39092 0.39260 0.40190 0.41044 0.41474 0.42318 0.43987 0.44861 0.46709 0.47315 0.47704 0.51471 0.51833 0.55388 0.57509 0.58888 0.62093 0.62582 0.65945 0.66601 0.71840 0.72760 0.73227 0.75200 0.79528 0.79712 0.81371 0.82592 0.83173 0.84314 0.87754 0.90850 0.92138 0.96130 1.00087 1.02614 1.02892 1.04455 1.06970 1.07595 1.08595 1.09177 1.11324 1.13208 1.17504 1.20472 1.28481 1.37295 1.43447 1.59286 1.73644 1.75475 1.77831 8.00904 22.23104 22.47773 22.50117 22.51836 22.55554 22.59009 22.65746 22.69846 22.77433 41.46269 41.53587 41.54010 41.56314 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 Br O O O O C C C C C C C C C H H H H H H H H H 0.054126 -0.290126 -0.261800 -0.465027 -0.227856 0.257719 0.224450 0.368171 -0.440104 -0.278525 -0.391373 0.097551 -0.536531 -0.492513 0.303329 0.280033 0.231383 0.244831 0.231631 0.230914 0.237163 0.236958 0.385599 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 Br O O O O C C C C C C C C C 0.054126 -0.290126 -0.261800 -0.079428 -0.227856 0.257719 0.224450 0.368171 -0.136775 0.001508 -0.391373 0.097551 0.171313 0.212522 0.00000 2.33796860e+00 8.24365533e-01 4.48155790e-03 2.03631512e+02 -7.32347509e+00 1.52668850e+02 1.11284376e-02 4.78672823e-03 5.80050184e+01 -34.3530 -0.0004 0.0003 0.0005 3.2899 4.9123 7.7047 38.8630 52.5722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.3467 38.8285 52.5380 103.4302 136.3277 150.8994 156.4799 189.2141 196.7008 217.3041 250.5670 269.6087 299.5922 322.2851 370.9278 379.6219 455.6746 458.7795 519.6351 559.0409 602.7149 614.6904 633.7297 680.1503 708.5831 733.0650 742.3078 875.9184 890.5343 894.4429 976.8864 978.2919 1023.8005 1107.8879 1113.9932 1140.0023 1145.8838 1158.6184 1177.8341 1243.2790 1277.9917 1306.4942 1343.5327 1398.2713 1437.1927 1445.0880 1459.9184 1461.9117 1468.0821 1474.2375 1490.7831 1546.6914 1600.1227 1651.4163 2967.0954 3007.5009 3057.7682 3119.1718 3127.9175 3132.7148 3180.8095 3193.4067 3537.6147 3.0039 14.2084 4.7222 4.4993 5.3496 8.2791 6.8466 1.3113 4.0936 1.8677 8.4387 1.3793 5.1406 6.1831 6.2044 5.5532 3.1683 6.0378 5.5006 1.6436 6.8424 2.7988 5.1640 6.0107 4.3529 5.2679 4.7180 1.5797 8.3351 1.4490 8.7674 7.5934 3.3929 1.2417 1.2566 2.0251 1.4835 1.3751 2.6287 1.7866 1.8080 3.0828 6.2978 6.2212 1.2339 1.2551 1.0520 1.0618 1.0491 1.1904 2.4365 9.1165 6.9288 8.7354 1.0325 1.0283 1.1043 1.1053 1.1002 1.1057 1.0921 1.0900 1.0642 0.0021 0.0126 0.0077 0.0284 0.0586 0.1111 0.0988 0.0277 0.0933 0.0520 0.3122 0.0591 0.2718 0.3784 0.5030 0.4715 0.3876 0.7488 0.8751 0.3026 1.4645 0.6231 1.2219 1.6383 1.2877 1.6679 1.5317 0.7141 3.8946 0.6830 4.9296 4.2818 2.0953 0.8980 0.9188 1.5506 1.1477 1.0876 2.1486 1.6271 1.7398 3.1004 6.6979 7.1665 1.5016 1.5443 1.3211 1.3370 1.3322 1.5243 3.1904 12.8495 10.4523 14.0361 5.3554 5.4798 6.0835 6.3362 6.3423 6.3931 6.5102 6.5494 7.8469 6.7359 1.6463 3.1728 1.7903 2.1875 0.1382 1.8562 0.1600 3.3221 0.4764 0.8244 0.6113 9.7533 0.4490 9.6768 1.8819 9.2157 0.6782 54.0283 54.3924 7.3398 91.3523 27.1520 4.3858 7.8392 25.1772 12.8045 8.4489 40.5649 39.6848 113.1730 98.0503 273.0836 0.0803 0.0362 119.9778 145.1910 4.8208 20.6423 110.9282 138.0327 201.8609 27.7854 6.2957 22.1024 8.5417 14.1508 29.8143 12.7514 139.2996 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