Gaussian 09 GINC-KIMIK2021 CBGUSER 000146890 EM64L-G09RevD.01 20-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 278.01529999999985 0 1 AuxInfo=1/0/N:14,16,13,11,10,9,7,12,8,15,1,6,5,2,4,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:28BrOOOO1NC3C3CC3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3;;s2s7;s3s7;s7;s8;s1s10;s11s12;s2;s4s5s6;s4;s9;s9;s10;s11;s13;s14;s14;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28919.inp" -scrdir="/scratch/" chk=000146890.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 000146890 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 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 13 14 14 14 16 16 16 12 8 14 6 9 15 16 15 15 25 8 9 10 11 17 18 12 19 13 20 13 21 22 23 24 26 27 28 1.89 1.3625 1.4261 1.4062 1.421 1.366 1.4321 1.227 1.3682 1.0139 1.3911 1.5004 1.3913 1.3948 1.0981 1.0974 1.3948 1.0875 1.3948 1.0867 1.3949 1.0869 1.0934 1.0934 1.0945 1.0933 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 6 15 3 3 15 8 8 9 2 2 7 3 3 3 7 7 17 7 7 12 8 8 13 1 1 10 11 11 12 2 2 2 22 22 23 4 4 5 4 4 4 26 26 27 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 9 16 15 25 25 9 10 10 7 11 11 7 17 18 17 18 18 12 19 19 13 20 20 10 13 13 12 21 21 22 23 24 23 24 24 5 6 6 26 27 28 27 28 28 117.0273 108.4107 115.8379 115.7954 118.6762 125.2202 120.4482 120.529 119.0229 121.0171 119.2509 119.732 109.05 109.8165 110.2881 109.7294 110.9635 106.9718 119.731 120.0547 120.2142 120.0108 120.3946 119.5946 120.0153 119.9823 120.0024 119.9949 119.0814 120.9237 108.2304 111.801 109.8097 108.6277 108.6057 109.6934 124.6462 109.844 125.5097 108.0984 110.2243 110.2278 108.7351 108.7336 110.7535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 14 14 8 8 8 9 9 6 6 6 16 16 15 15 15 3 3 25 25 9 9 10 10 8 8 8 10 10 10 8 8 9 9 2 2 7 7 7 7 19 19 8 8 20 20 1 1 10 10 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 8 8 14 14 14 6 6 9 9 9 15 15 16 16 16 15 15 15 15 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 11 22 23 24 15 25 7 17 18 5 6 26 27 28 4 5 4 5 2 11 2 11 3 17 18 3 17 18 12 19 12 19 13 20 13 20 1 13 1 13 12 21 12 21 11 21 11 21 -89.9891 90.0698 168.1548 48.5545 -73.4412 150.0004 -23.9577 -179.9969 59.735 -57.9111 0.0016 179.8829 -179.9823 61.2984 -61.2629 -176.0453 3.8347 -2.5357 177.3443 0.0736 -179.9856 -179.9308 0.01 89.987 -149.6914 -31.6901 -90.0087 30.313 148.3142 -0.0095 -179.8521 179.9861 0.1436 179.928 -0.0001 -0.0139 -179.942 179.9919 0.0129 -0.1657 179.8553 0.0174 -179.9853 179.946 -0.0566 -179.9959 0.0068 -0.0169 179.9858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 168 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 28 28 28 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= 7140 NPrTT= 36135 LenC2= 6425 LenP2D= 21062. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 5.39D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00386 0.00728 0.00951 0.01147 0.01473 0.01547 0.02017 0.02121 0.02157 0.02158 0.02159 0.02162 0.02172 0.02176 0.02193 0.02493 0.02970 0.06717 0.06848 0.08103 0.10120 0.10276 0.10740 0.10776 0.11422 0.13826 0.14484 0.15164 0.15921 0.15997 0.16006 0.16030 0.16066 0.16090 0.16126 0.16400 0.18539 0.21512 0.21783 0.22388 0.23621 0.23658 0.24482 0.24776 0.24984 0.25075 0.25134 0.25774 0.26966 0.31551 0.33200 0.33968 0.34098 0.34303 0.34339 0.34396 0.34426 0.34487 0.34914 0.35126 0.35180 0.35400 0.36683 0.40016 0.40972 0.42480 0.44358 0.45209 0.45353 0.46570 0.46641 0.48166 0.48581 0.50478 0.52520 0.56516 0.90743 RFO step: Lambda=-3.83476605D-08. 1 2 3 0.00155863 0.00000175 0.00000000 0.00000129 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.71405 2.66283 2.81056 2.71742 2.87770 2.65601 2.79581 2.36982 2.61989 1.93286 2.69170 2.84220 2.67983 2.67240 2.08770 2.08403 2.65822 2.06874 2.66686 2.06787 2.66591 2.06668 2.07864 2.08505 2.09220 2.07690 2.08400 2.08480 2.01845 1.91281 2.00070 2.06222 1.99429 2.11246 2.11530 2.07427 2.09354 2.11541 2.06487 2.10028 1.85303 1.87392 1.88822 1.96036 1.95203 1.93144 2.09505 2.08706 2.10107 2.10501 2.07223 2.10585 2.08188 2.08195 2.11931 2.07235 2.10424 2.10659 1.83357 1.94072 1.91854 1.91150 1.92474 1.93248 2.18831 1.88419 2.21006 1.82662 1.92668 1.92697 1.93873 1.93677 1.90722 -1.44890 1.77022 -3.10329 1.11363 -1.03266 1.64861 -1.98224 3.08723 0.98703 -1.09807 -0.05335 3.05235 3.11785 1.03053 -1.08018 2.86896 -0.30909 0.25099 -2.92706 0.05495 3.11745 -3.07358 -0.01108 1.70409 -2.53590 -0.35186 -1.45071 0.59248 2.77653 0.00120 3.13997 -3.12750 0.01127 3.07537 -0.05111 0.01061 -3.11588 3.14140 0.00943 0.00266 -3.12932 -0.00010 -3.13799 3.12609 -0.01180 3.14125 -0.00405 -0.00996 3.12792 0.00000 -0.00003 0.00001 -0.00005 0.00001 -0.00001 0.00003 -0.00003 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00011 -0.00017 -0.00002 0.00024 -0.00020 0.00002 0.00010 -0.00020 -0.00005 -0.00002 -0.00006 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00023 -0.00005 0.00014 0.00023 0.00002 0.00039 0.00015 -0.00005 -0.00011 0.00019 -0.00020 0.00002 0.00021 -0.00012 -0.00016 -0.00011 0.00019 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00009 0.00006 -0.00005 0.00001 0.00004 -0.00006 0.00001 0.00005 0.00006 0.00014 0.00002 -0.00004 -0.00011 -0.00006 -0.00006 0.00019 -0.00013 0.00003 -0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00138 0.00130 0.00052 0.00046 0.00042 -0.00045 0.00093 0.00002 0.00011 0.00028 0.00034 0.00033 -0.00117 -0.00122 -0.00118 0.00070 0.00070 -0.00067 -0.00067 -0.00061 -0.00054 -0.00027 -0.00020 0.00012 0.00004 0.00009 -0.00022 -0.00030 -0.00025 0.00014 0.00005 0.00047 0.00039 0.00020 0.00008 0.00011 0.00000 -0.00004 0.00001 0.00005 0.00010 0.00005 -0.00001 0.00016 0.00010 -0.00006 0.00001 -0.00011 -0.00005 0.00000 -0.00002 0.00006 -0.00011 0.00005 0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00010 0.00006 0.00007 0.00001 0.00009 0.00000 -0.00009 0.00011 -0.00010 -0.00003 0.00004 -0.00004 0.00004 -0.00008 0.00003 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00006 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00011 -0.00004 -0.00004 0.00002 0.00007 0.00009 0.00002 -0.00007 0.00005 -0.00009 0.00000 -0.00004 0.00005 0.00001 0.00006 0.00120 0.00141 0.00046 0.00052 0.00046 -0.00052 -0.00023 -0.00030 -0.00021 -0.00022 -0.00012 -0.00009 -0.00101 -0.00102 -0.00107 0.00007 0.00010 -0.00026 -0.00023 0.00002 -0.00020 0.00020 -0.00002 0.00049 0.00042 0.00039 0.00031 0.00024 0.00021 -0.00005 0.00001 0.00012 0.00018 -0.00014 -0.00015 0.00007 0.00005 0.00012 0.00008 0.00006 0.00002 -0.00004 -0.00003 -0.00003 -0.00002 -0.00007 -0.00008 -0.00003 -0.00004 0.00006 -0.00013 -0.00010 -0.00013 0.00029 -0.00017 0.00006 0.00009 -0.00021 -0.00005 -0.00003 -0.00007 0.00006 0.00004 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00021 -0.00002 0.00004 0.00029 0.00010 0.00040 0.00024 -0.00005 -0.00020 0.00030 -0.00030 -0.00001 0.00025 -0.00016 -0.00012 -0.00019 0.00022 -0.00001 0.00004 -0.00001 -0.00003 0.00006 -0.00015 0.00009 -0.00004 0.00002 0.00002 -0.00006 0.00002 0.00005 -0.00005 0.00010 -0.00002 -0.00002 -0.00005 0.00004 -0.00003 0.00012 -0.00008 -0.00006 -0.00001 -0.00009 0.00009 0.00000 0.00006 0.00258 0.00272 0.00098 0.00098 0.00088 -0.00097 0.00070 -0.00028 -0.00010 0.00006 0.00021 0.00024 -0.00218 -0.00224 -0.00225 0.00077 0.00080 -0.00092 -0.00089 -0.00059 -0.00074 -0.00007 -0.00022 0.00061 0.00046 0.00048 0.00009 -0.00006 -0.00004 0.00009 0.00006 0.00060 0.00057 0.00006 -0.00007 0.00018 0.00005 0.00008 0.00009 0.00011 0.00012 0.00000 -0.00005 0.00013 0.00008 -0.00013 -0.00008 -0.00014 -0.00009 3.71411 2.66270 2.81045 2.71729 2.87800 2.65584 2.79587 2.36991 2.61967 1.93280 2.69167 2.84213 2.67988 2.67244 2.08770 2.08402 2.65819 2.06873 2.66685 2.06786 2.66590 2.06667 2.07866 2.08502 2.09220 2.07689 2.08397 2.08480 2.01867 1.91279 2.00074 2.06252 1.99439 2.11285 2.11554 2.07422 2.09335 2.11571 2.06457 2.10027 1.85328 1.87376 1.88810 1.96017 1.95225 1.93144 2.09509 2.08706 2.10103 2.10507 2.07207 2.10594 2.08184 2.08197 2.11933 2.07228 2.10426 2.10663 1.83353 1.94082 1.91852 1.91148 1.92469 1.93252 2.18827 1.88431 2.20998 1.82656 1.92667 1.92688 1.93882 1.93677 1.90728 -1.44632 1.77294 -3.10231 1.11460 -1.03178 1.64764 -1.98154 3.08695 0.98693 -1.09801 -0.05313 3.05260 3.11567 1.02829 -1.08243 2.86973 -0.30829 0.25007 -2.92796 0.05436 3.11671 -3.07365 -0.01130 1.70470 -2.53544 -0.35138 -1.45062 0.59242 2.77648 0.00129 3.14003 -3.12690 0.01184 3.07543 -0.05118 0.01078 -3.11583 3.14148 0.00952 0.00277 -3.12920 -0.00010 -3.13804 3.12622 -0.01172 3.14112 -0.00413 -0.01010 3.12784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.005576 0.001558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.227290e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 13 14 14 14 16 16 16 12 8 14 6 9 15 16 15 15 25 8 9 10 11 17 18 12 19 13 20 13 21 22 23 24 26 27 28 1.9654 1.4091 1.4873 1.438 1.5228 1.4055 1.4795 1.2541 1.3864 1.0228 1.4244 1.504 1.4181 1.4142 1.1048 1.1028 1.4067 1.0947 1.4112 1.0943 1.4107 1.0936 1.1 1.1034 1.1071 1.099 1.1028 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 6 15 3 3 15 8 8 9 2 2 7 3 3 3 7 7 17 7 7 12 8 8 13 1 1 10 11 11 12 2 2 2 22 22 23 4 4 5 4 4 4 26 26 27 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 14 9 16 15 25 25 9 10 10 7 11 11 7 17 18 17 18 18 12 19 19 13 20 20 10 13 13 12 21 21 22 23 24 23 24 24 5 6 6 26 27 28 27 28 28 115.6489 109.5961 114.6319 118.1567 114.2645 121.0348 121.1977 118.847 119.9511 121.204 118.3084 120.3373 106.1708 107.3676 108.187 112.3204 111.8428 110.6635 120.0376 119.5799 120.3823 120.6083 118.7298 120.6561 119.2829 119.2871 121.4278 118.7368 120.5643 120.6985 105.056 111.195 109.9244 109.5211 110.2795 110.7231 125.3807 107.9563 126.6274 104.6578 110.3906 110.4073 111.0809 110.9688 109.2757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 14 14 8 8 8 9 9 6 6 6 16 16 15 15 15 3 3 25 25 9 9 10 10 8 8 8 10 10 10 8 8 9 9 2 2 7 7 7 7 19 19 8 8 20 20 1 1 10 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 8 8 14 14 14 6 6 9 9 9 15 15 16 16 16 15 15 15 15 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 11 22 23 24 15 25 7 17 18 5 6 26 27 28 4 5 4 5 2 11 2 11 3 17 18 3 17 18 12 19 12 19 13 20 13 20 1 13 1 13 12 21 12 21 11 21 11 -83.0157 101.4262 -177.8054 63.806 -59.1671 94.4581 -113.5737 176.8851 56.5529 -62.9146 -3.0566 174.8871 178.6398 59.045 -61.8895 164.3794 -17.7097 14.3807 -167.7084 3.1482 178.6169 -176.1033 -0.6346 97.6373 -145.2965 -20.16 -83.1194 33.9468 159.0834 0.0688 179.907 -179.1923 0.6459 176.2059 -2.9284 0.6078 -178.5265 179.989 0.5401 0.1522 -179.2968 -0.0058 -179.7936 179.1118 -0.6761 179.9804 -0.2321 -0.5707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.01529999999985 AuxInfo=1/0/N:14,16,13,11,10,9,7,12,8,15,1,6,5,2,4,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:28BrOOOO1NC3C3CC3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3;;s2s7;s3s7;s7;s8;s1s10;s11s12;s2;s4s5s6;s4;s9;s9;s10;s11;s13;s14;s14;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.042113 0.000000 5.890998 3.409130 0.000000 9.299579 6.084716 3.531534 0.000000 8.247189 4.991796 2.707053 2.297225 0.000000 7.112365 4.385557 1.406202 2.237551 2.308153 0.000000 4.156334 2.396803 2.379571 5.803610 4.904095 3.622361 0.000000 4.679750 1.362456 3.219642 6.452845 5.305714 4.450567 1.391084 0.000000 5.339822 2.856282 1.421001 4.464760 4.011846 2.293213 1.500432 2.510349 0.000000 2.855728 3.665783 3.201637 6.658179 5.765867 4.428104 1.391340 2.416045 2.492542 0.000000 4.161209 2.378852 4.440086 7.771826 6.445473 5.751350 2.409388 1.394806 3.789088 2.789622 0.000000 1.890006 4.152121 4.427116 7.943177 6.829281 5.734048 2.409627 2.789744 3.777387 1.394841 2.415849 0.000000 2.855285 3.653876 4.932783 8.433899 7.126735 6.294080 2.782328 2.415992 4.282684 2.415984 1.394790 1.394863 0.000000 6.810612 1.426145 3.422981 5.667473 4.213175 4.300276 3.236198 2.378254 3.457284 4.469143 3.216502 4.966120 4.455259 0.000000 8.158006 5.012841 2.350248 1.365997 1.227010 1.368157 4.679843 5.288215 3.495158 5.541331 6.553645 6.759581 7.198296 4.540465 0.000000 10.498396 7.050636 4.716548 1.432146 2.702227 3.558127 7.018261 7.536915 5.762879 7.902404 8.816103 9.130555 9.539754 6.401957 2.371121 0.000000 5.282908 3.846015 2.069571 4.659807 4.620874 2.542431 2.137663 3.359041 1.098124 2.619208 4.510180 3.989955 4.760348 4.549465 3.895717 6.050966 0.000000 6.186648 2.530389 2.074870 4.406700 4.184549 2.534457 2.152656 2.673308 1.097443 3.353711 4.040775 4.519833 4.792645 3.213388 3.601477 5.668500 1.764601 0.000000 2.970421 4.546146 3.278314 6.497899 5.845648 4.305069 2.152668 3.400126 2.689602 1.087476 3.877091 2.157511 3.402938 5.283214 5.486138 7.786903 2.409283 3.668698 0.000000 5.005333 2.622459 5.259308 8.424449 7.004836 6.527092 3.397536 2.158775 4.666938 3.876339 1.086736 3.397955 2.150253 3.294742 7.211968 9.380901 5.462670 4.750602 4.963812 0.000000 2.982357 4.521331 5.985878 9.483859 8.087242 7.360052 3.869105 3.394639 5.369504 3.407070 2.144860 2.164518 1.086880 5.254789 8.227109 10.558362 5.827874 5.857137 4.309690 2.459770 0.000000 7.835771 2.050624 3.935851 5.519190 4.283695 4.506683 4.067858 3.273828 3.993146 5.385555 4.167991 5.971385 5.462786 1.093399 4.572112 6.128928 5.048930 3.486419 6.141444 4.137132 6.253559 0.000000 6.620887 2.094684 2.624912 4.885855 3.236437 3.515750 3.047967 2.623283 3.058547 4.202164 3.586244 4.861828 4.608671 1.093417 3.659679 5.615133 4.141048 3.056667 4.869361 3.905658 5.480361 1.776185 0.000000 6.884749 2.071151 4.274254 6.596859 4.918600 5.255560 3.833495 2.767457 4.348437 4.890347 3.133874 5.106559 4.362396 1.094458 5.420757 7.233818 5.432328 4.221037 5.796406 2.929599 4.981047 1.776786 1.788838 0.000000 7.310058 4.804985 2.091353 2.459778 3.231406 1.013913 3.898111 4.839543 2.428956 4.631125 6.165336 6.003197 6.657428 4.953758 2.121300 3.888722 2.291809 2.537476 4.378236 6.981643 7.740610 5.102499 4.303891 5.964936 0.000000 11.328311 7.892663 5.566111 2.054031 3.773354 4.291288 7.836692 8.402906 6.495905 8.710605 9.719750 9.986987 10.442289 7.326265 3.278688 1.093263 6.664613 6.333132 8.530025 10.298471 11.480921 6.986261 6.594693 8.200365 4.401821 0.000000 10.509689 7.510022 4.947860 2.081241 2.703766 3.918382 7.310108 7.876152 6.152182 8.071184 9.083433 9.253091 9.711047 6.779610 2.672213 1.094137 6.435452 6.231155 7.906706 9.674506 10.698124 6.627718 5.884150 7.520566 4.373890 1.777856 0.000000 10.758062 6.760868 4.914698 2.081268 2.703311 3.917066 7.095000 7.414234 5.926001 8.107245 8.669517 9.269149 9.520276 5.975997 2.671999 1.094115 6.380064 5.702228 8.135721 9.119593 10.512020 5.563323 5.284371 6.756117 4.357006 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174 175 176 177 178 179 180 181 182 183 184 185 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21231 0.79365 1.20931 1.12215 1.34486 0.38949 0.31217 0.53003 0.02174 0.01608 0.02006 1.13213 0.85963 0.92856 0.88490 1.17528 1.16862 1.15111 0.30132 0.30992 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0.08563 0.83676 0.82367 0.86487 0.06437 0.13862 0.09329 1.17429 0.81438 0.75129 0.65558 0.76974 0.96441 0.92673 0.10113 0.18786 0.16505 0.52208 0.27114 0.51493 0.23162 0.51574 0.22607 0.51457 0.22525 0.51598 0.23146 0.51704 0.24988 0.51370 0.21901 0.51957 0.26684 0.49083 0.18028 0.51633 0.25086 0.51429 0.24370 0.51472 0.24640 1.4230 -0.5323 2.3074 2.7626 -90.6365 -98.5308 -106.0811 5.4927 7.7179 6.7360 7.7797 -0.1147 -7.6650 5.4927 7.7179 6.7360 222.7951 -66.7429 28.6023 40.1615 -43.5500 -2.6142 34.3164 -13.6636 -2.7750 -9.9050 -5646.6607 -1356.8417 -355.6286 416.6362 -62.8899 279.0160 54.6559 -58.3459 28.2933 -1297.1312 -1204.4045 -295.0903 -2.2481 -8.5776 117.9157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.01529999999985 AuxInfo=1/0/N:14,16,13,11,10,9,7,12,8,15,1,6,5,2,4,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:28BrOOOO1NC3C3CC3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3;;s2s7;s3s7;s7;s8;s1s10;s11s12;s2;s4s5s6;s4;s9;s9;s10;s11;s13;s14;s14;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.181750 0.000000 5.903661 3.665451 0.000000 9.396771 6.218510 3.591849 0.000000 8.562825 4.150945 2.846571 2.364141 0.000000 7.143108 4.686057 1.437995 2.258084 2.359922 0.000000 4.257679 2.468640 2.420084 5.820741 4.519733 3.702101 0.000000 4.775010 1.409107 3.347325 6.526322 4.778520 4.623253 1.424387 0.000000 5.443763 2.935426 1.522815 4.469688 3.420693 2.419846 1.504029 2.551547 0.000000 2.923349 3.747070 3.188650 6.695495 5.720324 4.454328 1.418104 2.447246 2.530382 0.000000 4.244836 2.423930 4.557212 7.872212 6.114254 5.915412 2.462438 1.414174 3.846769 2.822982 0.000000 1.965390 4.216650 4.429045 7.999985 6.858630 5.772771 2.446794 2.809624 3.822255 1.406667 2.428202 0.000000 2.926708 3.723806 5.011257 8.537943 7.047690 6.414024 2.852240 2.454346 4.356092 2.457307 1.411241 1.410737 0.000000 7.012528 1.487284 3.539113 5.625714 3.400769 4.415449 3.267021 2.451919 3.417404 4.547985 3.380328 5.088156 4.633842 0.000000 8.314451 4.825053 2.423097 1.405501 1.254052 1.386384 4.537194 5.145706 3.255778 5.530311 6.493737 6.788210 7.222206 4.261831 0.000000 10.719730 6.890212 4.834983 1.479476 2.767783 3.616828 6.935130 7.443632 5.604445 7.946730 8.801301 9.216033 9.616212 6.145351 2.428501 0.000000 5.447964 3.903736 2.131628 4.620039 4.066909 2.612287 2.178235 3.414601 1.104764 2.719586 4.589488 4.093893 4.873445 4.503118 3.638291 5.844050 0.000000 6.342679 2.520275 2.140916 4.309441 2.896686 2.675762 2.170847 2.687889 1.102822 3.432798 4.085560 4.597478 4.877192 2.981541 3.047238 5.216464 1.815650 0.000000 3.021387 4.639149 3.224337 6.524447 5.940220 4.280121 2.177643 3.440712 2.732089 1.094728 3.917685 2.175964 3.447104 5.349252 5.519320 7.874302 2.530667 3.768593 0.000000 5.109298 2.624078 5.393484 8.526695 6.579835 6.710116 3.444420 2.164487 4.714014 3.916965 1.094269 3.428386 2.182620 3.468482 7.125723 9.329788 5.523748 4.765867 5.011641 0.000000 3.030947 4.602671 6.069003 9.602626 8.077359 7.483010 3.945851 3.447129 5.449631 3.447613 2.181124 2.182095 1.093642 5.475160 8.283641 10.670270 5.944273 5.951326 4.349089 2.525339 0.000000 8.027978 2.066851 4.336319 5.823586 3.470935 4.973609 4.187048 3.334203 4.151504 5.527967 4.216871 6.080814 5.552508 1.099969 4.543883 6.091431 5.180389 3.468792 6.313447 4.119901 6.348138 0.000000 7.012414 2.148489 2.649513 4.588954 2.469943 3.401884 3.108666 2.783685 2.883598 4.380765 3.920909 5.158448 4.992874 1.103359 3.226924 5.199183 3.956203 2.537187 5.002139 4.252714 5.928454 1.799565 0.000000 6.911157 2.135431 4.088696 6.357786 4.217255 5.099585 3.694599 2.732193 4.144821 4.773199 3.248668 5.064869 4.442475 1.107145 5.020475 6.893779 5.244924 3.918787 5.645244 3.172195 5.142627 1.811050 1.818705 0.000000 7.255701 5.602304 2.079149 2.407091 3.254267 1.022824 4.303452 5.379409 3.100004 4.786990 6.597761 6.115280 6.923824 5.365403 2.104848 3.883083 3.014037 3.548095 4.390549 7.463214 7.971975 5.971711 4.344110 5.973891 0.000000 11.449097 7.940271 5.631895 2.054183 3.832838 4.311083 7.820778 8.426611 6.452411 8.742007 9.784455 10.043738 10.532649 7.216502 3.312160 1.099048 6.569679 6.146059 8.564360 10.355710 11.592644 7.187914 6.244433 7.942989 4.345354 0.000000 10.902357 6.818603 5.014795 2.131190 2.715435 3.994757 7.098354 7.449259 5.904783 8.158808 8.747866 9.342913 9.626074 5.867680 2.709668 1.102804 6.322610 5.500060 8.192639 9.189643 10.642306 5.759477 4.951393 6.500945 4.358713 1.815486 0.000000 10.918573 6.694324 5.105527 2.131722 2.789679 3.954607 6.953375 7.379832 5.592381 8.059637 8.766481 9.331445 9.664703 6.065290 2.731086 1.103231 5.811980 5.021386 8.046211 9.243516 10.725699 5.868577 5.233254 6.925544 4.374198 1.814618 1.799044 0.000000 0.8110038 0.1445831 0.1251736 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7140 NPrTT= 36135 LenC2= 6423 LenP2D= 21056. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 6.11D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -755.990970460872 -755.889125503861 0.101844957011 -756.175522412672 -0.286396908811 -756.183771282834 -0.008248870163 -756.259236136415 -0.075464853581 -756.265539856832 -0.006303720417 -756.266069387480 -0.000529530648 -756.266129235794 -0.000059848313 -756.266133320423 -0.000004084629 -756.266133592950 -0.000000272527 -756.266133630832 -0.000000037882 -756.266133634942 -0.000000004110 -756.266133635753 -0.000000000811 -756.266133635840 -0.000000000087 -756.266133635889 -0.000000000048 -756.266133636 15 7.451584091483e+02 -3.876154498143e+03 1.318718001660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151355451. IVT= 123501 IEndB= 123501 NGot= 939524096 MDV= 791385981 LenX= 791385981 LenY= 791351315 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.59837834e-01 -2.09432774e-01 9.07789609e-01 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 35 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.016327931 0.020257917 -0.005180834 0.007723051 -0.015801645 0.032274657 -0.002143485 0.005745536 -0.033300893 0.006273816 0.015878697 0.032206192 -0.003562417 -0.019367005 -0.038331840 0.017340825 0.000451859 0.006962072 0.020764225 0.011341567 0.007476312 -0.013315568 -0.000216088 -0.009380884 -0.020980050 -0.007186239 0.026435022 -0.004816887 0.011748168 0.000232084 -0.008058366 -0.005643176 -0.002965668 0.007081647 -0.006623316 0.002005970 -0.012062329 -0.005494475 -0.004247587 0.012951391 -0.008728094 -0.015531409 -0.011056915 0.004900563 0.012230585 0.016170330 -0.003812996 -0.007536737 -0.001500519 0.009860216 0.004329848 0.001355959 -0.008396552 0.003009632 0.001879619 0.004463532 0.000791308 0.000049507 -0.005468885 0.000119682 -0.005155803 0.000692052 -0.001814423 0.002173408 -0.003331602 0.004058768 0.004366032 0.006796601 -0.003920596 -0.003431246 -0.004206585 -0.008500396 0.002618405 0.005387549 0.004905913 0.000526847 0.003120662 0.006461027 0.000815836 -0.000512150 -0.007703375 0.000320620 -0.005856111 -0.005084430 0.038331840 0.011552953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -756.295048350010 -756.295064948840 -0.000016598829 -756.295064472196 0.000000476644 -756.295065108934 -0.000000636739 -756.295065113197 -0.000000004263 -756.295065123500 -0.000000010303 -756.295065123679 -0.000000000178 -756.295065123686 -0.000000000008 -756.295065123682 0.000000000004 -756.295065124 9 7.439880030688e+02 -3.853598539352e+03 1.308420194136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151355451. IVT= 123501 IEndB= 123501 NGot= 939524096 MDV= 791385981 LenX= 791385981 LenY= 791351315 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823240 -18.812320 -18.777480 -18.759190 -14.077845 -10.056292 -9.972809 -9.967944 -9.960156 -9.957220 -9.934147 -9.931800 -9.930283 -9.929983 -9.922192 -1.027389 -0.988455 -0.953247 -0.936274 -0.813391 -0.800645 -0.752572 -0.714887 -0.679616 -0.661437 -0.634119 -0.611316 -0.565669 -0.560085 -0.531179 -0.508822 -0.474764 -0.472748 -0.455285 -0.438522 -0.426483 -0.410855 -0.409622 -0.399569 -0.396885 -0.393197 -0.382615 -0.376292 -0.374380 -0.350105 -0.346646 -0.336553 -0.328398 -0.319474 -0.300602 -0.267677 -0.260619 -0.257914 -0.251896 -0.247827 -0.242258 -0.229405 -0.220802 -0.213074 -0.069869 -0.051976 -0.050069 -0.026034 0.002747 0.038174 0.042090 0.048314 0.051510 0.057877 0.067640 0.075918 0.093293 0.100173 0.106191 0.111836 0.130500 0.143291 0.146748 0.152176 0.161280 0.167492 0.168236 0.173043 0.181613 0.188088 0.189783 0.214320 0.222756 0.229485 0.236134 0.241850 0.251224 0.265318 0.273490 0.275868 0.281046 0.294249 0.301713 0.311303 0.318140 0.330624 0.343772 0.346530 0.349090 0.357862 0.365199 0.381926 0.386311 0.394567 0.405987 0.407961 0.417894 0.420467 0.425185 0.433322 0.442899 0.447721 0.462118 0.474911 0.503972 0.522794 0.529689 0.547770 0.566669 0.589246 0.604096 0.620077 0.632519 0.659417 0.693193 0.705997 0.710243 0.749818 0.762571 0.779510 0.788956 0.810220 0.817875 0.837565 0.844382 0.861561 0.875982 0.902683 0.909031 0.922767 0.938517 0.945443 0.957639 0.998580 1.017812 1.024736 1.038359 1.063070 1.087937 1.105620 1.117897 1.134445 1.143185 1.171694 1.188016 1.248098 1.296262 1.347412 1.386156 1.418962 1.649470 1.672733 1.691030 1.733221 7.512651 22.276545 22.335281 22.494131 22.499869 22.539586 22.563650 22.600126 22.647586 22.672979 22.767797 31.417497 41.467032 41.494821 41.525581 41.559564 29.118592 29.116717 29.117489 29.117523 22.046951 15.959460 15.956016 15.957152 15.957275 15.958845 15.953970 15.958203 15.955045 15.953977 15.954256 2.367371 2.543850 2.507580 2.812995 1.834619 1.735792 0.996583 1.621617 1.546539 1.721115 1.715376 1.640562 1.588999 1.602363 1.587094 1.764206 1.578853 1.621700 1.268753 1.427469 1.410023 1.640815 1.637768 1.315756 1.319272 1.549474 1.414404 1.424999 1.371338 1.300789 1.511218 1.321157 1.566116 2.115503 1.476028 1.242429 2.284539 0.799784 2.179916 1.380024 2.378679 2.139557 1.964529 1.684978 1.675116 1.545078 1.439001 2.504972 2.704485 1.434304 0.502252 1.856018 0.481548 0.707743 1.592087 2.104278 1.542998 1.706082 1.412010 1.339062 1.350799 1.217595 2.166976 1.253194 1.621965 1.253744 1.134266 1.229605 1.517952 1.252771 1.470313 1.326847 1.204884 1.553137 1.526882 1.411861 1.144896 1.557873 1.675354 2.273596 1.941088 1.678072 1.561842 1.530823 1.860628 1.564546 1.648286 1.581321 1.489286 1.676778 2.052947 1.621361 1.940940 1.982477 1.819250 2.076301 1.778648 1.788859 1.825518 1.841242 1.721055 2.007991 1.474088 2.396325 1.971891 1.792448 2.912738 2.327909 2.349950 2.405086 3.198200 2.148010 2.290452 2.135616 2.377684 2.546615 2.236184 2.327269 2.312298 2.491300 2.656551 2.719458 2.804832 2.844411 2.776398 2.774088 2.762528 2.837215 2.712456 2.821454 2.911300 2.924333 2.867091 2.849622 2.957264 2.740693 2.552024 2.943224 2.742984 2.776474 2.792743 2.851528 2.669904 2.728671 2.711302 2.956204 2.792680 3.065960 3.428781 2.968085 5.087451 5.221511 5.183476 5.406048 3.370396 57.403623 57.397114 57.391835 57.401392 57.393527 57.404285 57.398629 57.394567 57.393666 57.383372 80.071319 105.846577 105.846483 105.845438 105.841797 7.439880030688D+02 PT3274.700S 2017-07-20T12:53:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O O O N C C C C C C C C C C H H H H H H H H H H H H 0.028150 -0.276897 -0.164003 -0.275590 -0.257014 -0.280050 0.354738 0.195626 -0.493484 -0.290310 -0.359601 -0.274243 -0.143906 -0.543579 0.302921 -0.510466 0.206787 0.253446 0.258197 0.260179 0.252554 0.233079 0.267292 0.213596 0.328883 0.232811 0.242002 0.238881 0.00000 -10.05629 -9.97281 -9.96794 -9.96016 -9.95722 -9.93415 -9.93180 -9.93028 -9.92998 -9.92219 -1.02739 -0.98846 -0.95325 -0.93627 -0.81339 -0.80065 -0.75257 -0.71489 -0.67962 -0.66144 -0.63412 -0.61132 -0.56567 -0.56009 -0.53118 -0.50882 -0.47476 -0.47275 -0.45529 -0.43852 -0.42648 -0.41085 -0.40962 -0.39957 -0.39688 -0.39320 -0.38261 -0.37629 -0.37438 -0.35011 -0.34665 -0.33655 -0.32840 -0.31947 -0.30060 -0.26768 -0.26062 -0.25791 -0.25190 -0.24783 -0.24226 -0.22940 -0.22080 -0.21307 -0.06987 -0.05198 -0.05007 -0.02603 0.00275 0.03817 0.04209 0.04831 0.05151 0.05788 0.06764 0.07592 0.09329 0.10017 0.10619 0.11184 0.13050 0.14329 0.14675 0.15218 0.16128 0.16749 0.16824 0.17304 0.18161 0.18809 0.18978 0.21432 0.22276 0.22948 0.23613 0.24185 0.25122 0.26532 0.27349 0.27587 0.28105 0.29425 0.30171 0.31130 0.31814 0.33062 0.34377 0.34653 0.34909 0.35786 0.36520 0.38193 0.38631 0.39457 0.40599 0.40796 0.41789 0.42047 0.42519 0.43332 0.44290 0.44772 0.46212 0.47491 0.50397 0.52279 0.52969 0.54777 0.56667 0.58925 0.60410 0.62008 0.63252 0.65942 0.69319 0.70600 0.71024 0.74982 0.76257 0.77951 0.78896 0.81022 0.81787 0.83756 0.84438 0.86156 0.87598 0.90268 0.90903 0.92277 0.93852 0.94544 0.95764 0.99858 1.01781 1.02474 1.03836 1.06307 1.08794 1.10562 1.11790 1.13445 1.14318 1.17169 1.18802 1.24810 1.29626 1.34741 1.38616 1.41896 1.64947 1.67273 1.69103 1.73322 7.51265 22.27655 22.33528 22.49413 22.49987 22.53959 22.56365 22.60013 22.64759 22.67298 22.76780 31.41750 41.46703 41.49482 41.52558 41.55956 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 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-0.06135 -0.18995 0.07651 -0.17880 0.23901 0.04739 -0.15110 0.00769 0.10230 -0.07919 -0.00935 0.07420 -0.04512 0.09177 -0.43760 -0.41968 -0.29292 0.01599 -0.02085 0.29635 0.04001 -0.39155 -0.40172 -1.13396 0.46235 -0.46890 0.40883 0.30439 -0.41127 0.02003 -0.03466 -0.00236 0.06992 -0.54987 -0.16073 -0.17040 -1.61359 -1.17404 -0.75010 -0.14091 0.25847 -0.00166 0.02107 -0.13084 -0.05653 -0.22445 0.09314 0.12409 0.05621 0.05154 0.39031 0.45197 -0.02509 -0.06395 0.00026 0.00139 0.00497 -0.17687 -0.03067 -0.01928 0.00664 -0.01038 -0.00342 -0.00336 -0.00125 -0.01363 0.02286 0.05296 0.01064 -0.00315 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21409 0.78446 1.18092 1.11937 1.35928 0.38554 0.33452 0.55722 0.02140 0.01646 0.02225 1.13231 0.85945 0.93925 0.91224 1.14077 1.15225 1.13809 0.30097 0.35086 0.37349 1.13267 0.85899 0.97220 0.94513 0.87742 1.33692 1.10370 0.20315 0.42803 0.36053 1.13238 0.85936 0.94922 0.88496 0.95864 1.16823 1.29435 0.16435 0.40190 0.48787 1.13252 0.85919 0.97391 0.85371 1.28173 1.02913 1.07231 0.44446 0.22385 0.40248 1.15926 0.83108 0.83849 0.70746 0.82937 0.98464 1.23129 0.08683 0.16927 0.46692 1.17434 0.81393 0.75370 0.39874 0.89109 0.90607 0.80618 -0.11301 -0.19976 0.20175 1.17446 0.81387 0.76945 0.36527 0.87749 0.83344 0.81287 -0.00109 0.00722 0.19106 1.17443 0.81401 0.74444 0.72057 0.85101 0.95796 0.77875 0.08980 0.23057 0.08978 1.17438 0.81397 0.75465 0.54826 0.89265 0.93909 0.78394 -0.01739 0.18101 0.21222 1.17438 0.81404 0.75456 0.53861 0.89881 0.93745 0.78151 0.03458 0.16291 0.23817 1.17451 0.81401 0.74639 0.67159 0.85625 0.83147 0.84075 0.03339 0.01454 0.24796 1.17440 0.81409 0.75717 0.52353 0.94109 0.89041 0.77860 0.15503 -0.07799 0.20957 1.17439 0.81426 0.74731 0.71077 0.85004 0.98324 0.78895 0.13174 0.22039 0.11336 1.17453 0.81443 0.80675 0.12545 0.81818 0.86430 0.78560 0.05213 0.06608 0.16179 1.17438 0.81435 0.75204 0.67129 0.76242 0.88283 0.98124 0.10905 0.14389 0.20296 0.51439 0.26441 0.50957 0.22370 0.51197 0.23383 0.51030 0.23148 0.51186 0.23533 0.51320 0.25357 0.50806 0.20454 0.51356 0.27869 0.48697 0.18065 0.51301 0.25272 0.51005 0.24522 0.51047 0.24827 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O O O N C C C C C C C C C C H H H H H H H H H H H H 0.004493 -0.299667 -0.218745 -0.301250 -0.273277 -0.304619 0.366981 0.155949 -0.451303 -0.282782 -0.335024 -0.230885 -0.165894 -0.534456 0.330767 -0.494452 0.221198 0.266726 0.254202 0.258220 0.252806 0.233225 0.287404 0.207751 0.332374 0.234266 0.244735 0.241256 0.00000 1.06836363e+00 2.72049697e-01 -2.92554823e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7155 0.6915 -0.0074 2.8022 -89.1665 -101.2722 -103.2055 8.2924 3.2464 6.1307 8.7149 -3.3908 -5.3241 8.2924 3.2464 6.1307 257.7076 -42.2121 -15.9671 45.9147 -47.2129 -17.8679 51.2555 -20.8824 -14.1621 -8.4925 -5817.2600 -1409.4304 -241.1993 446.4212 66.6760 356.2881 -36.7029 2.1485 -72.8421 -1374.6167 -1186.3833 -287.1588 -20.4629 10.9402 114.9929 0 -756.2950651 3.878E-9 1.735E-5 6.4793191,-2.5209649,-3.9583542,6.1651845,2.4135867,4.5580364 C01 [X(C10H12Br1N1O4)] 1.0683636 0.2720497 -0.0029255 @ -0.000001441 -0.000003495 0.000001277 -0.000016324 0.000020593 0.000014007 0.000058097 0.000029064 0.000022522 -0.000028176 0.000017302 0.000015065 0.000007601 0.000029242 0.000003397 -0.000016239 -0.000042302 -0.000048303 0.000011270 -0.000059877 -0.000011517 0.000033085 0.000013287 0.000010591 -0.000016982 -0.000007352 -0.000010167 -0.000007141 0.000011430 0.000005249 -0.000020835 -0.000001919 0.000003046 0.000002980 -0.000000288 0.000003816 -0.000003716 -0.000008332 -0.000001545 0.000007979 0.000011126 -0.000040890 -0.000027363 0.000008673 -0.000001712 0.000031243 -0.000031266 -0.000013364 -0.000012859 -0.000000630 0.000002542 0.000006725 0.000006774 -0.000001018 -0.000003821 -0.000003203 -0.000001670 0.000009321 -0.000003998 0.000002153 0.000002374 -0.000005772 0.000003220 -0.000000902 -0.000003701 0.000000038 0.000003428 -0.000003599 0.000021404 -0.000002055 0.000001667 0.000008475 -0.000006450 -0.000007009 0.000012133 -0.000005122 0.000006853 -0.000003469 -0.000004881 0.000010267 0.000003696 0.000000207 0.000016464 0.000001021 278.01529999999985 AuxInfo=1/0/N:14,16,13,11,10,9,7,12,8,15,1,6,5,2,4,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:28BrOOOO1NC3C3CC3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3;;s2s7;s3s7;s7;s8;s1s10;s11s12;s2;s4s5s6;s4;s9;s9;s10;s11;s13;s14;s14;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000146890 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12BrNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.01529999999985 0 1 AuxInfo=1/0/N:14,16,13,11,10,9,7,12,8,15,1,6,5,2,4,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:28BrOOOO1NC3C3CC3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3;;s2s7;s3s7;s7;s8;s1s10;s11s12;s2;s4s5s6;s4;s9;s9;s10;s11;s13;s14;s14;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29776.inp" -scrdir="/scratch/" chk=000146890-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 000146890 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 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000093 0.000026 0.037155 0.013044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.284642e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1044.8952740362 185 427 185 59 59 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.01529999999985 AuxInfo=1/0/N:14,16,13,11,10,9,7,12,8,15,1,6,5,2,4,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:28BrOOOO1NC3C3CC3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3;;s2s7;s3s7;s7;s8;s1s10;s11s12;s2;s4s5s6;s4;s9;s9;s10;s11;s13;s14;s14;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.181749 0.000000 5.903662 3.665451 0.000000 9.396771 6.218510 3.591849 0.000000 8.562825 4.150946 2.846571 2.364141 0.000000 7.143108 4.686056 1.437994 2.258084 2.359921 0.000000 4.257679 2.468639 2.420084 5.820742 4.519733 3.702102 0.000000 4.775010 1.409108 3.347326 6.526323 4.778521 4.623254 1.424387 0.000000 5.443763 2.935427 1.522814 4.469689 3.420693 2.419845 1.504029 2.551548 0.000000 2.923349 3.747071 3.188650 6.695495 5.720324 4.454328 1.418104 2.447247 2.530382 0.000000 4.244836 2.423930 4.557213 7.872213 6.114255 5.915413 2.462438 1.414174 3.846770 2.822983 0.000000 1.965390 4.216650 4.429045 7.999985 6.858630 5.772771 2.446794 2.809623 3.822255 1.406667 2.428203 0.000000 2.926708 3.723806 5.011257 8.537943 7.047690 6.414024 2.852240 2.454345 4.356092 2.457307 1.411240 1.410738 0.000000 7.012527 1.487284 3.539113 5.625715 3.400770 4.415449 3.267020 2.451919 3.417404 4.547985 3.380328 5.088156 4.633841 0.000000 8.314450 4.825054 2.423097 1.405501 1.254052 1.386384 4.537194 5.145707 3.255778 5.530311 6.493738 6.788210 7.222206 4.261832 0.000000 10.719730 6.890212 4.834983 1.479476 2.767783 3.616828 6.935130 7.443632 5.604445 7.946730 8.801301 9.216033 9.616212 6.145352 2.428501 0.000000 5.447964 3.903737 2.131628 4.620040 4.066909 2.612287 2.178235 3.414602 1.104764 2.719586 4.589489 4.093893 4.873445 4.503118 3.638292 5.844050 0.000000 6.342679 2.520274 2.140915 4.309442 2.896686 2.675762 2.170847 2.687890 1.102822 3.432798 4.085561 4.597478 4.877192 2.981540 3.047239 5.216464 1.815651 0.000000 3.021387 4.639149 3.224338 6.524448 5.940220 4.280122 2.177643 3.440712 2.732089 1.094727 3.917685 2.175964 3.447104 5.349252 5.519320 7.874302 2.530667 3.768593 0.000000 5.109298 2.624078 5.393484 8.526696 6.579835 6.710116 3.444420 2.164486 4.714014 3.916966 1.094268 3.428387 2.182619 3.468481 7.125723 9.329788 5.523748 4.765866 5.011640 0.000000 3.030947 4.602671 6.069003 9.602627 8.077359 7.483010 3.945851 3.447128 5.449631 3.447614 2.181123 2.182096 1.093642 5.475160 8.283641 10.670270 5.944273 5.951326 4.349089 2.525339 0.000000 8.027978 2.066852 4.336320 5.823587 3.470936 4.973608 4.187048 3.334203 4.151504 5.527968 4.216872 6.080814 5.552508 1.099969 4.543883 6.091431 5.180389 3.468792 6.313447 4.119901 6.348138 0.000000 7.012414 2.148490 2.649513 4.588954 2.469943 3.401883 3.108667 2.783685 2.883598 4.380766 3.920909 5.158448 4.992874 1.103360 3.226923 5.199183 3.956203 2.537187 5.002139 4.252714 5.928455 1.799565 0.000000 6.911157 2.135431 4.088697 6.357787 4.217255 5.099585 3.694599 2.732193 4.144821 4.773199 3.248668 5.064869 4.442475 1.107145 5.020476 6.893779 5.244924 3.918787 5.645244 3.172195 5.142627 1.811050 1.818705 0.000000 7.255701 5.602304 2.079149 2.407090 3.254267 1.022824 4.303452 5.379410 3.100004 4.786990 6.597762 6.115280 6.923824 5.365404 2.104847 3.883083 3.014037 3.548095 4.390550 7.463214 7.971975 5.971711 4.344110 5.973892 0.000000 11.449097 7.940271 5.631895 2.054183 3.832838 4.311083 7.820779 8.426611 6.452411 8.742007 9.784456 10.043738 10.532649 7.216503 3.312160 1.099049 6.569679 6.146059 8.564360 10.355711 11.592645 7.187914 6.244433 7.942989 4.345353 0.000000 10.902357 6.818603 5.014794 2.131190 2.715435 3.994756 7.098354 7.449260 5.904782 8.158808 8.747866 9.342913 9.626074 5.867680 2.709667 1.102805 6.322610 5.500060 8.192639 9.189642 10.642306 5.759477 4.951393 6.500945 4.358712 1.815486 0.000000 10.918573 6.694324 5.105527 2.131722 2.789679 3.954607 6.953375 7.379833 5.592381 8.059637 8.766482 9.331445 9.664703 6.065291 2.731086 1.103231 5.811981 5.021386 8.046212 9.243516 10.725699 5.868577 5.233254 6.925544 4.374198 1.814618 1.799044 0.000000 C10H12BrNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.01529999999985 AuxInfo=1/0/N:14,16,13,11,10,9,7,12,8,15,1,6,5,2,4,3/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:28BrOOOO1NC3C3CC3C3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3;;s2s7;s3s7;s7;s8;s1s10;s11s12;s2;s4s5s6;s4;s9;s9;s10;s11;s13;s14;s14;s14;s6;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8110037 0.1445831 0.1251736 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= 7140 NPrTT= 36135 LenC2= 6423 LenP2D= 21056. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 6.11D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -756.041425143695 -755.916624115700 0.124801027996 -756.203959225920 -0.287335110221 -756.215326958319 -0.011367732399 -756.279119034331 -0.063792076012 -756.293874652753 -0.014755618422 -756.294917178053 -0.001042525300 -756.295024882521 -0.000107704469 -756.295033564390 -0.000008681868 -756.295034348754 -0.000000784364 -756.295034578471 -0.000000229717 -756.295034610302 -0.000000031832 -756.295034613773 -0.000000003471 -756.295034614234 -0.000000000461 -756.295034614240 -0.000000000007 -756.295034614272 -0.000000000032 -756.295034614 16 7.439880271863e+02 -3.853598618106e+03 1.308420282269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=151355755. IVT= 123805 IEndB= 123805 NGot= 939524096 MDV= 791385677 LenX= 791385677 LenY= 791351011 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523627 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=151240493. 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.54D-15 1.15D-09 XBig12= 3.27D+02 8.08D+00. AX will form 87 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.54D-15 1.15D-09 XBig12= 1.10D+02 3.21D+00. 84 vectors produced by pass 2 Test12= 8.54D-15 1.15D-09 XBig12= 4.87D-01 1.32D-01. 84 vectors produced by pass 3 Test12= 8.54D-15 1.15D-09 XBig12= 3.40D-04 2.05D-03. 66 vectors produced by pass 4 Test12= 8.54D-15 1.15D-09 XBig12= 4.12D-08 2.83D-05. 7 vectors produced by pass 5 Test12= 8.54D-15 1.15D-09 XBig12= 3.73D-12 2.33D-07. 2 vectors produced by pass 6 Test12= 8.54D-15 1.15D-09 XBig12= 1.11D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 414 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.599 -13.224 151.778 -6.978 -6.254 76.168 337.652 -32.015 301.116 -23.122 -11.967 122.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1499.900S 2017-07-20T12:59:49.000+02:00 -18.82325 -18.81232 -18.77748 -18.75918 -14.07784 -10.05629 -9.97280 -9.96794 -9.96016 -9.95722 -9.93415 -9.93180 -9.93028 -9.92998 -9.92219 -1.02739 -0.98846 -0.95324 -0.93627 -0.81339 -0.80065 -0.75258 -0.71489 -0.67962 -0.66144 -0.63412 -0.61132 -0.56567 -0.56009 -0.53118 -0.50882 -0.47477 -0.47275 -0.45529 -0.43852 -0.42648 -0.41085 -0.40962 -0.39957 -0.39688 -0.39320 -0.38261 -0.37629 -0.37438 -0.35010 -0.34665 -0.33655 -0.32840 -0.31947 -0.30060 -0.26768 -0.26062 -0.25791 -0.25190 -0.24783 -0.24225 -0.22940 -0.22080 -0.21308 -0.06987 -0.05197 -0.05007 -0.02603 0.00275 0.03818 0.04209 0.04832 0.05154 0.05792 0.06764 0.07592 0.09329 0.10018 0.10619 0.11184 0.13050 0.14329 0.14675 0.15218 0.16129 0.16749 0.16824 0.17304 0.18161 0.18809 0.18979 0.21434 0.22276 0.22950 0.23613 0.24185 0.25125 0.26531 0.27349 0.27586 0.28104 0.29426 0.30174 0.31129 0.31814 0.33065 0.34375 0.34654 0.34910 0.35785 0.36521 0.38192 0.38632 0.39457 0.40600 0.40794 0.41788 0.42046 0.42517 0.43333 0.44289 0.44773 0.46212 0.47491 0.50398 0.52278 0.52970 0.54775 0.56666 0.58923 0.60409 0.62006 0.63252 0.65939 0.69320 0.70599 0.71022 0.74980 0.76256 0.77950 0.78896 0.81021 0.81788 0.83756 0.84439 0.86157 0.87598 0.90268 0.90903 0.92277 0.93853 0.94546 0.95763 0.99858 1.01784 1.02474 1.03836 1.06307 1.08793 1.10562 1.11790 1.13444 1.14318 1.17172 1.18804 1.24809 1.29628 1.34740 1.38618 1.41895 1.64947 1.67272 1.69104 1.73324 7.51263 22.27655 22.33528 22.49414 22.49987 22.53959 22.56365 22.60012 22.64759 22.67298 22.76780 31.41750 41.46703 41.49483 41.52559 41.55957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O O O N C C C C C C C C C C H H H H H H H H H H H H 0.004486 -0.299690 -0.218772 -0.301234 -0.273274 -0.304591 0.366818 0.156119 -0.451235 -0.282774 -0.335006 -0.230863 -0.165925 -0.534537 0.330765 -0.494524 0.221203 0.266715 0.254188 0.258210 0.252807 0.233236 0.287439 0.207766 0.332365 0.234283 0.244752 0.241274 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 O O O O N C C C C C C C C C C 0.004486 -0.299690 -0.218772 -0.301234 -0.273274 0.027774 0.366818 0.156119 0.036682 -0.028586 -0.076796 -0.230863 0.086882 0.193904 0.330765 0.225784 0.00000 -9.94068765e-01 -4.73948699e-01 -5.07279353e-02 2.25599187e+02 -1.32237153e+01 1.51778467e+02 -6.97773225e+00 -6.25365992e+00 7.61679254e+01 -6.7143 -3.4315 -0.0004 0.0002 0.0005 2.0491 21.6146 33.8438 53.1277 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4997 33.8264 53.1187 58.1414 76.4107 79.7921 88.2081 107.9459 141.8898 144.6206 179.8037 198.6806 219.5907 236.8141 264.6488 282.3505 304.0037 331.7592 382.5072 439.0959 461.2263 474.6777 515.1730 546.6334 590.3166 615.6700 656.2007 691.7712 732.4133 738.0817 831.8630 844.1090 866.6061 891.7714 909.2652 941.3255 957.5743 959.0481 979.8760 1064.5142 1069.7745 1107.2297 1117.7014 1123.9414 1146.3592 1148.7135 1164.1450 1188.0153 1193.9843 1221.0063 1259.0479 1335.2032 1367.2561 1394.4059 1402.4273 1436.5938 1437.0793 1452.8723 1461.5892 1465.1512 1470.0466 1476.3697 1483.4787 1568.0489 1596.3239 1666.8890 2972.6048 3003.5493 3012.3807 3082.9648 3091.3707 3105.1525 3131.3365 3147.4474 3152.7529 3155.9358 3176.3423 3539.1066 5.3105 6.8957 5.3325 5.7621 4.5710 1.3494 3.4854 3.5115 2.2825 1.2660 4.2350 4.2194 4.4253 5.7798 8.0708 4.1584 6.3035 5.0008 4.0986 4.2222 1.2724 4.3106 5.0423 4.2327 4.8727 6.3295 6.1947 8.6288 4.1628 4.8597 1.5179 5.7867 2.3988 7.1879 2.4334 7.2825 4.2408 1.4886 1.8077 8.5407 1.9801 1.9207 1.2529 1.2278 1.4974 1.3251 1.1288 2.2031 2.1950 3.2099 1.2953 1.3874 5.6021 3.5282 1.3810 1.3012 1.3147 1.0502 1.2152 1.4064 1.0604 1.2157 1.1256 7.3882 7.4408 9.2129 1.0331 1.0297 1.0586 1.1018 1.1079 1.1049 1.1031 1.1045 1.0927 1.0885 1.0976 1.0790 0.0014 0.0046 0.0089 0.0115 0.0157 0.0051 0.0160 0.0241 0.0271 0.0156 0.0807 0.0981 0.1257 0.1910 0.3330 0.1953 0.3432 0.3243 0.3533 0.4796 0.1595 0.5723 0.7885 0.7452 1.0004 1.4136 1.5716 2.4329 1.3157 1.5598 0.6189 2.4293 1.0614 3.3679 1.1853 3.8020 2.2911 0.8067 1.0226 5.7022 1.3352 1.3874 0.9222 0.9138 1.1594 1.0302 0.9013 1.8320 1.8437 2.8195 1.2098 1.4572 6.1702 4.0419 1.6004 1.5823 1.5996 1.3061 1.5294 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