Gaussian 09 GINC-KIMIK2031 CBGUSER 000103001 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 195.9776999999999 0 1 AuxInfo=1/0/N:9,10,6,7,8,5,4,1,2,3/E:(1,2)(4,5)(9,10)/rA:25BrOOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s5;s2;s3;s7;s8;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6027.inp" -scrdir="/scratch/" chk=000103001.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000103001 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 79 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 4 7 4 8 5 11 6 12 13 14 15 9 16 17 10 18 19 20 21 22 23 24 25 1.9683 1.4324 1.4212 1.4351 1.4214 1.5369 1.098 1.522 1.0913 1.0958 1.0951 1.0956 1.5137 1.0953 1.0914 1.5139 1.0955 1.0952 1.0938 1.0952 1.0951 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 4 4 2 2 2 3 3 5 1 1 1 4 4 6 5 5 5 13 13 14 2 2 2 9 9 16 3 3 3 10 10 18 7 7 7 20 20 21 8 8 8 23 23 24 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 3 5 11 5 11 11 4 6 12 6 12 12 13 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 113.1708 112.4513 111.539 110.4408 108.6769 109.1168 107.9177 109.0841 110.1372 108.0111 104.9121 113.0621 113.0435 107.234 111.0396 110.5375 112.1442 107.6221 107.3196 107.9911 109.0089 109.8561 112.2368 110.0493 106.2232 109.3988 109.0065 109.6941 110.2624 109.7529 109.1503 108.9619 111.0261 110.6527 110.5767 108.8316 108.7633 106.8716 110.9703 110.6094 110.6063 108.8347 108.8285 106.8768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 7 7 7 4 4 4 8 8 8 4 4 4 2 2 2 3 3 3 11 11 11 1 1 1 4 4 4 12 12 12 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 7 7 7 4 4 4 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 5 11 9 16 17 2 5 11 10 18 19 1 6 12 1 6 12 1 6 12 13 14 15 13 14 15 13 14 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 179.0578 -59.4187 60.2055 179.9961 -59.3447 62.6037 -60.3075 177.4042 58.9962 179.9985 -59.8059 60.1961 -58.8841 -179.8185 58.106 64.0626 -56.8719 -178.9474 -178.2622 60.8034 -61.2721 59.8139 179.1861 -60.246 -178.0534 -58.6812 61.8867 -52.7786 66.5937 -172.8385 179.76 -59.2793 58.9368 59.2195 -179.8199 -61.6038 -59.102 61.8586 -179.9252 179.8913 -59.2106 59.0033 59.7321 -179.3699 -61.156 -59.6203 61.2778 179.4917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 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 25 25 25 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= 4005 NPrTT= 19350 LenC2= 3864 LenP2D= 13233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 3.86D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00447 0.00483 0.00583 0.00711 0.01226 0.01311 0.01318 0.04018 0.04928 0.05212 0.05515 0.05551 0.05593 0.05649 0.05728 0.05735 0.05808 0.05817 0.05831 0.05863 0.06340 0.09616 0.10033 0.11088 0.11235 0.13578 0.13696 0.15242 0.15969 0.15999 0.16000 0.16000 0.16006 0.16025 0.16048 0.16158 0.16570 0.17524 0.20854 0.21643 0.22001 0.22539 0.23186 0.24682 0.26040 0.30006 0.30894 0.30981 0.31190 0.33708 0.33820 0.34166 0.34195 0.34208 0.34226 0.34233 0.34235 0.34249 0.34330 0.34406 0.34428 0.34567 0.34648 0.34831 0.37533 0.41908 0.42903 0.43957 RFO step: Lambda=-1.80639819D-07. 1 2 3 0.00167831 0.00000225 0.00000000 0.00000160 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 3.85624 2.76626 2.78676 2.69446 2.80201 2.91650 2.13032 2.89283 2.08459 2.08337 2.09554 2.08035 2.88809 2.10529 2.09818 2.88479 2.10342 2.08792 2.08882 2.08499 2.08557 2.08891 2.08511 2.08591 1.99826 1.99098 1.89223 2.00184 1.87714 1.89993 1.93262 1.86009 1.93415 1.91133 1.78811 1.97317 1.90157 1.94698 1.93598 1.91460 1.92452 1.89083 1.90905 1.88791 1.87123 1.91659 1.91588 1.93988 1.92738 1.89296 1.86571 1.90159 1.90023 1.94659 1.95293 1.89566 1.92780 1.92083 1.93325 1.89417 1.89704 1.88980 1.92414 1.92322 1.93687 1.89354 1.89530 1.88975 2.96391 -1.19212 0.87340 -2.92526 -0.81572 1.26387 -1.06649 3.02830 0.98894 -3.05471 -0.94887 1.11582 -0.89401 -3.04736 1.06060 1.22895 -0.92440 -3.09962 -2.96912 1.16072 -1.01451 1.03760 3.12579 -1.07993 -3.07969 -0.99149 1.08597 -0.92939 1.15881 -3.04691 -3.10583 -1.01466 1.07455 1.08261 -3.10940 -1.02019 -1.01915 1.07203 -3.12195 -3.12695 -1.03736 1.05566 1.07935 -3.11425 -1.02123 -1.04811 1.04148 3.13449 -0.00002 -0.00010 -0.00013 -0.00001 -0.00013 0.00000 0.00005 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00005 0.00004 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00009 0.00001 -0.00004 -0.00001 0.00001 0.00006 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00003 -0.00004 0.00001 0.00003 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00017 -0.00006 -0.00038 0.00018 -0.00037 -0.00014 0.00003 0.00003 0.00010 0.00005 0.00000 0.00002 0.00011 0.00012 0.00015 0.00013 0.00013 0.00006 0.00005 0.00003 0.00002 0.00006 0.00004 0.00003 0.00012 0.00021 0.00006 0.00000 0.00001 -0.00004 0.00002 -0.00005 0.00008 0.00020 0.00017 -0.00016 -0.00027 0.00001 -0.00005 -0.00014 -0.00003 0.00007 0.00001 0.00015 0.00008 0.00011 0.00012 -0.00007 0.00003 -0.00026 0.00010 0.00016 0.00017 -0.00012 -0.00004 -0.00025 -0.00008 -0.00007 0.00001 0.00005 0.00005 0.00004 -0.00008 -0.00004 0.00005 0.00003 0.00004 0.00000 -0.00014 -0.00014 -0.00020 -0.00013 -0.00011 -0.00029 0.00008 0.00007 0.00014 0.00099 0.00099 0.00088 -0.00108 -0.00128 -0.00098 -0.00103 -0.00124 -0.00093 -0.00106 -0.00126 -0.00096 -0.00011 -0.00015 -0.00007 0.00003 -0.00001 0.00007 -0.00043 -0.00048 -0.00040 0.00052 0.00048 0.00050 0.00037 0.00034 0.00036 0.00073 0.00070 0.00072 0.00028 0.00024 0.00025 0.00009 0.00005 0.00006 0.00052 0.00048 0.00049 -0.00018 -0.00015 -0.00017 -0.00015 -0.00020 0.00011 0.00010 0.00004 0.00002 -0.00008 -0.00003 -0.00004 -0.00002 0.00006 0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00005 -0.00025 -0.00007 -0.00026 -0.00004 -0.00002 0.00030 0.00002 0.00000 0.00002 -0.00001 -0.00021 0.00001 -0.00005 0.00021 0.00007 -0.00006 -0.00015 -0.00001 0.00012 0.00004 -0.00002 0.00006 0.00009 0.00004 0.00003 -0.00019 0.00000 0.00008 0.00001 0.00007 -0.00001 -0.00016 -0.00002 -0.00006 -0.00009 0.00000 0.00003 0.00015 -0.00003 -0.00005 -0.00008 -0.00003 0.00003 0.00015 -0.00116 -0.00099 -0.00103 0.00024 0.00031 0.00017 0.00015 0.00018 -0.00001 0.00167 0.00181 0.00167 0.00069 0.00068 0.00043 0.00055 0.00054 0.00029 0.00074 0.00073 0.00048 -0.00042 -0.00043 -0.00052 -0.00040 -0.00040 -0.00049 -0.00028 -0.00029 -0.00038 0.00048 0.00043 0.00052 0.00040 0.00035 0.00043 0.00060 0.00054 0.00063 0.00060 0.00051 0.00062 0.00045 0.00037 0.00048 0.00061 0.00053 0.00063 -0.00035 -0.00021 -0.00055 0.00002 -0.00057 -0.00003 0.00013 0.00006 0.00012 -0.00002 -0.00002 -0.00002 0.00009 0.00019 0.00018 0.00012 0.00014 0.00006 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00002 -0.00013 0.00014 -0.00020 -0.00005 0.00000 0.00027 0.00004 -0.00005 0.00010 0.00019 -0.00004 -0.00015 -0.00031 0.00022 0.00001 -0.00020 -0.00018 0.00006 0.00014 0.00018 0.00006 0.00017 0.00022 -0.00004 0.00006 -0.00046 0.00010 0.00025 0.00018 -0.00004 -0.00005 -0.00041 -0.00010 -0.00012 -0.00008 0.00004 0.00008 0.00019 -0.00011 -0.00009 -0.00003 0.00000 0.00008 0.00015 -0.00130 -0.00114 -0.00123 0.00012 0.00020 -0.00011 0.00024 0.00025 0.00013 0.00266 0.00280 0.00256 -0.00039 -0.00060 -0.00055 -0.00048 -0.00069 -0.00064 -0.00032 -0.00053 -0.00048 -0.00053 -0.00058 -0.00059 -0.00036 -0.00041 -0.00043 -0.00072 -0.00077 -0.00078 0.00100 0.00091 0.00102 0.00077 0.00068 0.00079 0.00133 0.00124 0.00135 0.00088 0.00075 0.00087 0.00054 0.00042 0.00053 0.00113 0.00101 0.00113 3.85589 2.76605 2.78622 2.69448 2.80144 2.91648 2.13045 2.89290 2.08471 2.08334 2.09552 2.08033 2.88818 2.10548 2.09836 2.88490 2.10356 2.08798 2.08883 2.08499 2.08555 2.08894 2.08512 2.08589 1.99813 1.99112 1.89203 2.00180 1.87713 1.90019 1.93266 1.86004 1.93425 1.91152 1.78808 1.97302 1.90126 1.94720 1.93599 1.91440 1.92434 1.89089 1.90919 1.88809 1.87128 1.91677 1.91609 1.93984 1.92744 1.89251 1.86581 1.90183 1.90041 1.94655 1.95288 1.89526 1.92769 1.92071 1.93317 1.89422 1.89713 1.88999 1.92404 1.92313 1.93685 1.89353 1.89538 1.88990 2.96261 -1.19326 0.87217 -2.92515 -0.81552 1.26376 -1.06625 3.02855 0.98907 -3.05205 -0.94607 1.11838 -0.89440 -3.04796 1.06005 1.22847 -0.92509 -3.10026 -2.96944 1.16018 -1.01499 1.03707 3.12521 -1.08052 -3.08005 -0.99191 1.08555 -0.93010 1.15804 -3.04769 -3.10483 -1.01375 1.07557 1.08338 -3.10871 -1.01940 -1.01781 1.07327 -3.12060 -3.12607 -1.03661 1.05653 1.07989 -3.11383 -1.02070 -1.04698 1.04248 3.13562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000028 0.007478 0.001678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.785694e-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 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 4 7 4 8 5 11 6 12 13 14 15 9 16 17 10 18 19 20 21 22 23 24 25 2.0406 1.4638 1.4747 1.4258 1.4828 1.5433 1.1273 1.5308 1.1031 1.1025 1.1089 1.1009 1.5283 1.1141 1.1103 1.5266 1.1131 1.1049 1.1054 1.1033 1.1036 1.1054 1.1034 1.1038 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 4 4 2 2 2 3 3 5 1 1 1 4 4 6 5 5 5 13 13 14 2 2 2 9 9 16 3 3 3 10 10 18 7 7 7 20 20 21 8 8 8 23 23 24 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 7 7 7 4 4 4 8 8 8 4 4 4 2 2 2 3 3 3 11 11 11 1 1 1 4 4 4 12 12 12 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 4 4 7 7 7 4 4 4 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 5 11 9 16 17 2 5 11 10 18 19 1 6 12 1 6 12 1 6 12 13 14 15 13 14 15 13 14 15 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 169.8195 -68.3035 50.0424 -167.6052 -46.7374 72.4146 -61.1053 173.5085 56.662 -175.0218 -54.3663 63.932 -51.223 -174.6007 60.7682 70.4137 -52.9641 -177.5952 -170.1182 66.5041 -58.127 59.45 179.0949 -61.8752 -176.4533 -56.8084 62.2216 -53.2501 66.3948 -174.5752 -177.9512 -58.1356 61.5672 62.029 -178.1554 -58.4526 -58.3928 61.4228 -178.8744 -179.161 -59.4363 60.4848 61.8421 -178.4332 -58.5121 -60.0526 59.6722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.9776999999999 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21210 0.77074 1.36276 1.34900 0.94849 0.53824 0.52260 0.17978 0.04151 0.04013 0.02427 1.13229 0.85942 0.93926 0.90087 0.98591 1.21375 1.25332 0.14753 0.39381 0.39981 1.13232 0.85938 0.94233 0.90593 1.03723 1.10246 1.30365 0.24103 0.28362 0.43277 1.17449 0.81400 0.75859 0.47566 0.74422 0.84962 0.90942 -0.03690 0.01947 0.14930 1.17444 0.81398 0.72300 0.76972 0.94889 0.89097 0.73589 0.24639 0.12675 0.10497 1.17421 0.81431 0.72553 0.67976 0.91913 0.89477 0.91467 0.18884 0.16472 0.19247 1.17431 0.81426 0.74772 0.56810 0.75001 0.95763 0.92129 0.01761 0.13121 0.14255 1.17432 0.81423 0.74784 0.57025 0.90642 0.76803 0.95117 0.06270 0.07713 0.14376 1.17419 0.81432 0.72734 0.67628 0.90707 0.90362 0.92483 0.17684 0.17899 0.21094 1.17419 0.81432 0.72760 0.67363 0.87804 0.92937 0.92809 0.14111 0.20843 0.22118 0.52233 0.29669 0.51833 0.18980 0.51205 0.24717 0.51336 0.27575 0.50827 0.21531 0.52291 0.28672 0.52540 0.26874 0.52399 0.29727 0.51868 0.25151 0.51279 0.28086 0.51139 0.24517 0.51304 0.26144 0.51286 0.27963 0.51180 0.24974 0.51320 0.26529 -0.8076 -0.9204 3.6207 3.8222 -66.6622 -71.1040 -72.1290 -1.5137 -1.4928 3.0354 3.3029 -1.1389 -2.1640 -1.5137 -1.4928 3.0354 10.0089 -51.7433 38.1229 10.8263 -26.8204 16.2129 6.1302 -17.5995 20.3367 -1.0608 -1440.9643 -1166.3565 -412.1414 30.1203 -32.6881 23.5548 87.4544 -20.7449 63.3899 -433.1173 -323.1057 -273.5098 27.0489 -12.2350 9.6991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.9776999999999 AuxInfo=1/0/N:9,10,6,7,8,5,4,1,2,3/E:(1,2)(4,5)(9,10)/rA:25BrOOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s5;s2;s3;s7;s8;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.244258 0.000000 3.344143 2.344067 0.000000 2.963911 1.463840 1.425844 0.000000 2.040634 2.532319 2.416088 1.543346 0.000000 2.931597 3.881974 2.879985 2.564315 1.530822 0.000000 3.935692 1.474690 3.685618 2.471312 3.126396 4.546094 0.000000 4.705664 2.856655 1.482758 2.440588 3.780665 4.234746 4.150192 0.000000 4.977745 2.417514 4.723463 3.758290 4.550776 6.007250 1.528312 4.863888 0.000000 5.468854 4.250763 2.417600 3.729277 4.812655 4.938395 5.622665 1.526563 6.281380 0.000000 3.946568 2.099757 2.107567 1.127317 2.155326 2.830420 2.633725 2.697992 3.961703 4.053410 0.000000 2.520272 2.796144 3.362066 2.169021 1.103120 2.191129 2.827090 4.591853 4.298275 5.768117 2.451145 0.000000 3.088403 4.705371 3.914920 3.520170 2.182722 1.102470 5.204671 5.311711 6.671829 5.962010 3.800397 2.505340 0.000000 3.936189 4.186906 3.179052 2.788963 2.171978 1.108914 4.714590 4.292853 6.210211 5.051206 2.597924 2.572981 1.792860 0.000000 3.101737 4.169372 2.579184 2.837097 2.173214 1.100872 5.116504 3.895562 6.482907 4.281503 3.262203 3.098253 1.798014 1.789677 0.000000 4.642685 2.128284 3.921534 2.647033 3.369928 4.574606 1.114073 4.262771 2.192123 5.782281 2.314016 2.965665 5.268901 4.477215 5.235484 0.000000 3.472559 2.124911 4.141935 2.839494 2.911127 4.367581 1.110310 4.902642 2.180188 6.310242 3.129069 2.336947 4.810919 4.664890 5.064542 1.804784 0.000000 5.359287 3.196192 2.123586 2.662928 4.051929 4.394146 4.219174 1.113083 4.990891 2.194673 2.430000 4.714055 5.495624 4.168812 4.210939 4.038183 5.048899 0.000000 4.830230 2.536597 2.116436 2.730721 4.161966 4.929552 3.789434 1.104880 4.181583 2.192958 3.101640 4.856914 5.967656 5.080202 4.691352 4.060493 4.642757 1.801328 0.000000 5.703431 3.391160 5.706641 4.615552 5.242997 6.687455 2.176760 5.883366 1.105358 7.333251 4.681740 4.783674 7.259490 6.830283 7.282385 2.551278 2.515095 5.905635 5.239104 0.000000 4.714195 2.647079 4.883687 4.080949 4.752043 6.259641 2.170160 5.099380 1.103331 6.389232 4.548629 4.604138 6.871646 6.638889 6.639669 3.104204 2.527591 5.448238 4.325993 1.792831 0.000000 5.653831 2.686225 4.746666 3.987373 5.072380 6.436034 2.179414 4.544389 1.103637 5.926473 4.067174 4.967691 7.224322 6.538849 6.808098 2.532207 3.101231 4.582153 3.753139 1.794931 1.788614 0.000000 6.489334 4.931315 3.392161 4.585195 5.799680 5.971154 6.227089 2.172597 6.705962 1.105405 4.778499 6.698170 7.016380 5.989674 5.350780 6.328247 7.029020 2.550570 2.540178 7.742907 6.844932 6.182646 0.000000 5.166202 4.413312 2.656912 4.025947 4.937333 5.131506 5.867001 2.170411 6.452976 1.103391 4.606192 5.950108 6.066849 5.465557 4.377586 6.217632 6.455802 3.106724 2.535947 7.542821 6.372261 6.187476 1.792507 0.000000 5.677617 4.831350 2.677561 3.995154 4.863070 4.642061 6.162587 2.180631 7.009324 1.103817 4.199619 5.851795 5.625493 4.654400 3.881294 6.213863 6.765016 2.539559 3.110084 8.025574 7.184787 6.724890 1.793992 1.788773 0.000000 0.8215505 0.6472209 0.4471268 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= 130 130 130 130 130 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4005 NPrTT= 19350 LenC2= 3865 LenP2D= 13175. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 4.16D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 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= 130 130 130 130 130 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -438.742521151664 -438.811020834195 -0.068499682531 -438.971998317556 -0.160977483361 -438.976289147326 -0.004290829770 -438.979182780509 -0.002893633184 -438.979260936875 -0.000078156366 -438.979265372944 -0.000004436069 -438.979265953177 -0.000000580233 -438.979265978812 -0.000000025635 -438.979265985120 -0.000000006308 -438.979265985349 -0.000000000230 -438.979265985361 -0.000000000012 -438.979265985363 -0.000000000002 -438.979265985 13 4.285674884817e+02 -2.142325406857e+03 7.133156240401e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602554. IVT= 71655 IEndB= 71655 NGot= 939524096 MDV= 902071461 LenX= 902071461 LenY= 902053859 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.17743840e-01 -3.62117169e-01 1.42450468e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005299784 0.002984777 -0.020689632 0.017242556 -0.015447766 -0.018550721 -0.018253509 0.024350270 -0.008076506 0.003654473 0.017739997 -0.005943762 0.017506140 0.010556447 0.012496472 0.006135112 0.004932108 -0.000124266 -0.022560612 -0.008070175 0.001955961 0.012211485 -0.024585166 -0.001983777 0.003202531 -0.009202815 -0.003755877 0.003696270 0.006982138 -0.002531661 -0.002381325 -0.000890860 0.016897143 -0.006139685 -0.005624825 0.001922952 -0.003369850 0.004217589 -0.000568893 0.000745907 -0.002077589 0.008763781 0.003304845 -0.003083249 -0.002091708 -0.000970478 0.000720571 0.012838820 -0.001937332 0.012241453 0.000224138 -0.000909401 -0.003990286 0.012178650 -0.006152682 -0.005552252 -0.000855646 -0.006234354 0.000758185 0.002758805 -0.000652307 0.002569898 -0.005265259 0.001110132 -0.006334209 0.001755301 0.002371983 -0.006360889 0.001265490 -0.001029430 -0.000372572 -0.006071507 0.004709314 0.003539220 0.003451700 0.024585166 0.009065114 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -438.991962389874 -438.991978618642 -0.000016228768 -438.991978573668 0.000000044974 -438.991978720163 -0.000000146494 -438.991978728258 -0.000000008095 -438.991978729133 -0.000000000875 -438.991978729186 -0.000000000053 -438.991978729187 -0.000000000001 -438.991978729 8 4.279394631111e+02 -2.123143226320e+03 7.042182018954e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602554. IVT= 71655 IEndB= 71655 NGot= 939524096 MDV= 902071461 LenX= 902071461 LenY= 902053859 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= 8646 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 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 -18.769450 -18.765937 -10.007886 -9.960399 -9.950290 -9.942234 -9.897514 -9.889576 -9.885036 -0.971117 -0.913766 -0.754951 -0.699763 -0.680790 -0.670701 -0.608834 -0.561555 -0.552141 -0.518622 -0.463228 -0.460703 -0.426990 -0.415053 -0.406112 -0.383510 -0.368824 -0.355889 -0.346871 -0.339212 -0.335488 -0.325261 -0.318605 -0.313684 -0.305557 -0.277286 -0.272584 -0.231194 -0.227453 -0.217368 -0.212701 -0.047003 0.037223 0.045450 0.060169 0.066231 0.071800 0.096198 0.097229 0.103357 0.113095 0.123025 0.133518 0.134334 0.142019 0.161363 0.166729 0.173579 0.178493 0.179557 0.182774 0.185233 0.187193 0.188954 0.196095 0.204502 0.211028 0.223483 0.254679 0.260784 0.276382 0.283664 0.290400 0.296496 0.303384 0.309192 0.331646 0.333359 0.346048 0.357476 0.381725 0.393303 0.405065 0.426583 0.438589 0.453561 0.466400 0.478153 0.489875 0.503325 0.519297 0.555140 0.700450 0.773381 0.806345 0.836480 0.855721 0.869592 0.891228 0.922374 0.934066 0.944644 0.976597 0.989521 1.009296 1.050619 1.068476 1.076212 1.082022 1.088151 1.092749 1.098796 1.108648 1.136772 1.183458 1.212109 1.235638 1.259172 1.268825 1.298846 1.698415 1.782528 6.682590 22.421459 22.504750 22.524600 22.574216 22.621441 22.631089 22.637338 41.530097 41.561562 29.116867 29.117027 15.961044 15.958884 15.960096 15.959833 15.956520 15.956615 15.956615 2.370576 2.620071 1.114251 1.305420 1.451444 1.201843 1.611851 1.465833 1.492736 1.441067 1.463483 1.282383 1.234264 1.024175 1.003066 1.058519 1.266527 1.293399 1.244045 1.172916 1.212260 1.312410 1.155636 1.087654 1.098076 2.041616 2.081888 1.107392 0.802342 1.857550 2.151536 1.338105 0.605287 0.741124 0.894226 1.385315 1.582888 1.245804 1.330019 1.348550 1.235722 1.160952 1.162441 1.157149 1.190451 1.054996 1.198918 1.049201 1.101047 1.029023 1.132314 1.292931 1.221453 1.167106 1.250835 1.600910 1.583306 2.000457 1.369129 1.387667 1.405379 1.497651 1.433626 1.381937 1.258655 1.291437 1.831120 1.360715 1.748323 1.998100 2.086383 2.271462 2.224924 1.511926 1.825162 1.928754 2.104646 2.047864 1.247609 1.419344 1.827322 1.680266 2.301790 2.607670 2.645017 2.755004 2.923887 2.873545 2.971996 2.789395 2.926539 3.065816 2.962613 2.920880 2.736681 2.688764 2.581082 2.625065 2.598753 2.604351 2.619142 2.668837 2.667437 2.675083 2.726832 2.742111 2.973405 2.792502 2.667576 2.803062 5.272959 5.249523 3.182362 57.400271 57.404037 57.409298 57.396909 57.381578 57.382405 57.376549 105.844888 105.846604 4.279394631111D+02 PT908S 2017-07-30T08:04:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br O O C C C C C C C H H H H H H H H H H H H H H H 0.010383 -0.225985 -0.240726 0.142121 -0.534992 -0.668382 -0.224705 -0.215822 -0.694430 -0.695966 0.180976 0.291870 0.240777 0.210894 0.276427 0.190377 0.205858 0.178739 0.229812 0.206347 0.243437 0.225528 0.207506 0.238455 0.221501 0.00000 -9.94223 -9.89751 -9.88958 -9.88504 -0.97112 -0.91377 -0.75495 -0.69976 -0.68079 -0.67070 -0.60883 -0.56156 -0.55214 -0.51862 -0.46323 -0.46070 -0.42699 -0.41505 -0.40611 -0.38351 -0.36882 -0.35589 -0.34687 -0.33921 -0.33549 -0.32526 -0.31861 -0.31368 -0.30556 -0.27729 -0.27258 -0.23119 -0.22745 -0.21737 -0.21270 -0.04700 0.03722 0.04545 0.06017 0.06623 0.07180 0.09620 0.09723 0.10336 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21346 0.76917 1.35087 1.33539 0.96272 0.54718 0.52978 0.21581 0.04153 0.04147 0.02386 1.13241 0.85932 0.94566 0.91930 0.98649 1.20954 1.21211 0.18583 0.40546 0.39654 1.13237 0.85935 0.94436 0.91641 1.05149 1.07605 1.29273 0.25798 0.29395 0.43500 1.17456 0.81403 0.75820 0.48902 0.73227 0.85534 0.89067 -0.02621 0.01920 0.14163 1.17454 0.81397 0.72690 0.76832 0.93731 0.87765 0.71537 0.21618 0.10024 0.14060 1.17424 0.81434 0.72611 0.68896 0.90282 0.90157 0.90933 0.17043 0.17579 0.18410 1.17443 0.81426 0.74706 0.59687 0.73964 0.93740 0.90150 0.04189 0.13083 0.14082 1.17444 0.81422 0.74848 0.59643 0.89616 0.73459 0.94411 0.06474 0.08195 0.15232 1.17423 0.81435 0.72688 0.68365 0.90888 0.88300 0.92422 0.18721 0.15771 0.21775 1.17422 0.81435 0.72681 0.68233 0.86690 0.92325 0.92749 0.13321 0.20644 0.22651 0.51091 0.32568 0.51387 0.20909 0.50873 0.25312 0.50708 0.28622 0.50499 0.21949 0.51505 0.30206 0.51598 0.27361 0.51578 0.30513 0.51322 0.25173 0.50810 0.28762 0.50778 0.25022 0.50921 0.26779 0.50814 0.28762 0.50798 0.25286 0.50930 0.26906 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br O O C C C C C C C H H H H H H H H H H H H H H H -0.031230 -0.252654 -0.259701 0.151285 -0.471077 -0.647683 -0.224688 -0.207440 -0.677882 -0.681504 0.163411 0.277035 0.238145 0.206700 0.275517 0.182892 0.210416 0.179087 0.235046 0.204279 0.242000 0.223006 0.204241 0.239161 0.221641 0.00000 -2.09918457e-01 -5.78140181e-01 1.55089813e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5336 -1.4695 3.9420 4.2407 -66.3397 -71.0639 -72.6509 -0.6537 -1.7127 3.8940 3.6784 -1.0457 -2.6327 -0.6537 -1.7127 3.8940 15.8489 -71.8684 42.0361 13.7418 -33.4655 17.0059 7.9493 -23.2078 23.6582 -0.9347 -1423.9300 -1344.5567 -416.7495 20.4753 -43.9849 14.7911 111.7420 -30.5920 81.1508 -459.8373 -319.6859 -301.7833 33.7809 -16.0712 4.0182 0 -438.9919787 8.313E-9 4.316E-5 2.7348229,-0.7774633,-1.9573597,-0.4860389,-1.2733344,2.8950606 C01 [X(C7H15Br1O2)] -0.2099185 -0.5781402 1.5508981 @ -0.000015519 0.000001572 0.000026475 -0.000034060 0.000005425 0.000049480 0.000009579 -0.000172317 -0.000014321 -0.000021053 0.000008743 -0.000048546 0.000029694 0.000032699 -0.000009956 0.000052499 0.000049717 0.000007474 0.000158049 -0.000024674 -0.000099761 -0.000029371 0.000163555 -0.000042334 0.000000924 -0.000059430 -0.000041611 0.000056243 0.000048816 -0.000017248 -0.000016282 0.000002612 0.000047952 -0.000047722 -0.000032192 -0.000002779 -0.000013591 -0.000018191 0.000003598 -0.000024891 -0.000010323 -0.000009829 -0.000029220 -0.000027219 -0.000007091 -0.000007329 0.000009179 0.000050882 -0.000020227 0.000041165 0.000034685 -0.000020035 -0.000022175 0.000016602 -0.000001525 -0.000015071 0.000009355 0.000003162 0.000004017 0.000006053 0.000002345 0.000015904 0.000015806 0.000005733 0.000020315 0.000024242 -0.000002843 -0.000007425 -0.000006747 -0.000016877 -0.000004000 0.000000206 -0.000017682 -0.000010705 0.000007412 195.9776999999999 AuxInfo=1/0/N:9,10,6,7,8,5,4,1,2,3/E:(1,2)(4,5)(9,10)/rA:25BrOOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s5;s2;s3;s7;s8;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000103001 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H15BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.9776999999999 0 1 AuxInfo=1/0/N:9,10,6,7,8,5,4,1,2,3/E:(1,2)(4,5)(9,10)/rA:25BrOOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s5;s2;s3;s7;s8;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6552.inp" -scrdir="/scratch/" chk=000103001-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 000103001 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 79 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000302 0.000069 0.047621 0.014880 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.259972e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 551.9935718448 131 295 131 40 40 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.9776999999999 AuxInfo=1/0/N:9,10,6,7,8,5,4,1,2,3/E:(1,2)(4,5)(9,10)/rA:25BrOOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s5;s2;s3;s7;s8;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.244258 0.000000 3.344144 2.344067 0.000000 2.963912 1.463839 1.425845 0.000000 2.040635 2.532319 2.416089 1.543346 0.000000 2.931597 3.881974 2.879985 2.564315 1.530822 0.000000 3.935692 1.474690 3.685618 2.471312 3.126396 4.546094 0.000000 4.705664 2.856655 1.482758 2.440587 3.780664 4.234746 4.150191 0.000000 4.977746 2.417515 4.723463 3.758290 4.550776 6.007250 1.528312 4.863888 0.000000 5.468854 4.250762 2.417600 3.729278 4.812655 4.938395 5.622664 1.526563 6.281380 0.000000 3.946569 2.099757 2.107568 1.127316 2.155326 2.830420 2.633725 2.697992 3.961704 4.053410 0.000000 2.520273 2.796144 3.362067 2.169021 1.103120 2.191129 2.827090 4.591854 4.298275 5.768118 2.451145 0.000000 3.088403 4.705371 3.914920 3.520171 2.182722 1.102471 5.204671 5.311711 6.671829 5.962010 3.800396 2.505340 0.000000 3.936189 4.186905 3.179052 2.788963 2.171977 1.108914 4.714589 4.292852 6.210211 5.051206 2.597923 2.572981 1.792859 0.000000 3.101737 4.169372 2.579185 2.837098 2.173214 1.100872 5.116504 3.895562 6.482908 4.281504 3.262203 3.098254 1.798014 1.789677 0.000000 4.642686 2.128285 3.921534 2.647032 3.369928 4.574606 1.114073 4.262770 2.192123 5.782281 2.314016 2.965665 5.268901 4.477215 5.235484 0.000000 3.472561 2.124911 4.141935 2.839494 2.911128 4.367582 1.110310 4.902642 2.180188 6.310242 3.129069 2.336947 4.810920 4.664890 5.064543 1.804783 0.000000 5.359287 3.196192 2.123586 2.662928 4.051930 4.394146 4.219174 1.113083 4.990891 2.194673 2.430001 4.714055 5.495624 4.168812 4.210939 4.038183 5.048899 0.000000 4.830230 2.536596 2.116436 2.730721 4.161965 4.929552 3.789433 1.104880 4.181583 2.192958 3.101640 4.856914 5.967656 5.080202 4.691352 4.060492 4.642757 1.801329 0.000000 5.703431 3.391160 5.706641 4.615552 5.242997 6.687455 2.176760 5.883366 1.105358 7.333251 4.681740 4.783675 7.259490 6.830282 7.282385 2.551278 2.515095 5.905634 5.239103 0.000000 4.714195 2.647079 4.883687 4.080948 4.752043 6.259641 2.170160 5.099380 1.103331 6.389232 4.548629 4.604138 6.871645 6.638889 6.639670 3.104203 2.527591 5.448238 4.325993 1.792831 0.000000 5.653831 2.686225 4.746666 3.987372 5.072380 6.436034 2.179415 4.544388 1.103638 5.926473 4.067175 4.967691 7.224322 6.538849 6.808099 2.532207 3.101231 4.582153 3.753138 1.794931 1.788614 0.000000 6.489335 4.931315 3.392162 4.585196 5.799681 5.971154 6.227089 2.172598 6.705963 1.105405 4.778500 6.698171 7.016380 5.989674 5.350781 6.328248 7.029021 2.550570 2.540178 7.742907 6.844933 6.182646 0.000000 5.166202 4.413312 2.656912 4.025948 4.937333 5.131506 5.867001 2.170412 6.452977 1.103392 4.606192 5.950109 6.066849 5.465558 4.377587 6.217633 6.455803 3.106725 2.535947 7.542821 6.372262 6.187477 1.792508 0.000000 5.677617 4.831350 2.677561 3.995154 4.863070 4.642061 6.162586 2.180631 7.009324 1.103817 4.199619 5.851796 5.625493 4.654399 3.881295 6.213863 6.765016 2.539559 3.110084 8.025573 7.184787 6.724889 1.793992 1.788774 0.000000 C7H15BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.9776999999999 AuxInfo=1/0/N:9,10,6,7,8,5,4,1,2,3/E:(1,2)(4,5)(9,10)/rA:25BrOOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s2s3;s1s4;s5;s2;s3;s7;s8;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8215505 0.6472209 0.4471268 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= 4005 NPrTT= 19350 LenC2= 3865 LenP2D= 13175. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 4.16D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 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= 130 130 130 130 130 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -438.768911564545 -438.827542173215 -0.058630608671 -438.982237694523 -0.154695521308 -438.988235494604 -0.005997800080 -438.991902951204 -0.003667456600 -438.992019917068 -0.000116965864 -438.992024992692 -0.000005075624 -438.992026054632 -0.000001061940 -438.992026085312 -0.000000030679 -438.992026091042 -0.000000005730 -438.992026091379 -0.000000000336 -438.992026091389 -0.000000000011 -438.992026091407 -0.000000000017 -438.992026091 13 4.279393510311e+02 -2.123143351875e+03 7.042184029082e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=38602774. IVT= 71875 IEndB= 71875 NGot= 939524096 MDV= 902071241 LenX= 902071241 LenY= 902053639 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523711 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=38538314. 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 4.67D-15 1.28D-09 XBig12= 9.83D+01 3.80D+00. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.67D-15 1.28D-09 XBig12= 1.38D+01 5.17D-01. 75 vectors produced by pass 2 Test12= 4.67D-15 1.28D-09 XBig12= 7.13D-02 3.81D-02. 75 vectors produced by pass 3 Test12= 4.67D-15 1.28D-09 XBig12= 1.66D-05 3.51D-04. 32 vectors produced by pass 4 Test12= 4.67D-15 1.28D-09 XBig12= 6.46D-10 2.18D-06. 3 vectors produced by pass 5 Test12= 4.67D-15 1.28D-09 XBig12= 2.23D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 337 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.114 1.840 102.120 -7.743 -1.232 96.153 151.296 0.946 139.659 -24.611 1.926 166.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT823S 2017-07-30T08:08:27.000+02:00 -18.76945 -18.76593 -10.00789 -9.96041 -9.95029 -9.94223 -9.89751 -9.88957 -9.88503 -0.97111 -0.91376 -0.75495 -0.69976 -0.68079 -0.67070 -0.60883 -0.56155 -0.55214 -0.51862 -0.46323 -0.46070 -0.42699 -0.41505 -0.40611 -0.38351 -0.36882 -0.35588 -0.34687 -0.33921 -0.33548 -0.32526 -0.31860 -0.31368 -0.30556 -0.27728 -0.27258 -0.23120 -0.22746 -0.21737 -0.21269 -0.04701 0.03719 0.04547 0.06016 0.06622 0.07180 0.09619 0.09724 0.10336 0.11310 0.12302 0.13352 0.13433 0.14202 0.16136 0.16673 0.17358 0.17849 0.17957 0.18277 0.18524 0.18719 0.18896 0.19610 0.20450 0.21103 0.22348 0.25470 0.26080 0.27639 0.28367 0.29040 0.29650 0.30342 0.30922 0.33162 0.33335 0.34605 0.35747 0.38172 0.39331 0.40507 0.42657 0.43859 0.45359 0.46637 0.47816 0.48993 0.50334 0.51929 0.55509 0.70044 0.77338 0.80636 0.83648 0.85573 0.86959 0.89123 0.92238 0.93409 0.94465 0.97659 0.98952 1.00930 1.05063 1.06848 1.07621 1.08203 1.08816 1.09275 1.09880 1.10866 1.13678 1.18346 1.21211 1.23563 1.25917 1.26882 1.29885 1.69843 1.78250 6.68252 22.42146 22.50476 22.52460 22.57421 22.62145 22.63110 22.63733 41.53010 41.56157 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br O O C C C C C C C H H H H H H H H H H H H H H H -0.031052 -0.252557 -0.259687 0.151109 -0.471466 -0.647725 -0.224750 -0.207214 -0.677799 -0.681486 0.163462 0.277134 0.238153 0.206712 0.275538 0.182910 0.210447 0.179056 0.234983 0.204263 0.241981 0.222975 0.204224 0.239158 0.221632 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br O O C C C C C C C -0.031052 -0.252557 -0.259687 0.314571 -0.194332 0.072677 0.168607 0.206825 -0.008580 -0.016473 0.00000 -8.10918584e-01 5.88480489e-01 1.33368324e+00 1.04113764e+02 1.83978893e+00 1.02119849e+02 -7.74257153e+00 -1.23173176e+00 9.61530888e+01 -8.8181 -0.0005 0.0004 0.0006 7.9701 14.1079 35.9911 56.4212 59.4057 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6084 56.2965 58.9658 64.7158 83.3627 131.7812 169.5985 187.8479 241.7285 244.9931 247.3804 257.0555 268.7081 325.9407 355.7356 498.4271 522.1626 530.2296 630.1326 811.2151 818.4436 845.6046 856.6758 902.2390 965.7183 984.5428 1019.2731 1039.9802 1061.0422 1088.6891 1111.1095 1115.0628 1133.6137 1137.3908 1158.6984 1212.9229 1246.7755 1259.2801 1291.3910 1306.6421 1327.3891 1367.5771 1377.9398 1391.7363 1395.2547 1399.6582 1459.3131 1460.0968 1460.7721 1472.3997 1477.3628 1480.6752 1489.7678 1492.7251 2789.9621 2920.8491 2938.2541 2979.6692 2983.8579 2994.0651 2994.8339 3045.3138 3062.8636 3080.6036 3091.4219 3092.4716 3102.8467 3103.5327 3127.1149 4.5105 1.7541 2.6314 3.0132 2.6015 3.2429 4.5871 2.5580 1.2704 1.1447 1.3638 2.4874 3.3150 3.3850 3.2917 4.4348 4.0956 3.8941 3.8203 1.1048 1.1151 2.7198 2.6203 2.5264 2.1757 2.5014 2.0920 3.3981 2.6493 2.6449 2.0670 2.1143 1.4809 1.4649 2.4005 1.2947 1.1555 1.1551 1.1947 1.2789 1.3584 1.3106 1.3023 1.2067 1.2622 1.3116 1.0407 1.0407 1.0407 1.0515 1.0525 1.0508 1.0756 1.0805 1.0787 1.0591 1.0665 1.0426 1.1015 1.0361 1.0358 1.0958 1.0861 1.0910 1.0988 1.0992 1.1012 1.1011 1.1010 0.0034 0.0033 0.0054 0.0074 0.0107 0.0332 0.0777 0.0532 0.0437 0.0405 0.0492 0.0968 0.1410 0.2119 0.2454 0.6491 0.6579 0.6450 0.8937 0.4284 0.4401 1.1458 1.1330 1.2117 1.1955 1.4286 1.2805 2.1654 1.7573 1.8470 1.5035 1.5489 1.1212 1.1166 1.8988 1.1223 1.0583 1.0792 1.1739 1.2865 1.4102 1.4442 1.4569 1.3770 1.4478 1.5139 1.3057 1.3071 1.3084 1.3432 1.3534 1.3573 1.4064 1.4185 4.9469 5.3234 5.4246 5.4537 5.7780 5.4723 5.4738 5.9873 6.0029 6.1003 6.1872 6.1933 6.2463 6.2484 6.3435 0.8057 0.9737 1.0177 0.7658 4.2243 0.7213 2.5596 1.5387 1.0125 1.1086 1.2223 0.2411 3.5050 3.3769 5.4278 26.1595 3.3218 6.6132 0.8675 4.9043 4.0012 5.1975 1.9983 5.6597 120.6267 111.1789 7.4091 158.3351 122.4657 5.7909 1.1388 10.7673 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