Gaussian 09 GINC-KIMIK2069 CBGUSER 000210951 EM64L-G09RevD.01 20-Nov-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 284.10749999999985 0 1 AuxInfo=1/0/N:12,10,11,7,8,15,16,6,9,5,14,4,13,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23BrSO1C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;;s2;;s4;s5;s5;s6;s7;s8;s10s11;s1s2s9;s3s4;s5;s14s15;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7473.inp" -scrdir="/scratch/" chk=000210951.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R24 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 15 13 4 13 14 6 14 7 8 15 9 17 10 18 11 19 13 20 12 21 12 22 23 16 16 1.8706 1.7296 1.7372 1.2155 1.3708 1.4699 1.4078 1.4077 1.4181 1.4357 1.0834 1.3963 1.0907 1.3961 1.0892 1.3694 1.0831 1.3991 1.0898 1.3993 1.0896 1.0898 1.4373 1.2088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 6 7 7 8 4 4 9 5 5 10 5 5 11 6 6 13 7 7 12 8 8 12 10 10 11 1 1 2 3 3 4 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 6 14 14 8 15 15 9 17 17 10 18 18 11 19 19 13 20 20 12 21 21 12 22 22 11 23 23 2 9 9 4 16 16 92.1779 111.1229 117.868 131.0092 120.0852 119.7187 120.1961 112.9385 124.7239 122.3377 119.6729 119.8878 120.4393 119.6746 119.9889 120.3366 112.659 122.4124 124.9286 120.1991 119.8141 119.9869 120.2013 119.8539 119.9448 120.1669 119.9193 119.9137 122.8291 126.0692 111.1017 121.2118 122.7748 116.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 5 14 5 14 15 16 15 16 16 15 16 15 17 17 17 17 -1 -1 -2 -2 180.0213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.0775 180.0002 179.9997 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 13 13 4 4 2 2 14 14 2 2 6 6 8 8 15 15 7 7 15 15 7 7 8 8 4 4 17 17 5 5 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 13 13 6 6 6 6 14 14 14 14 7 7 7 7 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 6 14 1 9 9 17 9 17 3 16 3 16 10 18 10 18 11 19 11 19 3 4 3 4 13 20 13 20 12 21 12 21 12 22 12 22 1 2 1 2 11 23 11 23 10 23 10 23 -0.0004 179.9996 179.9996 0.0005 0.0002 -179.9996 -179.9997 0.0005 -0.0016 179.998 179.9984 -0.0021 -0.0003 179.9994 -179.9986 0.0011 -0.0001 -179.9992 179.9982 -0.0009 0.0038 -179.9959 -179.9942 0.006 0.0001 -179.9999 179.9999 -0.0001 0.0001 179.9994 -179.9996 -0.0003 0.0007 -179.9991 179.9997 -0.0001 -179.9995 -0.0004 0.0005 179.9996 0.0005 179.9994 -179.9988 0.0001 -0.0008 -179.9998 179.999 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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= 6441 NPrTT= 32472 LenC2= 5579 LenP2D= 18384. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 1.04D-03 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.01158 0.01344 0.01656 0.01730 0.01920 0.02001 0.02048 0.02055 0.02068 0.02099 0.02099 0.02110 0.02120 0.02123 0.02148 0.02232 0.02285 0.04300 0.04543 0.05175 0.06675 0.13755 0.15926 0.16000 0.16000 0.16001 0.16007 0.16013 0.17167 0.19954 0.21963 0.22014 0.22126 0.23358 0.23638 0.24976 0.25011 0.25044 0.25777 0.27699 0.30945 0.34741 0.34833 0.34848 0.34863 0.34922 0.35298 0.35602 0.35716 0.38986 0.39617 0.41174 0.41589 0.42916 0.44790 0.45420 0.45879 0.46971 0.47539 0.52083 0.82617 1.00993 RFO step: Lambda=-1.68934353D-07. 1 2 3 0.00246526 0.00000262 0.00000000 0.00000105 0.00000058 0.00000058 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 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 3.62701 3.42841 3.39743 2.41511 2.63837 2.77894 2.69730 2.69579 2.70364 2.70940 2.06446 2.66185 2.06877 2.66233 2.06931 2.62804 2.06214 2.67517 2.06953 2.67510 2.06964 2.07003 2.73785 2.34440 1.55142 1.94515 2.06501 2.27302 2.07981 2.09277 2.11060 1.99262 2.13075 2.15981 2.09776 2.07889 2.10654 2.09843 2.08167 2.10308 1.95702 2.17180 2.15436 2.09894 2.08978 2.09446 2.09840 2.09079 2.09399 2.09303 2.09512 2.09504 2.09685 2.20778 1.97856 2.12431 2.12349 2.03538 3.16357 3.22546 3.14095 3.14168 0.00039 -3.13996 -3.14110 -0.00034 -0.00037 -3.14124 3.13979 -0.00108 0.00189 -3.14013 -3.13819 0.00298 -0.00046 3.14131 3.14109 -0.00033 -0.00007 -3.14130 3.14157 0.00034 0.02534 -3.11571 -3.11528 0.02686 0.00012 -3.14113 3.14097 -0.00028 0.00057 -3.14125 -3.14121 0.00016 0.00050 -3.14124 -3.14146 -0.00002 3.14090 0.00020 -0.00103 3.14145 -0.00013 3.14144 -3.14150 0.00007 -0.00040 3.14121 3.14134 -0.00024 0.00004 0.00000 0.00000 0.00011 0.00004 0.00005 0.00001 0.00003 0.00003 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00005 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00013 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00011 -0.00010 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00000 -0.00012 0.00000 0.00009 -0.00001 0.00001 0.00000 0.00006 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00011 -0.00001 0.00008 -0.00004 0.00017 -0.00013 0.00000 -0.00005 0.00005 0.00000 -0.00007 0.00007 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00004 -0.00008 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00006 0.00002 -0.00009 0.00011 -0.00006 -0.00003 -0.00109 -0.00086 -0.00003 0.00000 -0.00037 -0.00022 0.00012 0.00038 0.00029 0.00017 0.00011 -0.00001 -0.00016 -0.00013 0.00002 0.00005 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00004 -0.00001 -0.00011 -0.00013 -0.00015 -0.00017 0.00000 -0.00009 0.00013 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00030 0.00008 -0.00020 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00007 0.00002 -0.00004 0.00022 0.00007 0.00000 0.00003 0.00003 0.00006 -0.00006 0.00002 0.00004 0.00001 0.00006 0.00002 0.00008 0.00003 0.00005 0.00001 0.00005 0.00001 0.00002 -0.00011 0.00010 -0.00014 0.00012 -0.00028 0.00016 0.00000 0.00003 -0.00003 -0.00005 0.00026 -0.00021 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00010 -0.00014 0.00024 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00015 0.00017 -0.00010 0.00012 -0.00001 -0.00013 -0.00033 0.00004 -0.00001 -0.00025 -0.00010 0.00012 0.00026 0.00020 0.00012 0.00003 -0.00005 -0.00010 -0.00009 0.00008 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00002 0.00005 0.00001 0.00019 0.00017 0.00020 0.00018 -0.00001 -0.00009 0.00007 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00005 -0.00019 0.00004 -0.00011 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00012 -0.00003 -0.00004 0.00009 0.00007 0.00009 0.00002 0.00005 0.00005 0.00000 0.00001 0.00004 0.00001 0.00005 0.00001 0.00008 0.00002 0.00005 0.00001 0.00004 0.00001 0.00002 0.00000 0.00009 -0.00006 0.00008 -0.00011 0.00003 0.00000 -0.00002 0.00002 -0.00005 0.00019 -0.00014 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00006 -0.00011 0.00016 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00012 0.00008 0.00000 0.00005 -0.00005 -0.00122 -0.00120 0.00001 -0.00002 -0.00062 -0.00033 0.00024 0.00064 0.00049 0.00029 0.00014 -0.00006 -0.00026 -0.00023 0.00011 0.00014 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 0.00003 0.00006 0.00001 0.00000 -0.00019 0.00020 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00006 -0.00049 0.00012 -0.00031 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 3.62713 3.42838 3.39740 2.41521 2.63844 2.77904 2.69732 2.69584 2.70370 2.70941 2.06447 2.66189 2.06878 2.66237 2.06932 2.62812 2.06216 2.67522 2.06954 2.67514 2.06965 2.07005 2.73785 2.34450 1.55137 1.94523 2.06490 2.27305 2.07981 2.09275 2.11063 1.99257 2.13094 2.15967 2.09775 2.07890 2.10654 2.09845 2.08166 2.10307 1.95697 2.17170 2.15452 2.09896 2.08977 2.09446 2.09838 2.09080 2.09400 2.09303 2.09511 2.09505 2.09689 2.20766 1.97864 2.12431 2.12354 2.03533 3.16236 3.22427 3.14096 3.14167 -0.00023 -3.14028 -3.14087 0.00030 0.00011 -3.14095 3.13993 -0.00114 0.00164 -3.14036 -3.13808 0.00311 -0.00046 3.14131 3.14108 -0.00033 -0.00006 -3.14130 3.14158 0.00034 0.02542 -3.11568 -3.11522 0.02687 0.00012 -3.14132 3.14117 -0.00026 0.00056 -3.14125 -3.14122 0.00016 0.00049 -3.14125 -3.14145 -0.00001 3.14084 -0.00030 -0.00091 3.14114 -0.00013 3.14145 -3.14150 0.00007 -0.00040 3.14121 3.14134 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000025 0.007639 0.002467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.587257e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 14 15 13 4 13 14 6 14 7 8 15 9 17 10 18 11 19 13 20 12 21 12 22 23 16 16 1.9193 1.8142 1.7978 1.278 1.3962 1.4706 1.4273 1.4266 1.4307 1.4338 1.0925 1.4086 1.0947 1.4088 1.095 1.3907 1.0912 1.4156 1.0951 1.4156 1.0952 1.0954 1.4488 1.2406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 4 2 2 6 7 7 8 4 4 9 5 5 10 5 5 11 6 6 13 7 7 12 8 8 12 10 10 11 1 1 2 3 3 4 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 6 14 14 8 15 15 9 17 17 10 18 18 11 19 19 13 20 20 12 21 21 12 22 22 11 23 23 2 9 9 4 16 16 88.8899 111.4491 118.3163 130.2345 119.1646 119.9067 120.9287 114.1687 122.0832 123.7481 120.1926 119.1117 120.6958 120.2311 119.2711 120.4978 112.1292 124.4351 123.4357 120.2605 119.7357 120.0038 120.2295 119.7936 119.977 119.9218 120.0414 120.0369 120.1406 126.4964 113.363 121.7142 121.6672 116.6186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 5 14 5 15 16 15 16 15 16 17 17 17 -1 -1 -2 181.2595 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 184.8055 179.9632 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 13 13 4 4 2 2 14 14 2 2 6 6 8 8 15 15 7 7 15 15 7 7 8 8 4 4 17 17 5 5 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 13 13 6 6 6 6 14 14 14 14 7 7 7 7 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 6 14 1 9 9 17 9 17 3 16 3 16 10 18 10 18 11 19 11 19 3 4 3 4 13 20 13 20 12 21 12 21 12 22 12 22 1 2 1 2 11 23 11 23 10 23 10 0.0226 -179.9063 -179.972 -0.0193 -0.0213 -179.9798 179.8967 -0.0618 0.1085 -179.9161 -179.8048 0.1706 -0.0265 179.9839 179.971 -0.0186 -0.004 -179.9833 179.9986 0.0193 1.4518 -178.517 -178.4923 1.539 0.0068 -179.9735 179.9645 -0.0158 0.0324 -179.9804 -179.9782 0.0091 0.0286 -179.98 -179.9924 -0.0009 179.9604 0.0113 -0.0591 179.9918 -0.0077 179.9915 -179.9949 0.0043 -0.0228 179.9779 179.9857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.10749999999985 AuxInfo=1/0/N:12,10,11,7,8,15,16,6,9,5,14,4,13,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23BrSO1C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;;s2;;s4;s5;s5;s6;s7;s8;s10s11;s1s2s9;s3s4;s5;s14s15;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.168588 0.000000 6.110691 2.949150 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0.000000 10.413306 7.528443 4.885548 5.999513 2.180877 6.513505 1.094746 3.449530 7.945293 2.181045 3.926312 3.445309 8.509967 4.704076 2.688307 3.544555 6.033349 0.000000 8.831161 7.016970 5.987264 5.215899 2.182136 4.690221 3.451024 1.095031 5.879400 3.926072 2.179406 3.444148 7.027057 4.902920 2.710987 3.609017 3.664515 4.349969 0.000000 3.196696 3.725014 5.806356 3.406260 7.013021 2.239618 8.360847 6.955979 1.091238 9.450347 8.239215 9.401525 2.190258 4.790209 5.970879 5.241736 2.657742 8.647653 6.065368 0.000000 12.592158 9.878100 7.373688 8.235087 3.449568 8.499880 2.171116 3.926214 9.919884 1.095149 3.443495 2.180343 10.672913 7.064627 4.642630 5.754769 7.806252 2.510646 5.021221 10.462118 0.000000 11.317682 9.492674 8.143976 7.681729 3.449804 7.197707 3.926817 2.172013 8.356388 3.443370 1.095204 2.180069 9.531521 7.197170 4.654802 5.793483 6.160878 5.021516 2.508767 8.452930 4.348425 0.000000 12.978072 10.692497 8.696479 8.908088 3.935232 8.773083 3.440409 3.440319 10.088936 2.180965 2.180886 1.095413 11.097847 8.048105 5.365898 6.606094 7.857482 4.350301 4.348742 10.383743 2.511667 2.511142 0.000000 1.2731529 0.1013242 0.0938567 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= 177 177 177 177 177 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 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= 6441 NPrTT= 32472 LenC2= 5542 LenP2D= 18188. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 1.13D-03 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 175 175 175 175 175 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -985.002636173254 -984.718851266762 0.283784906492 -984.922536782531 -0.203685515769 -984.955827784591 -0.033291002061 -985.277504934741 -0.321677150149 -985.284933413490 -0.007428478749 -985.299803873998 -0.014870460508 -985.302119488661 -0.002315614663 -985.302177703730 -0.000058215069 -985.302216561329 -0.000038857599 -985.302219021766 -0.000002460437 -985.302219269557 -0.000000247791 -985.302219281113 -0.000000011556 -985.302219284497 -0.000000003384 -985.302219284787 -0.000000000290 -985.302219284861 -0.000000000075 -985.302219284842 0.000000000020 -985.302219285 17 9.735081276750e+02 -4.221170242023e+03 1.305271422229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969785. IVT= 121259 IEndB= 121259 NGot= 402653184 MDV= 260798060 LenX= 260798060 LenY= 260764130 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.34584739e+00 -1.65414210e+00 3.83468996e-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 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.018944044 -0.002064068 0.000633729 0.033136359 0.045912118 -0.010664975 0.017177134 0.082980109 -0.019607983 -0.023139703 0.003310880 -0.000928528 0.009201873 0.003380927 -0.000746033 0.003429359 -0.023963094 0.005723300 -0.003386603 0.009083774 -0.002187656 0.001890501 -0.008311181 0.002001017 -0.019963682 -0.016586662 0.003795000 -0.006350834 0.008710225 -0.002126349 -0.000273471 -0.010597092 0.002521188 -0.011428913 -0.003650083 0.000797532 -0.001061180 -0.008158915 0.001907436 -0.012162847 -0.068616251 0.016220153 -0.044703524 -0.014424059 0.003106313 0.044335930 0.011158335 -0.002332745 -0.005933954 -0.000812691 0.000151532 0.001504576 0.002159543 -0.000506172 0.003293215 -0.001771909 0.000448735 0.002829507 -0.005228315 0.001260134 -0.002730814 0.002345360 -0.000584421 -0.000878989 -0.003674691 0.000869480 -0.003727981 -0.001182260 0.000249313 0.082980109 0.018415028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -985.318221276647 -985.318246394482 -0.000025117835 -985.318243073538 0.000003320944 -985.318246641958 -0.000003568420 -985.318246757322 -0.000000115364 -985.318246772277 -0.000000014954 -985.318246776506 -0.000000004229 -985.318246776608 -0.000000000101 -985.318246776629 -0.000000000021 -985.318246776635 -0.000000000006 -985.318246777 10 9.724384058334e+02 -4.183929762320e+03 1.287322105591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969785. IVT= 121259 IEndB= 121259 NGot= 402653184 MDV= 260798060 LenX= 260798060 LenY= 260764130 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.144509 -18.760767 -10.016550 -9.998088 -9.959342 -9.954858 -9.943377 -9.942192 -9.940798 -9.933594 -9.931781 -9.931337 -9.931146 -9.929579 -9.928698 -7.745279 -5.767388 -5.762490 -5.756600 -0.953032 -0.840618 -0.804507 -0.780070 -0.736780 -0.706092 -0.702523 -0.698992 -0.675002 -0.612582 -0.577967 -0.568728 -0.535064 -0.514637 -0.501386 -0.482211 -0.450180 -0.428444 -0.420275 -0.407235 -0.396700 -0.390410 -0.388459 -0.383813 -0.365455 -0.361073 -0.350046 -0.336319 -0.332905 -0.327404 -0.296397 -0.289215 -0.278426 -0.263726 -0.252081 -0.250134 -0.231628 -0.223764 -0.217918 -0.125710 -0.078408 -0.069748 -0.059494 -0.035407 -0.028761 -0.009177 0.005237 0.037180 0.046391 0.048653 0.062159 0.064399 0.076745 0.098770 0.110003 0.113732 0.120181 0.126284 0.133874 0.145497 0.152845 0.156547 0.166355 0.187232 0.197111 0.211369 0.220772 0.238863 0.243304 0.256515 0.264274 0.271671 0.287465 0.290791 0.298076 0.309720 0.314402 0.316989 0.318461 0.336971 0.342180 0.349193 0.355165 0.357609 0.361932 0.367006 0.368842 0.372818 0.378834 0.390142 0.390772 0.405392 0.407019 0.418317 0.427024 0.438615 0.442444 0.446651 0.454344 0.457187 0.477264 0.478937 0.487861 0.494883 0.527041 0.541724 0.557706 0.569499 0.593295 0.596422 0.598823 0.609362 0.624902 0.642365 0.656687 0.685925 0.726498 0.729994 0.784805 0.790632 0.800226 0.832840 0.867661 0.889478 0.895134 0.899554 0.903060 0.923890 0.946104 0.960582 0.993057 1.007852 1.025434 1.050200 1.083344 1.109459 1.133846 1.178615 1.225485 1.232064 1.281078 1.334879 1.457654 1.679943 5.069608 5.101744 5.212965 7.371309 7.811505 22.231161 22.382375 22.414151 22.484576 22.528137 22.531857 22.576510 22.623571 22.655018 22.659241 22.708843 22.746420 22.816340 41.541867 191.722733 121.095852 29.117274 15.956512 15.957066 15.952978 15.954852 15.954767 15.950068 15.955377 15.954710 15.954656 15.956072 15.951911 15.955839 15.955830 18.393177 17.455071 17.461118 17.471592 2.595595 1.572359 1.507444 0.858442 1.698083 1.673808 2.051506 1.616193 1.739225 1.738643 1.633777 1.456265 1.526106 1.636981 1.193441 1.174668 1.409526 1.361066 1.571345 1.289532 1.186167 1.371044 1.162709 1.764808 1.857531 0.998200 1.189838 1.463589 1.956744 1.345262 0.963150 1.181796 0.829651 1.339530 1.656280 1.139331 1.473470 1.231986 2.399389 1.768763 1.533368 1.646603 1.384813 1.682448 1.976346 1.698421 1.544261 1.459061 0.360397 0.228099 1.111387 1.814306 1.205511 1.068135 1.262870 1.167942 1.876253 1.197897 1.387452 1.341060 1.207229 1.942201 1.070718 1.268160 0.982979 1.158150 1.781732 1.225718 1.143502 1.363786 1.282120 1.801903 1.585084 1.311485 1.319282 1.501461 1.309628 2.224946 1.374224 1.677195 1.882533 1.567490 1.496481 1.343777 1.419760 1.482617 1.450018 1.495313 1.494920 2.083753 2.199004 1.676812 1.501389 2.369331 2.445233 2.218086 1.291485 1.620472 1.235653 2.369666 2.704275 1.489269 2.151312 2.263570 1.985444 2.418019 2.258930 1.901201 2.723631 3.271631 2.273117 2.366318 2.226599 1.972059 2.046184 2.646727 2.380282 1.912985 2.599635 2.381107 2.543618 2.465942 2.769151 2.936451 3.239945 3.102451 2.977006 2.978134 2.755235 2.796436 2.913961 3.195319 3.056471 2.974827 3.091481 2.803632 2.535078 2.748189 2.731331 3.315530 2.647814 2.831835 2.882389 5.174179 13.833932 13.883285 13.866541 24.865297 8.356433 57.400338 57.400128 57.399133 57.399982 57.405387 57.404297 57.395568 57.392347 57.394666 57.383884 57.385111 57.381743 57.441034 105.843282 495.336326 9.724384058334D+02 PT1170.300S 2017-11-20T09:48:46.000+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 Br S O C C C C C C C C C C C C C H H H H H H H 0.098542 0.439397 -0.168592 -0.302114 0.362725 -0.279901 -0.389706 -0.398876 -0.046505 -0.222247 -0.223151 -0.235560 -0.545664 0.192689 -0.005738 -0.046076 0.271730 0.263374 0.249813 0.268353 0.239875 0.238100 0.239531 0.00000 -9.95486 -9.94338 -9.94219 -9.94080 -9.93359 -9.93178 -9.93134 -9.93115 -9.92958 -9.92870 -7.74528 -5.76739 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0.72999 0.78481 0.79063 0.80023 0.83284 0.86766 0.88948 0.89513 0.89955 0.90306 0.92389 0.94610 0.96058 0.99306 1.00785 1.02543 1.05020 1.08334 1.10946 1.13385 1.17861 1.22548 1.23206 1.28108 1.33488 1.45765 1.67994 5.06961 5.10174 5.21296 7.37131 7.81151 22.23116 22.38237 22.41415 22.48458 22.52814 22.53186 22.57651 22.62357 22.65502 22.65924 22.70884 22.74642 22.81634 41.54187 191.72273 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.14451 -18.76077 -10.01655 -9.99809 -9.95934 -9.95486 -9.94338 -9.94219 -9.94080 -9.93359 -9.93178 -9.93134 -9.93115 -9.92958 -9.92870 -7.74528 -5.76739 -5.76249 -5.75660 -0.95303 -0.84062 -0.80451 -0.78007 -0.73678 -0.70609 -0.70252 -0.69899 -0.67500 -0.61258 -0.57797 -0.56873 -0.53506 -0.51464 -0.50139 -0.48221 -0.45018 -0.42844 -0.42027 -0.40723 -0.39670 -0.39041 -0.38846 -0.38381 -0.36546 -0.36107 -0.35005 -0.33632 -0.33290 -0.32740 -0.29640 -0.28922 -0.27843 -0.26373 -0.25208 -0.25013 -0.23163 -0.22376 -0.21792 -0.12571 -0.07841 -0.06975 -0.05949 -0.03541 -0.02876 -0.00918 0.00524 0.03718 0.04639 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21620 0.79846 0.92452 1.36501 1.36281 0.15948 0.50161 0.53340 0.00820 0.02250 0.01416 0.74112 1.22722 0.97941 1.00549 1.10716 0.85937 1.79167 1.79607 1.80604 0.21122 0.21032 0.20930 0.62069 0.68120 0.80061 0.32948 0.43987 0.79610 1.13259 0.85908 0.98140 0.87237 1.32991 1.04076 0.97572 0.44547 0.22317 0.34883 1.17444 0.81384 0.74386 0.69631 0.81696 0.91517 0.84747 -0.02770 -0.00725 0.29480 1.17432 0.81396 0.75588 0.43122 0.88902 0.92255 0.81262 -0.10045 -0.23674 0.18862 1.17440 0.81404 0.75547 0.54827 0.93754 0.89925 0.76884 0.11397 0.04137 0.20494 1.17442 0.81399 0.75588 0.56439 0.91434 0.93052 0.75367 0.04686 0.19397 0.22777 1.17441 0.81400 0.75476 0.56428 0.93682 0.90577 0.75731 0.12457 0.12506 0.23094 1.17438 0.81418 0.75727 0.45235 0.87854 0.93496 0.80520 -0.09912 0.10078 0.21745 1.17441 0.81415 0.75622 0.52762 0.92893 0.91649 0.76044 0.06606 0.04437 0.22936 1.17441 0.81415 0.75624 0.52482 0.91308 0.93061 0.76259 -0.03044 0.13857 0.23461 1.17444 0.81415 0.75808 0.53965 0.94252 0.90307 0.74852 0.13280 -0.00190 0.22035 1.17455 0.81403 0.74511 0.78919 0.81159 0.85884 0.84824 0.00049 0.16265 0.31407 1.17451 0.81388 0.78524 0.30911 0.90662 0.86534 0.74365 -0.01074 0.05686 0.16200 1.17452 0.81366 0.76176 0.34729 0.95134 0.82853 0.76349 -0.05088 0.23809 0.18413 1.17446 0.81378 0.75314 0.34983 0.93820 0.81599 0.81327 -0.01799 0.19728 0.20456 0.50826 0.22206 0.51291 0.22623 0.51431 0.23945 0.50822 0.22495 0.51473 0.24797 0.51496 0.24991 0.51494 0.24832 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 S O C C C C C C C C C C C C C H H H H H H H 0.093639 0.387652 -0.209316 -0.267897 0.349004 -0.258077 -0.375812 -0.387913 -0.035987 -0.218049 -0.218650 -0.231672 -0.518778 0.193522 -0.011921 -0.042514 0.269682 0.260857 0.246239 0.266826 0.237300 0.235132 0.236733 0.00000 -1.33698533e+00 -1.77037601e+00 3.87127399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3983 -4.4998 0.9840 5.7241 -87.3258 -107.8132 -113.1101 -6.5160 2.0957 -1.0552 15.4239 -5.0635 -10.3604 -6.5160 2.0957 -1.0552 -353.1869 -26.0245 27.3921 -112.4643 -16.6397 10.9073 -81.6997 8.3101 21.5531 9.0909 -9366.2963 -1031.4865 -188.7795 47.7449 4.5012 60.7488 100.9941 -41.2536 106.8499 -1806.4122 -1895.8437 -210.0614 -23.3175 4.2753 35.2542 0 -985.3182468 4.335E-9 3.364E-5 11.4672833,-3.7646056,-7.7026777,-4.8444841,1.5581225,-0.7845039 C01 [X(C13H7Br1O1S1)] -1.3369853 -1.770376 0.3871274 @ 0.000036037 -0.000015873 0.000005023 0.000000493 0.000006740 -0.000041324 0.000013378 0.000106759 -0.000020812 0.000055951 -0.000001748 0.000037883 0.000009025 -0.000044670 0.000009795 -0.000039406 -0.000010384 -0.000013997 0.000016380 0.000021158 -0.000005531 0.000001379 -0.000010701 0.000003106 0.000018490 -0.000058350 0.000000915 -0.000008539 0.000007125 -0.000002250 -0.000006443 -0.000026982 0.000007065 -0.000016799 -0.000014903 0.000002318 -0.000033324 0.000097532 0.000014289 -0.000022886 -0.000090221 0.000016091 -0.000110560 0.000021719 -0.000005457 0.000102555 0.000059800 -0.000013306 0.000008868 -0.000024820 0.000003728 -0.000000234 0.000000864 -0.000001311 0.000005576 -0.000003642 0.000001268 -0.000018564 -0.000006552 -0.000000072 -0.000004154 0.000000308 -0.000000885 -0.000000234 -0.000007734 0.000002375 -0.000006989 -0.000005426 0.000001092 284.10749999999985 AuxInfo=1/0/N:12,10,11,7,8,15,16,6,9,5,14,4,13,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23BrSO1C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;;s2;;s4;s5;s5;s6;s7;s8;s10s11;s1s2s9;s3s4;s5;s14s15;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000210951 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H7BrOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.10749999999985 0 1 AuxInfo=1/0/N:12,10,11,7,8,15,16,6,9,5,14,4,13,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23BrSO1C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;;s2;;s4;s5;s5;s6;s7;s8;s10s11;s1s2s9;s3s4;s5;s14s15;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7972.inp" -scrdir="/scratch/" chk=000210951-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000123 0.000045 0.072584 0.024825 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.393221e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.8509701097 183 419 183 58 58 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 0 284.10749999999985 AuxInfo=1/0/N:12,10,11,7,8,15,16,6,9,5,14,4,13,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23BrSO1C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;;s2;;s4;s5;s5;s6;s7;s8;s10s11;s1s2s9;s3s4;s5;s14s15;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.222017 0.000000 6.252486 3.045946 0.000000 4.415908 1.814237 2.402459 0.000000 9.250514 6.777404 4.850690 5.018466 0.000000 4.205052 2.663310 3.728626 1.396164 5.092423 0.000000 10.421574 7.733154 5.376573 6.067979 1.427348 6.347093 0.000000 9.557744 7.454258 5.971991 5.641557 1.426553 5.358044 2.461082 0.000000 2.965305 2.673813 4.757947 2.375723 6.496392 1.433753 7.773583 6.651836 0.000000 11.691566 9.096010 6.784856 7.393370 2.458390 7.549207 1.408589 2.831066 8.954524 0.000000 10.932143 8.861426 7.264175 7.049402 2.458395 6.742837 2.831617 1.408842 8.004602 2.450960 0.000000 11.927083 9.601039 7.616786 7.820793 2.839819 7.723371 2.449058 2.448867 9.060374 1.415638 1.415604 0.000000 1.919332 1.797845 4.584077 2.529292 7.337383 2.343481 8.502406 7.696011 1.390700 9.774435 9.084979 10.037641 0.000000 5.802281 2.825773 1.278023 1.470554 4.115664 2.600791 4.937822 5.044256 3.809334 6.322119 6.405593 6.953151 3.961859 0.000000 7.950748 5.363428 3.497223 3.632405 1.430707 3.887880 2.473985 2.485957 5.319915 3.762641 3.770891 4.270489 6.031420 2.687062 0.000000 6.880491 4.153056 2.382544 2.484101 2.671151 3.030198 3.592573 3.626798 4.443600 4.943397 4.968590 5.510720 4.970316 1.448808 1.240604 0.000000 5.168623 3.715222 4.190205 2.182437 4.357867 1.092464 5.704496 4.419019 2.233706 6.802752 5.772483 6.835919 3.376687 2.932907 3.345638 2.809416 0.000000 10.413306 7.528443 4.885549 5.999513 2.180877 6.513505 1.094745 3.449529 7.945294 2.181045 3.926312 3.445309 8.509967 4.704077 2.688308 3.544555 6.033349 0.000000 8.831161 7.016971 5.987264 5.215899 2.182136 4.690221 3.451024 1.095031 5.879401 3.926071 2.179406 3.444148 7.027058 4.902920 2.710987 3.609018 3.664516 4.349969 0.000000 3.196696 3.725015 5.806356 3.406261 7.013021 2.239618 8.360847 6.955979 1.091239 9.450346 8.239215 9.401524 2.190258 4.790209 5.970879 5.241736 2.657742 8.647653 6.065368 0.000000 12.592157 9.878100 7.373688 8.235086 3.449568 8.499880 2.171116 3.926213 9.919883 1.095148 3.443495 2.180343 10.672913 7.064627 4.642630 5.754768 7.806252 2.510645 5.021220 10.462117 0.000000 11.317682 9.492675 8.143976 7.681729 3.449804 7.197707 3.926818 2.172013 8.356388 3.443370 1.095204 2.180070 9.531520 7.197170 4.654802 5.793483 6.160879 5.021516 2.508766 8.452930 4.348425 0.000000 12.978071 10.692497 8.696479 8.908087 3.935232 8.773083 3.440409 3.440318 10.088936 2.180965 2.180886 1.095413 11.097846 8.048105 5.365898 6.606094 7.857482 4.350301 4.348741 10.383743 2.511667 2.511142 0.000000 C13H7BrOS 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 0 284.10749999999985 AuxInfo=1/0/N:12,10,11,7,8,15,16,6,9,5,14,4,13,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:23BrSO1C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHH/rB:;;s2;;s4;s5;s5;s6;s7;s8;s10s11;s1s2s9;s3s4;s5;s14s15;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2731527 0.1013242 0.0938567 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= 6441 NPrTT= 32472 LenC2= 5542 LenP2D= 18188. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 1.13D-03 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 175 175 175 175 175 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -985.027989854942 -984.369757322470 0.658232532472 -984.878665702160 -0.508908379690 -982.304781672114 2.573884030047 -985.197588097849 -2.892806425735 -985.287640742518 -0.090052644669 -985.306136810451 -0.018496067934 -985.316608985209 -0.010472174757 -985.318199482219 -0.001590497010 -985.318255346840 -0.000055864622 -985.318271311146 -0.000015964306 -985.318273678817 -0.000002367670 -985.318273982248 -0.000000303432 -985.318274004767 -0.000000022518 -985.318274006283 -0.000000001517 -985.318274008053 -0.000000001770 -985.318274008303 -0.000000000250 -985.318274008300 0.000000000003 -985.318274008 18 9.724382643739e+02 -4.183929318915e+03 1.287321810423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=144970081. IVT= 121555 IEndB= 121555 NGot= 402653184 MDV= 260797764 LenX= 260797764 LenY= 260763834 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= 16836 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= 402652767 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=144855736. 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= 16836 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. 69 vectors produced by pass 0 Test12= 1.01D-14 1.39D-09 XBig12= 1.20D+03 2.63D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.01D-14 1.39D-09 XBig12= 2.94D+02 4.78D+00. 69 vectors produced by pass 2 Test12= 1.01D-14 1.39D-09 XBig12= 2.15D+00 3.64D-01. 69 vectors produced by pass 3 Test12= 1.01D-14 1.39D-09 XBig12= 2.56D-03 9.28D-03. 63 vectors produced by pass 4 Test12= 1.01D-14 1.39D-09 XBig12= 8.38D-07 1.18D-04. 20 vectors produced by pass 5 Test12= 1.01D-14 1.39D-09 XBig12= 8.02D-11 8.81D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.39D-09 XBig12= 1.84D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 361 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.891 -8.960 173.517 0.381 0.320 61.458 708.362 -34.797 450.184 1.068 0.361 87.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1019.500S 2017-11-20T09:53:09.000+01:00 -88.14451 -18.76077 -10.01655 -9.99809 -9.95934 -9.95486 -9.94337 -9.94220 -9.94080 -9.93360 -9.93179 -9.93135 -9.93115 -9.92959 -9.92871 -7.74528 -5.76739 -5.76249 -5.75660 -0.95303 -0.84062 -0.80451 -0.78007 -0.73678 -0.70609 -0.70252 -0.69900 -0.67500 -0.61258 -0.57797 -0.56873 -0.53506 -0.51464 -0.50139 -0.48221 -0.45018 -0.42845 -0.42028 -0.40724 -0.39670 -0.39041 -0.38846 -0.38381 -0.36546 -0.36108 -0.35005 -0.33632 -0.33291 -0.32741 -0.29640 -0.28922 -0.27843 -0.26373 -0.25208 -0.25014 -0.23163 -0.22376 -0.21792 -0.12571 -0.07841 -0.06975 -0.05950 -0.03541 -0.02877 -0.00918 0.00523 0.03717 0.04639 0.04864 0.06216 0.06439 0.07672 0.09874 0.11000 0.11373 0.12018 0.12628 0.13387 0.14550 0.15283 0.15655 0.16634 0.18722 0.19710 0.21136 0.22077 0.23882 0.24330 0.25651 0.26417 0.27166 0.28745 0.29077 0.29806 0.30971 0.31440 0.31697 0.31846 0.33696 0.34218 0.34913 0.35514 0.35759 0.36192 0.36698 0.36878 0.37281 0.37883 0.39013 0.39078 0.40540 0.40701 0.41833 0.42703 0.43861 0.44244 0.44673 0.45436 0.45718 0.47725 0.47892 0.48787 0.49487 0.52703 0.54172 0.55771 0.56953 0.59330 0.59642 0.59882 0.60936 0.62490 0.64243 0.65671 0.68593 0.72651 0.73003 0.78480 0.79063 0.80022 0.83283 0.86764 0.88948 0.89512 0.89952 0.90305 0.92388 0.94614 0.96056 0.99306 1.00784 1.02544 1.05019 1.08332 1.10938 1.13384 1.17859 1.22544 1.23205 1.28106 1.33488 1.45765 1.67992 5.06961 5.10173 5.21297 7.37131 7.81149 22.23116 22.38237 22.41414 22.48457 22.52813 22.53185 22.57650 22.62357 22.65501 22.65923 22.70884 22.74641 22.81633 41.54187 191.72273 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 S O C C C C C C C C C C C C C H H H H H H H 0.093634 0.387665 -0.209311 -0.267846 0.348962 -0.258150 -0.375793 -0.387938 -0.036013 -0.218023 -0.218667 -0.231658 -0.518778 0.193516 -0.011964 -0.042531 0.269712 0.260875 0.246266 0.266854 0.237295 0.235157 0.236735 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br S O C C C C C C C C C C C C C 0.093634 0.387665 -0.209311 -0.267846 0.348962 0.011561 -0.114917 -0.141671 0.230841 0.019272 0.016490 0.005076 -0.518778 0.193516 -0.011964 -0.042531 0.00000 1.23518650e+00 -1.88310311e+00 1.29600363e-02 3.98891197e+02 -8.95995099e+00 1.73517230e+02 3.80737742e-01 3.19544911e-01 6.14583061e+01 -1.4546 -0.0019 -0.0013 0.0012 3.5798 6.2300 21.1405 24.1477 31.9196 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 21.0632 23.9681 31.9192 82.0060 95.3709 96.8369 136.5323 193.1104 232.4645 244.4911 260.0239 296.0453 389.0709 400.0279 438.0819 458.2711 493.6333 513.2786 549.1610 557.1796 604.7164 617.3023 664.3992 678.4101 694.2778 724.3529 759.3680 777.9162 814.1640 855.2568 911.3574 914.2388 936.0245 950.1869 984.5764 986.9976 1004.5601 1025.2319 1069.8871 1081.1549 1176.2528 1187.6043 1196.0658 1212.3618 1301.2572 1313.2483 1322.5051 1371.5691 1433.9708 1445.7246 1476.8318 1496.5108 1539.6051 1572.5973 1607.0609 2223.2737 3133.5777 3142.0044 3153.4071 3163.2154 3173.9299 3180.8824 3202.6608 4.3523 7.4024 6.0053 8.0307 6.9374 12.8019 12.0031 6.9941 10.5515 10.1851 7.1613 15.8620 5.2548 2.8188 7.9050 7.0549 8.5640 8.9588 3.6875 3.5156 10.8505 6.7298 9.5525 7.1691 1.8286 6.8118 7.1738 1.7574 1.3033 1.2475 1.4290 5.2187 1.4254 8.6459 1.3857 6.2738 1.3313 2.1290 1.5435 1.6046 1.0579 1.1834 1.7761 2.4047 3.3623 1.3985 4.8004 5.5938 2.3532 7.5263 2.8473 6.3359 6.8258 5.5890 6.0225 11.9995 1.0852 1.0883 1.0931 1.0972 1.1017 1.0917 1.0999 0.0011 0.0025 0.0036 0.0318 0.0372 0.0707 0.1318 0.1537 0.3360 0.3587 0.2853 0.8191 0.4687 0.2658 0.8938 0.8729 1.2295 1.3906 0.6552 0.6430 2.3378 1.5109 2.4844 1.9440 0.5193 2.1058 2.4373 0.6266 0.5090 0.5376 0.6993 2.5700 0.7358 4.5992 0.7914 3.6009 0.7915 1.3185 1.0410 1.1051 0.8624 0.9834 1.4970 2.0825 3.3544 1.4210 4.9468 6.2000 2.8509 9.2684 3.6589 8.3602 9.5328 8.1437 9.1641 34.9460 6.2785 6.3300 6.4043 6.4684 6.5391 6.5080 6.6469 0.5863 0.3755 0.3323 0.2361 0.9360 0.3240 1.6430 1.0680 9.9168 0.7884 0.9927 6.9588 0.0388 0.0131 6.6543 15.9149 10.9678 9.1665 3.1593 5.0233 7.4335 0.0481 13.4163 2.1692 45.2078 34.7228 33.0334 59.8847 47.0971 0.0009 0.1107 29.5415 5.4946 141.1590 0.0204 0.2887 0.0853 12.4485 47.6199 9.7265 0.1233 21.6907 8.4463 93.4230 4.1340 2.6882 258.8269 0.2444 13.6634 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