Gaussian 09 GINC-KIMIK2071 CBGUSER 000271252 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.04799999999983 0 1 AuxInfo=1/0/N:17,18,13,14,11,16,7,6,9,15,8,12,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s1s8;s7;s9;s5s12;s11s15;s13;s14s17;s11;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6542.inp" -scrdir="/scratch/" chk=000271252.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 6 6 7 7 8 8 9 9 11 11 12 13 13 14 14 15 16 17 17 18 12 10 5 5 15 7 8 11 9 13 10 12 10 14 16 19 15 17 20 18 21 16 22 18 23 24 1.883 1.1985 1.2141 1.2141 1.4936 1.4785 1.4358 1.3838 1.4297 1.3819 1.5123 1.3707 1.505 1.3794 1.4134 1.0896 1.4153 1.4134 1.0878 1.4134 1.0915 1.387 1.0931 1.3905 1.0913 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 7 7 8 6 6 9 6 6 10 7 7 10 2 2 8 6 6 16 1 1 8 7 7 17 9 9 18 5 5 12 11 11 15 13 13 18 14 14 17 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 15 15 8 11 11 9 13 13 10 12 12 10 14 14 8 9 9 16 19 19 8 15 15 17 20 20 18 21 21 12 16 16 15 22 22 18 23 23 17 24 24 126.4082 116.7909 116.7911 108.0878 130.6863 121.226 108.5467 130.8182 120.635 109.5341 119.6434 130.8225 109.7468 121.1078 129.1454 127.3833 128.5321 104.0846 118.9709 121.247 119.7822 126.8918 114.3587 118.7496 118.1146 121.6433 120.2421 118.1404 121.0942 120.7654 114.6027 123.249 122.1484 119.2619 119.8558 120.8823 121.1811 118.8983 119.9206 120.821 119.0925 120.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 3 4 4 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 6 6 12 12 6 6 10 10 7 7 14 14 7 7 10 10 6 6 19 19 1 1 8 8 7 7 20 20 9 9 21 21 5 5 12 12 13 13 23 23 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 12 16 12 16 9 13 9 13 10 12 10 12 16 19 16 19 10 14 10 14 17 20 17 20 2 9 2 9 1 15 1 15 2 8 2 8 18 21 18 21 15 22 15 22 5 16 5 16 18 23 18 23 17 24 17 24 11 22 11 22 14 24 14 24 -90.4982 89.5021 90.5687 -89.4309 -0.0003 179.9999 179.9995 -0.0003 0.001 -179.9998 -179.9989 0.0003 -180.0 0.0012 -0.0002 -179.999 -0.0006 179.9997 179.9993 -0.0004 -179.9999 0.0001 0.0003 -179.9997 179.9985 -0.0013 -0.0006 179.9997 179.9986 -0.0009 -0.0025 179.9981 -179.9987 0.0011 0.001 -179.9992 0.0002 -179.9997 -179.9994 0.0006 0.0007 179.9986 179.9995 -0.0026 0.0022 -179.9981 -179.9982 0.0015 -0.0001 179.9999 179.9999 -0.0001 0.0001 -179.9999 180.0 0.0 179.9983 0.0004 -0.0013 -179.9993 -0.0001 179.9999 179.9999 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7140 NPrTT= 37237 LenC2= 6426 LenP2D= 21962. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 1.75D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00441 0.00888 0.01444 0.01605 0.01643 0.01688 0.01748 0.01792 0.02005 0.02027 0.02059 0.02072 0.02075 0.02128 0.02159 0.02182 0.02208 0.02237 0.02831 0.04405 0.09117 0.13993 0.15681 0.15874 0.15995 0.16000 0.16011 0.19132 0.19969 0.21805 0.22042 0.22735 0.23469 0.24323 0.24556 0.24885 0.24964 0.25029 0.25436 0.25640 0.28816 0.29853 0.32303 0.32421 0.34296 0.34640 0.34666 0.34709 0.34797 0.34933 0.35121 0.36216 0.38943 0.41020 0.41297 0.42269 0.45117 0.45961 0.47391 0.47527 0.47790 0.49801 0.54426 0.70914 0.97572 1.02571 RFO step: Lambda=-3.40188403D-07. 1 2 0.00070968 0.00000077 0.00000058 0.00000025 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.66164 2.37520 2.44596 2.43082 2.80578 2.80164 2.70851 2.65460 2.68923 2.65677 2.87396 2.65760 2.83957 2.65084 2.66393 2.06666 2.69997 2.68370 2.06967 2.68110 2.06855 2.67277 2.06676 2.67783 2.06993 2.06916 2.17276 2.03934 2.07066 1.90280 2.27023 2.11009 1.89330 2.28902 2.10087 1.88535 2.11460 2.28323 1.90848 2.12439 2.25032 2.23887 2.20947 1.83483 2.06584 2.12251 2.09484 2.09458 2.14031 2.04692 2.06358 2.12288 2.09673 2.06020 2.10144 2.12154 2.15179 2.01269 2.11870 2.10975 2.11733 2.05610 2.11433 2.08505 2.08380 2.10301 2.09348 2.08669 -2.52427 0.62122 0.64703 -2.49066 0.00249 -3.13963 -3.12673 0.01434 -0.00523 3.13241 3.12534 -0.02022 3.13738 -0.00228 0.00942 -3.13024 0.00134 -3.14082 -3.13980 0.00123 -3.14150 0.00135 -0.00049 -3.14082 -3.14013 0.00585 0.00594 -3.13126 3.09175 0.00494 -0.05482 3.14156 3.14150 -0.00438 0.00053 3.13783 -0.00127 3.14137 3.13964 -0.00091 0.01610 -3.12515 -3.12740 0.01454 0.08111 -3.06461 -3.11681 0.02066 -0.00016 -3.14132 3.14020 -0.00096 0.00061 -3.14054 3.14114 -0.00001 3.10592 -0.03600 -0.03186 3.10940 0.00010 3.14125 3.14126 -0.00078 -0.00004 0.00016 -0.00012 -0.00001 -0.00003 0.00004 0.00000 -0.00004 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00005 0.00007 0.00000 0.00007 0.00000 0.00001 -0.00002 0.00001 -0.00011 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00004 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00007 -0.00010 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00000 -0.00007 0.00003 -0.00006 0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 0.00006 0.00008 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00007 0.00005 0.00009 -0.00002 -0.00002 -0.00001 -0.00007 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00007 0.00000 -0.00004 -0.00001 0.00000 -0.00004 -0.00004 0.00008 0.00005 0.00004 -0.00008 0.00002 -0.00001 -0.00001 -0.00008 0.00011 -0.00003 -0.00004 0.00000 0.00004 0.00000 -0.00005 0.00005 -0.00001 0.00005 -0.00005 -0.00018 0.00014 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00023 -0.00011 -0.00012 0.00011 0.00002 -0.00014 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00052 0.00038 0.00073 0.00058 0.00027 0.00024 0.00004 0.00001 -0.00032 -0.00025 -0.00011 -0.00004 0.00007 0.00013 -0.00019 -0.00013 -0.00011 -0.00007 -0.00008 -0.00004 0.00008 0.00003 0.00004 0.00000 0.00034 0.00025 0.00025 0.00016 -0.00031 0.00037 -0.00021 0.00046 -0.00017 -0.00009 -0.00022 -0.00013 0.00001 -0.00001 0.00006 0.00004 0.00008 0.00000 0.00002 -0.00006 0.00007 0.00023 -0.00064 -0.00048 -0.00002 -0.00005 0.00003 0.00000 0.00001 0.00003 0.00003 0.00005 0.00041 0.00048 0.00027 0.00034 -0.00001 -0.00003 0.00002 0.00000 -0.00024 0.00016 -0.00021 -0.00010 -0.00001 0.00012 -0.00003 -0.00003 0.00001 0.00004 -0.00014 -0.00004 -0.00010 0.00011 0.00020 0.00004 -0.00005 -0.00003 0.00006 -0.00007 0.00003 -0.00030 -0.00002 0.00014 0.00003 0.00002 -0.00008 0.00028 -0.00021 -0.00012 -0.00011 0.00024 -0.00004 0.00007 -0.00004 0.00014 -0.00023 0.00010 0.00007 0.00006 -0.00013 -0.00006 0.00011 -0.00005 -0.00005 -0.00019 0.00024 0.00013 -0.00023 -0.00003 -0.00002 0.00001 0.00001 -0.00004 -0.00013 0.00017 -0.00031 -0.00002 0.00033 -0.00027 -0.00010 0.00037 0.00005 0.00003 -0.00008 -0.00002 0.00012 -0.00010 -0.00153 -0.00193 -0.00151 -0.00192 0.00091 0.00048 0.00060 0.00017 -0.00120 -0.00061 -0.00093 -0.00034 0.00008 0.00038 -0.00025 0.00005 -0.00023 -0.00039 0.00014 -0.00002 0.00054 0.00028 0.00006 -0.00019 0.00196 0.00103 0.00130 0.00037 -0.00231 0.00044 -0.00158 0.00118 -0.00139 -0.00048 -0.00121 -0.00030 -0.00002 0.00003 -0.00021 -0.00017 0.00074 0.00102 0.00044 0.00073 0.00244 0.00287 -0.00038 0.00005 -0.00008 -0.00015 0.00018 0.00011 0.00001 0.00001 -0.00004 -0.00004 -0.00026 -0.00053 -0.00065 -0.00092 0.00004 0.00004 0.00011 0.00011 -0.00026 0.00015 -0.00013 -0.00005 0.00008 0.00010 -0.00004 -0.00004 -0.00006 0.00004 -0.00011 -0.00003 -0.00009 0.00009 0.00018 0.00001 -0.00003 -0.00002 0.00003 -0.00007 0.00002 -0.00023 -0.00003 0.00010 0.00002 0.00001 -0.00012 0.00024 -0.00013 -0.00007 -0.00008 0.00015 -0.00002 0.00007 -0.00005 0.00005 -0.00012 0.00007 0.00003 0.00006 -0.00009 -0.00006 0.00007 0.00000 -0.00006 -0.00014 0.00020 -0.00005 -0.00009 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00010 0.00012 -0.00008 -0.00013 0.00021 -0.00015 -0.00008 0.00023 0.00003 0.00003 -0.00007 -0.00004 0.00011 -0.00007 -0.00100 -0.00155 -0.00079 -0.00134 0.00118 0.00072 0.00064 0.00018 -0.00152 -0.00086 -0.00105 -0.00038 0.00015 0.00051 -0.00044 -0.00008 -0.00034 -0.00046 0.00006 -0.00006 0.00062 0.00031 0.00011 -0.00020 0.00230 0.00128 0.00155 0.00053 -0.00263 0.00081 -0.00179 0.00164 -0.00156 -0.00056 -0.00143 -0.00043 -0.00001 0.00002 -0.00015 -0.00013 0.00082 0.00102 0.00046 0.00067 0.00251 0.00309 -0.00101 -0.00043 -0.00010 -0.00019 0.00020 0.00011 0.00002 0.00005 -0.00001 0.00002 0.00015 -0.00005 -0.00038 -0.00058 0.00003 0.00001 0.00013 0.00011 3.66138 2.37535 2.44583 2.43078 2.80586 2.80174 2.70846 2.65456 2.68917 2.65681 2.87386 2.65757 2.83948 2.65093 2.66411 2.06667 2.69994 2.68368 2.06970 2.68104 2.06857 2.67254 2.06674 2.67792 2.06995 2.06918 2.17264 2.03958 2.07053 1.90273 2.27016 2.11024 1.89328 2.28908 2.10082 1.88540 2.11448 2.28330 1.90850 2.12445 2.25023 2.23881 2.20954 1.83483 2.06578 2.12237 2.09503 2.09453 2.14022 2.04689 2.06358 2.12289 2.09672 2.06018 2.10134 2.12166 2.15171 2.01256 2.11891 2.10960 2.11725 2.05633 2.11436 2.08508 2.08374 2.10298 2.09359 2.08662 -2.52527 0.61967 0.64625 -2.49200 0.00367 -3.13891 -3.12609 0.01452 -0.00675 3.13155 3.12429 -0.02060 3.13753 -0.00177 0.00897 -3.13032 0.00100 -3.14128 -3.13973 0.00117 -3.14088 0.00166 -0.00038 -3.14102 -3.13782 0.00713 0.00750 -3.13073 3.08913 0.00575 -0.05661 -3.13999 3.13994 -0.00494 -0.00090 3.13740 -0.00128 3.14139 3.13948 -0.00103 0.01691 -3.12413 -3.12694 0.01520 0.08362 -3.06151 -3.11782 0.02023 -0.00026 -3.14152 3.14040 -0.00086 0.00063 -3.14050 3.14113 0.00001 3.10607 -0.03605 -0.03224 3.10882 0.00013 3.14126 3.14139 -0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000032 0.003900 0.000710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.310232e-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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 11 11 12 13 13 14 14 15 16 17 17 18 12 10 5 5 15 7 8 11 9 13 10 12 10 14 16 19 15 17 20 18 21 16 22 18 23 24 1.9377 1.2569 1.2943 1.2863 1.4848 1.4826 1.4333 1.4048 1.4231 1.4059 1.5208 1.4063 1.5026 1.4028 1.4097 1.0936 1.4288 1.4202 1.0952 1.4188 1.0946 1.4144 1.0937 1.417 1.0954 1.095 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-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 3 3 4 7 7 8 6 6 9 6 6 10 7 7 10 2 2 8 6 6 16 1 1 8 7 7 17 9 9 18 5 5 12 11 11 15 13 13 18 14 14 17 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 15 15 8 11 11 9 13 13 10 12 12 10 14 14 8 9 9 16 19 19 8 15 15 17 20 20 18 21 21 12 16 16 15 22 22 18 23 23 17 24 24 124.4902 116.8457 118.6401 109.0224 130.0749 120.8991 108.4782 131.151 120.3708 108.0223 121.1579 130.8193 109.3477 121.7183 128.934 128.2777 126.5935 105.1283 118.364 121.6107 120.0252 120.0105 122.6309 117.28 118.2341 121.6322 120.1336 118.0407 120.4038 121.5555 123.2885 115.3184 121.3927 120.8801 121.3139 117.806 121.1422 119.4647 119.3931 120.4938 119.9478 119.5585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 4 4 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 6 6 12 12 6 6 10 10 7 7 14 14 7 7 10 10 6 6 19 19 1 1 8 8 7 7 20 20 9 9 21 21 5 5 12 12 13 13 23 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 15 15 15 15 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 12 16 12 16 9 13 9 13 10 12 10 12 16 19 16 19 10 14 10 14 17 20 17 20 2 9 2 9 1 15 1 15 2 8 2 8 18 21 18 21 15 22 15 22 5 16 5 16 18 23 18 23 17 24 17 24 11 22 11 22 14 24 14 -144.63 35.5931 37.0723 -142.7045 0.1427 -179.8873 -179.1485 0.8215 -0.2994 179.4737 179.0686 -1.1584 179.7587 -0.1304 0.5396 -179.3495 0.0768 -179.9556 -179.8971 0.0706 -179.9948 0.0771 -0.0278 -179.9559 -179.9161 0.3353 0.3405 -179.4081 177.1444 0.2831 -3.1408 -180.002 179.9949 -0.2509 0.0303 179.7845 -0.0727 179.9873 179.8881 -0.0519 0.9224 -179.0581 -179.1867 0.8328 4.6473 -175.589 -178.5801 1.1836 -0.0091 -179.9844 179.92 -0.0552 0.0348 -179.9398 179.9741 -0.0005 177.956 -2.0629 -1.8255 178.1556 0.0056 179.9802 179.9809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.04799999999983 AuxInfo=1/0/N:17,18,13,14,11,16,7,6,9,15,8,12,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s1s8;s7;s9;s5s12;s11s15;s13;s14s17;s11;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.344721 0.000000 3.239792 6.017811 0.000000 3.240950 6.018604 2.167390 0.000000 2.836365 5.501368 1.214065 1.214062 0.000000 4.230412 3.565702 4.920839 4.920869 4.252901 0.000000 5.268234 3.562473 6.341453 6.341548 5.702735 1.478485 0.000000 2.919519 2.433998 4.370258 4.370664 3.717955 1.435847 2.359188 0.000000 4.944162 2.439046 6.697766 6.698137 6.087911 2.361036 1.429656 2.379038 0.000000 3.508406 1.198527 5.656153 5.656734 5.069967 2.408469 2.400615 1.512275 1.505024 0.000000 4.705557 4.826352 4.474017 4.473682 3.814794 1.383761 2.601573 2.456928 3.717746 3.724779 0.000000 1.883014 3.137182 3.125990 3.126540 2.448277 2.426417 3.655501 1.370740 3.732800 2.622238 2.831188 0.000000 6.634118 4.818213 7.452686 7.452624 6.826602 2.601297 1.381936 3.715760 2.442777 3.710931 3.283901 4.960278 0.000000 6.111293 3.125234 8.043541 8.043952 7.453798 3.673691 2.446280 3.736688 1.379374 2.605548 4.980140 5.068359 2.846511 0.000000 2.783369 4.524944 2.310739 2.310740 1.493615 2.761648 4.220068 2.397536 4.705159 3.864107 2.416208 1.415291 5.333577 6.083232 0.000000 4.115235 5.220407 3.216415 3.215930 2.535008 2.409836 3.840981 2.812759 4.720943 4.305197 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2.175091 3.443910 5.419627 7.074261 2.162179 1.093113 6.824558 7.530353 2.498842 5.090336 7.892913 0.000000 8.605730 6.273098 9.595072 9.595026 8.986542 4.745814 3.383209 5.728649 3.867834 5.354952 5.410603 7.038600 2.163216 3.425626 7.493010 6.817069 1.091318 2.153708 5.077533 2.488716 4.327380 7.496672 0.000000 8.263522 5.258634 10.004431 10.004715 9.413044 5.330427 3.875238 5.742869 3.381699 4.755276 6.443704 7.107657 3.429046 2.164725 7.977498 7.716140 2.154833 1.090546 6.509669 4.320980 2.502040 8.617141 2.481589 0.000000 0.7498313 0.2184878 0.1735547 -9.99536 -9.98836 -9.95906 -9.95678 -9.94830 -9.94709 -9.94584 -9.93686 -9.93614 -9.93504 -9.93349 -9.93237 -1.19460 -1.02526 -1.01090 -0.86169 -0.82933 -0.79019 -0.77515 -0.73259 -0.71551 -0.70731 -0.65331 -0.63860 -0.58902 -0.57645 -0.55092 -0.53312 -0.51639 -0.50533 -0.48795 -0.46441 -0.46156 -0.45632 -0.43567 -0.42454 -0.42213 -0.42038 -0.41409 -0.39630 -0.38489 -0.37673 -0.35899 -0.35819 -0.34428 -0.33055 -0.31787 -0.30079 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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|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|V|V|V|V|V|V -18.81835 -18.81835 -18.78375 -14.23981 -10.01305 -9.99536 -9.98836 -9.95906 -9.95678 -9.94830 -9.94709 -9.94584 -9.93686 -9.93614 -9.93504 -9.93349 -9.93237 -1.19460 -1.02526 -1.01090 -0.86169 -0.82933 -0.79019 -0.77515 -0.73259 -0.71551 -0.70731 -0.65331 -0.63860 -0.58902 -0.57645 -0.55092 -0.53312 -0.51639 -0.50533 -0.48795 -0.46441 -0.46156 -0.45632 -0.43567 -0.42454 -0.42213 -0.42038 -0.41409 -0.39630 -0.38489 -0.37673 -0.35899 -0.35819 -0.34428 -0.33055 -0.31787 -0.30079 -0.28984 -0.27249 -0.27112 -0.26368 -0.26252 -0.24883 -0.23017 -0.22744 -0.13597 -0.12490 -0.09553 -0.06245 -0.04872 -0.03587 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-134.6649 -34.3155 -13.9718 -39.0605 -961.1880 -1020.7328 -289.7579 2.8614 -1.0282 -63.0245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.04799999999983 AuxInfo=1/0/N:17,18,13,14,11,16,7,6,9,15,8,12,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s1s8;s7;s9;s5s12;s11s15;s13;s14s17;s11;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.212456 0.000000 4.448359 6.812004 0.000000 3.051241 5.859546 2.283773 0.000000 3.313645 5.741000 1.294347 1.286336 0.000000 4.259867 3.611688 4.964258 5.063198 4.283727 0.000000 5.251023 3.598342 6.437673 6.468268 5.751145 1.482562 0.000000 2.908295 2.502207 4.745821 4.335228 3.813979 1.433279 2.374335 0.000000 4.868958 2.467693 7.047583 6.708288 6.192454 2.358078 1.423081 2.400767 0.000000 3.411414 1.256901 6.198273 5.559006 5.212864 2.390822 2.387459 1.520836 1.502636 0.000000 4.818307 4.899029 4.166083 4.758488 3.768182 1.404753 2.617799 2.468906 3.732636 3.731236 0.000000 1.937656 3.219684 3.626523 2.979154 2.564076 2.473440 3.711836 1.406341 3.787628 2.662127 2.882401 0.000000 6.648202 4.868817 7.412494 7.667897 6.863327 2.630157 1.405901 3.753723 2.454549 3.721125 3.312148 5.039896 0.000000 6.019641 3.134521 8.445927 8.059282 7.585972 3.698121 2.468182 3.779466 1.402762 2.622002 5.020813 5.141159 2.871458 0.000000 2.963361 4.614958 2.369714 2.385371 1.484753 2.803118 4.266990 2.420964 4.751166 3.898108 2.456478 1.428762 5.401072 6.151884 0.000000 4.284318 5.290194 2.778113 3.539612 2.449702 2.417041 3.848961 2.810528 4.729363 4.307246 1.409689 2.479328 4.700198 6.101526 1.414368 0.000000 7.532637 5.228171 8.757134 8.878811 8.146431 3.863679 2.425381 4.746970 2.797340 4.283438 4.708152 6.120650 1.420153 2.461983 6.666758 6.076834 0.000000 7.271424 4.530485 9.211194 9.052314 8.460819 4.278081 2.818213 4.761743 2.419063 3.866006 5.406992 6.166493 2.471104 1.418779 6.984582 6.667079 1.417045 0.000000 5.911710 5.796547 4.817486 5.669860 4.623280 2.186282 2.939456 3.469374 4.267611 4.575052 1.093630 3.975976 3.150236 5.405284 3.444732 2.173960 4.563783 5.512442 0.000000 7.195775 5.782879 7.299386 7.813068 6.906107 2.961610 2.188876 4.298375 3.457723 4.575627 3.160477 5.432614 1.095220 3.966586 5.512411 4.562233 2.185864 3.459912 2.644426 0.000000 6.109845 2.961566 9.036912 8.448174 8.101040 4.527805 3.458182 4.310075 2.172595 2.909732 5.904743 5.567201 3.965985 1.094630 6.730741 6.868713 3.462197 2.199235 6.389372 5.061156 0.000000 5.114981 6.375439 2.440075 3.745800 2.587113 3.421861 4.784768 3.903183 5.768596 5.400343 2.187680 3.450254 5.464429 7.119671 2.154006 1.093683 6.875254 7.589717 2.525405 5.140654 7.924267 0.000000 8.601817 6.316542 9.576326 9.822455 9.041161 4.788180 3.419335 5.780565 3.892633 5.377658 5.455413 7.131074 2.178758 3.448530 7.575550 6.857416 1.095360 2.175188 5.122062 2.508775 4.362713 7.561349 0.000000 8.195008 5.281913 10.297549 10.095945 9.534504 5.371671 3.913033 5.800607 3.416439 4.787290 6.495601 7.198846 3.456146 2.182408 8.062572 7.761954 2.176646 1.094955 6.561489 4.353831 2.538288 8.680313 2.494801 0.000000 0.6507594 0.2211074 0.1667515 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= 188 188 188 188 188 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7140 NPrTT= 37237 LenC2= 6405 LenP2D= 21820. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 1.70D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 187 187 187 187 187 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -791.320587378588 -790.731089363622 0.589498014966 -789.482240439648 1.248848923974 -791.522640403414 -2.040399963766 -791.657519914377 -0.134879510963 -791.676154812980 -0.018634898603 -791.688469228572 -0.012314415592 -791.689493437446 -0.001024208874 -791.689586034407 -0.000092596961 -791.689612117498 -0.000026083090 -791.689627202808 -0.000015085311 -791.689649172027 -0.000021969219 -791.689663556224 -0.000014384196 -791.689664880124 -0.000001323900 -791.689664977253 -0.000000097129 -791.689665003602 -0.000000026350 -791.689665005000 -0.000000001397 -791.689665005173 -0.000000000173 -791.689665005168 0.000000000005 -791.689665005187 -0.000000000020 -791.689665005 20 7.804016338323e+02 -4.160673725832e+03 1.429346677663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030537. IVT= 132661 IEndB= 132661 NGot= 402653184 MDV= 227273243 LenX= 227273243 LenY= 227235553 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.13348673e+00 1.83493437e+00 1.06864104e-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 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.001349145 -0.033697219 -0.001932923 -0.005551707 -0.089254630 -0.005138174 -0.043456105 -0.001568586 -0.090533338 -0.043535045 -0.011878091 0.089732585 0.070972869 0.031651707 0.001844929 0.007188743 -0.014801226 -0.000853860 -0.011434814 -0.014307784 -0.000843850 0.014623413 0.006738161 0.000409538 -0.012735549 0.008177255 0.000461822 0.007463642 0.084688167 0.004894822 -0.003075026 0.010760288 0.000609195 -0.015012990 0.009633125 0.000516277 0.006084357 0.009347535 0.000522292 0.012048703 -0.008523039 -0.000458951 0.004117339 -0.007765727 -0.000460815 -0.004759514 0.011809830 0.000691022 0.002264335 0.016414921 0.000934018 0.009591870 -0.014353872 -0.000797279 0.000495069 0.002965184 0.000182017 -0.000720031 0.004983389 0.000284923 -0.000100347 -0.002484967 -0.000148299 -0.001738667 0.000060437 -0.000002452 0.002623600 0.001408911 0.000078814 0.003296711 -0.000003770 0.000007688 0.090533338 0.025109509 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -791.719825865856 -791.719908877527 -0.000083011671 -791.719908539098 0.000000338429 -791.719909354163 -0.000000815066 -791.719909650034 -0.000000295871 -791.719909992373 -0.000000342338 -791.719910005471 -0.000000013098 -791.719910005993 -0.000000000522 -791.719910006110 -0.000000000116 -791.719910006113 -0.000000000003 -791.719910006137 -0.000000000024 -791.719910006 11 7.792467920649e+02 -4.124301648642e+03 1.412004558837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030537. IVT= 132661 IEndB= 132661 NGot= 402653184 MDV= 227273243 LenX= 227273243 LenY= 227235553 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= 18721 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 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 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 V V V V V V -18.812569 -18.809233 -18.785885 -14.221541 -10.018788 -10.009640 -9.999945 -9.968498 -9.963125 -9.959828 -9.954786 -9.954191 -9.946561 -9.946017 -9.943779 -9.943152 -9.942212 -1.120246 -0.978989 -0.964742 -0.857701 -0.825726 -0.781906 -0.775727 -0.734310 -0.715801 -0.707141 -0.654047 -0.640276 -0.590869 -0.576277 -0.552385 -0.533292 -0.500255 -0.490959 -0.485594 -0.466532 -0.454009 -0.445361 -0.434828 -0.425692 -0.422766 -0.417383 -0.414480 -0.393222 -0.385971 -0.367840 -0.359773 -0.354056 -0.348502 -0.335622 -0.314600 -0.294493 -0.284676 -0.269471 -0.264668 -0.261630 -0.251807 -0.247646 -0.236190 -0.225460 -0.151866 -0.139187 -0.095781 -0.071001 -0.065949 -0.040251 -0.019659 0.043536 0.052326 0.057891 0.063209 0.073219 0.076140 0.080558 0.094425 0.099174 0.103068 0.114384 0.133552 0.145478 0.146534 0.159892 0.168839 0.185459 0.188926 0.200782 0.207510 0.216065 0.230361 0.233544 0.249466 0.253359 0.255238 0.270450 0.274352 0.279302 0.292893 0.295617 0.309005 0.321839 0.324273 0.331859 0.334871 0.337502 0.344117 0.348365 0.352226 0.354474 0.359325 0.361081 0.371359 0.384271 0.390856 0.398660 0.413674 0.416972 0.428231 0.430195 0.438834 0.442132 0.465454 0.471990 0.482855 0.488345 0.501126 0.507754 0.518510 0.533969 0.538318 0.547640 0.561487 0.578065 0.581116 0.591839 0.604412 0.615877 0.627798 0.645632 0.679952 0.707373 0.711528 0.738314 0.756721 0.764681 0.775659 0.802135 0.817004 0.828989 0.839001 0.844515 0.878690 0.899575 0.916505 0.928881 0.955718 0.978881 0.981210 1.023945 1.032861 1.094966 1.118300 1.131756 1.143074 1.157910 1.184407 1.194810 1.225385 1.275202 1.339034 1.387025 1.434359 1.548611 1.695712 1.712192 8.568152 22.200454 22.407320 22.484111 22.529186 22.554822 22.573986 22.590822 22.633127 22.672210 22.691233 22.701097 22.753880 22.780613 31.324925 41.443718 41.527463 41.538358 29.116546 29.116889 29.116262 22.046969 15.954452 15.956348 15.954311 15.952170 15.954108 15.951468 15.951846 15.953852 15.954584 15.955985 15.953301 15.951912 15.956037 2.496335 2.653134 2.819918 1.516830 1.503900 1.263262 1.371177 1.664773 1.689035 1.479458 1.888316 1.597698 1.787537 1.591030 1.491151 1.615567 2.144720 1.404838 1.577507 1.848382 1.610229 2.164481 1.402659 1.414673 1.307620 1.075550 1.410733 2.051152 1.494544 1.170730 1.549007 1.344791 1.468496 1.488376 1.009219 1.258746 1.859144 2.115500 1.309104 2.003996 1.246742 1.557607 1.921175 2.187513 2.040179 2.207959 1.634218 1.521234 1.558630 1.670249 1.789051 1.784447 0.291016 0.928063 1.000303 1.925295 1.096787 1.755866 1.868115 1.237487 1.262778 1.440718 1.833273 1.400861 1.639531 1.749641 2.028433 1.675079 1.758192 1.592957 1.881554 1.549901 1.722341 1.761692 1.569486 1.644977 1.270340 2.081180 1.555036 1.298614 1.493732 1.517705 1.976512 1.372333 2.011689 2.136013 1.856087 1.523334 1.768252 1.584443 1.598931 2.297248 1.699104 2.081661 1.503576 2.073940 1.774638 2.101842 1.543507 2.089992 1.609918 1.847559 2.124404 1.411590 1.297221 1.945063 2.113977 1.840882 2.111092 2.000171 1.762396 2.447122 2.144705 2.009075 2.864178 2.382723 2.465293 2.230653 2.983808 2.956798 2.483268 2.549521 2.740149 2.538690 2.162819 2.367001 2.444999 2.494895 2.377424 2.362126 2.547996 2.208850 2.423673 2.463156 2.539635 2.803311 2.805576 2.844384 2.873542 2.871580 2.901436 2.815316 2.958875 2.787751 2.698108 3.020136 2.774840 2.914788 2.769363 2.849937 3.212230 2.923103 3.716868 2.979933 2.872770 4.971533 5.299968 5.210218 3.669522 57.408936 57.406781 57.412582 57.407843 57.402634 57.405936 57.411859 57.393457 57.389702 57.394266 57.398053 57.383634 57.380039 80.066933 105.851591 105.839862 105.840669 7.792467920649D+02 PT4984S 2018-03-16T04:22:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O O O N C C C C C C C C C C C C C H H H H H H 0.124794 -0.088335 -0.125799 -0.125832 -0.043209 0.318064 0.296823 0.260888 0.225081 -0.261493 -0.420346 -0.604767 -0.395275 -0.425421 0.535544 -0.367817 -0.220820 -0.227895 0.262998 0.253107 0.282989 0.264223 0.239240 0.243257 0.00000 -10.00964 -9.99994 -9.96850 -9.96312 -9.95983 -9.95479 -9.95419 -9.94656 -9.94602 -9.94378 -9.94315 -9.94221 -1.12025 -0.97899 -0.96474 -0.85770 -0.82573 -0.78191 -0.77573 -0.73431 -0.71580 -0.70714 -0.65405 -0.64028 -0.59087 -0.57628 -0.55239 -0.53329 -0.50026 -0.49096 -0.48559 -0.46653 -0.45401 -0.44536 -0.43483 -0.42569 -0.42277 -0.41738 -0.41448 -0.39322 -0.38597 -0.36784 -0.35977 -0.35406 -0.34850 -0.33562 -0.31460 -0.29449 -0.28468 -0.26947 -0.26467 -0.26163 -0.25181 -0.24765 -0.23619 -0.22546 -0.15187 -0.13919 -0.09578 -0.07100 -0.06595 -0.04025 -0.01966 0.04354 0.05233 0.05789 0.06321 0.07322 0.07614 0.08056 0.09443 0.09917 0.10307 0.11438 0.13355 0.14548 0.14653 0.15989 0.16884 0.18546 0.18893 0.20078 0.20751 0.21606 0.23036 0.23354 0.24947 0.25336 0.25524 0.27045 0.27435 0.27930 0.29289 0.29562 0.30901 0.32184 0.32427 0.33186 0.33487 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-0.03700 -0.07947 0.78322 -0.40432 0.12311 -0.09428 0.20602 1.01104 -0.43300 -0.21563 1.11377 0.00850 0.24291 1.02547 -0.25279 -0.32503 0.63377 0.05294 0.41433 -1.32815 0.18533 -0.17960 -0.10743 1.05860 -0.20999 0.63200 0.68351 -2.78111 0.91903 -0.52229 0.04968 -0.44174 0.13848 0.91196 -0.29628 1.19410 -0.34737 -0.28176 -0.13838 0.26572 0.20957 -0.24168 -0.39659 -0.17134 -0.45872 0.61438 -0.61657 -0.69268 0.60961 -0.06344 0.08399 -0.16109 -0.06397 0.29002 -1.89167 2.07311 0.35679 -1.26626 -1.25528 -0.93702 -1.14648 -1.90806 -0.40985 -1.25736 -1.26061 -2.36807 0.00389 -0.00506 -0.07306 0.37574 -0.04047 -0.04380 0.04507 0.05438 -0.06366 -0.04127 -0.05526 0.02114 0.01436 -0.09617 -0.03807 0.03917 -0.02347 -0.01393 -0.00156 0.00168 0.00445 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21779 0.79621 1.34216 0.95588 1.34351 0.44868 0.19163 0.51300 0.02476 0.01399 0.01843 1.13257 0.85906 0.98259 0.86771 1.35194 1.06330 0.93922 0.39289 0.19797 0.33704 1.13278 0.85881 0.99256 0.93132 1.25539 0.99942 1.02596 0.38918 0.28398 0.32648 1.13279 0.85877 0.99488 0.93521 1.28376 0.99444 0.99853 0.39521 0.26677 0.30833 1.15965 0.83050 0.89147 0.65604 0.99687 0.95457 0.95909 0.17617 0.15490 0.22272 1.17438 0.81367 0.75856 0.47104 0.91931 0.92675 0.74801 -0.15429 -0.19675 0.20906 1.17433 0.81373 0.75370 0.44383 0.90778 0.93328 0.77362 -0.10398 -0.19761 0.21786 1.17430 0.81372 0.74499 0.48377 0.90687 0.90805 0.80102 -0.16913 -0.12569 0.21733 1.17432 0.81373 0.75098 0.47311 0.92425 0.90915 0.78590 -0.04712 -0.24648 0.23271 1.17460 0.81363 0.78999 0.34554 0.91702 0.87071 0.68923 0.40005 0.08322 0.17383 1.17433 0.81402 0.74838 0.56922 0.91427 0.94904 0.76727 0.10289 0.14282 0.23352 1.17447 0.81382 0.72783 0.87203 0.92467 0.81787 0.78993 0.24299 -0.04243 0.26272 1.17437 0.81402 0.75150 0.55881 0.91500 0.94622 0.75508 0.04323 0.18555 0.23350 1.17439 0.81398 0.75559 0.58145 0.91872 0.96231 0.72685 0.06414 0.20576 0.20897 1.17435 0.81394 0.76250 0.36116 0.77848 0.93620 0.86172 -0.06785 -0.37250 0.19822 1.17441 0.81398 0.75911 0.56848 0.94614 0.92597 0.73036 0.11996 0.11368 0.21391 1.17445 0.81411 0.75988 0.52828 0.92705 0.92993 0.73393 0.06269 0.05115 0.23490 1.17443 0.81414 0.75753 0.53220 0.94448 0.90895 0.74504 0.14068 -0.03433 0.23938 0.51325 0.22435 0.51480 0.23479 0.51127 0.20233 0.50621 0.20753 0.51433 0.24720 0.51406 0.24290 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O O O N C C C C C C C C C C C C C H H H H H H 0.133966 -0.124293 -0.195873 -0.168681 -0.001988 0.330262 0.283471 0.244758 0.229445 -0.257811 -0.415765 -0.583914 -0.377289 -0.412158 0.553775 -0.366001 -0.216370 -0.222502 0.262396 0.250406 0.286399 0.286260 0.238465 0.243041 0.00000 2.65674570e+00 1.70308907e+00 1.78730102e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7528 4.3288 0.0454 8.0213 -117.0347 -107.3057 -114.4433 4.0146 0.2582 2.4368 -4.1068 5.6222 -1.5154 4.0146 0.2582 2.4368 288.3963 106.0627 4.7591 23.1936 14.1651 1.5181 11.5938 15.6595 3.5553 -10.4841 -5456.9908 -1593.9928 -155.5913 -57.4344 -1.5342 -60.8812 2.1980 -5.3946 -3.3975 -1075.8476 -971.2289 -314.7365 48.7268 -4.7743 -52.0820 0 -791.71991 5.091E-9 6.457E-5 -3.0533232,4.1799766,-1.1266534,2.9847328,0.191952,1.811733 C01 [X(C13H6Br1N1O3)] 2.6567457 1.7030891 0.017873 @ 0.000039348 0.000035984 -0.000089411 -0.000016706 -0.000155979 -0.000048104 0.000046311 -0.000079747 0.000074376 0.000006594 0.000014809 0.000009101 -0.000030828 0.000132953 -0.000114327 -0.000115591 0.000026590 -0.000124410 0.000020156 -0.000011372 0.000054317 0.000047015 -0.000058871 -0.000026872 -0.000058381 0.000029938 -0.000027294 0.000014911 0.000189250 0.000061104 0.000083632 0.000014898 0.000025467 -0.000007021 -0.000077707 0.000221842 0.000022199 -0.000011742 0.000021228 0.000068732 0.000009964 -0.000003521 0.000044744 0.000068753 0.000027355 -0.000177046 -0.000115406 -0.000043448 -0.000024657 0.000039993 -0.000000519 -0.000005856 -0.000066601 -0.000001467 0.000028343 -0.000006524 0.000007494 -0.000001790 0.000011734 -0.000001373 -0.000014250 -0.000010090 0.000002117 0.000011056 0.000007600 -0.000021331 0.000010290 -0.000000678 -0.000003663 0.000008796 0.000012250 0.000001341 298.04799999999983 AuxInfo=1/0/N:17,18,13,14,11,16,7,6,9,15,8,12,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s1s8;s7;s9;s5s12;s11s15;s13;s14s17;s11;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000271252 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H6BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.04799999999983 0 1 AuxInfo=1/0/N:17,18,13,14,11,16,7,6,9,15,8,12,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s1s8;s7;s9;s5s12;s11s15;s13;s14s17;s11;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10158.inp" -scrdir="/scratch/" chk=000271252-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000362 0.000096 0.009185 0.002482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.355336e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1141.3304191660 193 451 193 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.04799999999983 AuxInfo=1/0/N:17,18,13,14,11,16,7,6,9,15,8,12,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s1s8;s7;s9;s5s12;s11s15;s13;s14s17;s11;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.212456 0.000000 4.448359 6.812004 0.000000 3.051240 5.859546 2.283773 0.000000 3.313645 5.741000 1.294347 1.286336 0.000000 4.259867 3.611688 4.964257 5.063197 4.283727 0.000000 5.251023 3.598341 6.437673 6.468268 5.751145 1.482563 0.000000 2.908295 2.502208 4.745820 4.335227 3.813978 1.433279 2.374335 0.000000 4.868959 2.467693 7.047583 6.708288 6.192454 2.358078 1.423080 2.400768 0.000000 3.411414 1.256901 6.198272 5.559005 5.212864 2.390822 2.387459 1.520837 1.502637 0.000000 4.818307 4.899028 4.166083 4.758488 3.768181 1.404753 2.617800 2.468905 3.732636 3.731236 0.000000 1.937656 3.219684 3.626523 2.979154 2.564077 2.473440 3.711836 1.406340 3.787629 2.662126 2.882400 0.000000 6.648203 4.868817 7.412494 7.667897 6.863327 2.630157 1.405901 3.753724 2.454549 3.721125 3.312148 5.039895 0.000000 6.019642 3.134522 8.445927 8.059282 7.585972 3.698121 2.468182 3.779467 1.402762 2.622003 5.020813 5.141159 2.871458 0.000000 2.963361 4.614958 2.369714 2.385371 1.484753 2.803117 4.266990 2.420963 4.751166 3.898107 2.456477 1.428762 5.401071 6.151884 0.000000 4.284317 5.290194 2.778112 3.539612 2.449701 2.417041 3.848961 2.810527 4.729363 4.307246 1.409689 2.479328 4.700198 6.101526 1.414367 0.000000 7.532637 5.228171 8.757133 8.878811 8.146431 3.863679 2.425381 4.746970 2.797340 4.283438 4.708152 6.120649 1.420153 2.461982 6.666758 6.076834 0.000000 7.271424 4.530484 9.211194 9.052314 8.460819 4.278081 2.818213 4.761743 2.419062 3.866006 5.406992 6.166492 2.471104 1.418778 6.984582 6.667079 1.417045 0.000000 5.911710 5.796548 4.817485 5.669860 4.623279 2.186282 2.939457 3.469374 4.267612 4.575052 1.093631 3.975976 3.150236 5.405284 3.444732 2.173961 4.563783 5.512442 0.000000 7.195775 5.782879 7.299386 7.813068 6.906107 2.961610 2.188876 4.298375 3.457723 4.575627 3.160477 5.432614 1.095220 3.966586 5.512411 4.562233 2.185864 3.459911 2.644426 0.000000 6.109845 2.961565 9.036911 8.448173 8.101040 4.527805 3.458181 4.310075 2.172594 2.909732 5.904742 5.567201 3.965985 1.094630 6.730740 6.868713 3.462196 2.199234 6.389372 5.061155 0.000000 5.114980 6.375438 2.440075 3.745800 2.587113 3.421861 4.784768 3.903182 5.768596 5.400342 2.187680 3.450254 5.464428 7.119671 2.154006 1.093682 6.875254 7.589716 2.525404 5.140653 7.924267 0.000000 8.601817 6.316542 9.576326 9.822455 9.041161 4.788180 3.419335 5.780565 3.892632 5.377658 5.455413 7.131073 2.178758 3.448530 7.575549 6.857416 1.095360 2.175188 5.122062 2.508775 4.362713 7.561348 0.000000 8.195008 5.281914 10.297549 10.095945 9.534504 5.371672 3.913033 5.800608 3.416439 4.787291 6.495601 7.198846 3.456146 2.182408 8.062572 7.761954 2.176646 1.094955 6.561489 4.353831 2.538289 8.680313 2.494801 0.000000 C13H6BrNO3 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 0 298.04799999999983 AuxInfo=1/0/N:17,18,13,14,11,16,7,6,9,15,8,12,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s1s8;s7;s9;s5s12;s11s15;s13;s14s17;s11;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6507595 0.2211074 0.1667515 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= 37237 LenC2= 6405 LenP2D= 21820. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 1.70D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 187 187 187 187 187 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -791.340382557548 -790.663392387163 0.676990170385 -789.331457719876 1.331934667287 -791.497271432579 -2.165813712703 -791.677226956784 -0.179955524205 -791.693320381143 -0.016093424360 -791.715176701671 -0.021856320528 -791.716859984166 -0.001683282495 -791.719683147460 -0.002823163294 -791.719865693223 -0.000182545763 -791.719880443580 -0.000014750357 -791.719882668434 -0.000002224854 -791.719882876864 -0.000000208430 -791.719883169116 -0.000000292251 -791.719883270631 -0.000000101515 -791.719883306255 -0.000000035624 -791.719883310205 -0.000000003950 -791.719883310690 -0.000000000484 -791.719883310749 -0.000000000060 -791.719883310777 -0.000000000028 -791.719883311 20 7.792469946896e+02 -4.124302396475e+03 1.412005099309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=179030849. IVT= 132973 IEndB= 132973 NGot= 402653184 MDV= 227272931 LenX= 227272931 LenY= 227235241 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652747 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=178905390. 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 1.07D-14 1.33D-09 XBig12= 1.15D+03 1.65D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.07D-14 1.33D-09 XBig12= 5.18D+02 4.57D+00. 72 vectors produced by pass 2 Test12= 1.07D-14 1.33D-09 XBig12= 1.95D+00 1.69D-01. 72 vectors produced by pass 3 Test12= 1.07D-14 1.33D-09 XBig12= 2.92D-03 7.62D-03. 67 vectors produced by pass 4 Test12= 1.07D-14 1.33D-09 XBig12= 1.34D-06 1.05D-04. 25 vectors produced by pass 5 Test12= 1.07D-14 1.33D-09 XBig12= 1.43D-10 1.10D-06. 3 vectors produced by pass 6 Test12= 1.07D-14 1.33D-09 XBig12= 2.28D-14 3.00D-08. 1 vectors produced by pass 7 Test12= 1.07D-14 1.33D-09 XBig12= 1.53D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 385 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.691 -2.656 201.088 -0.212 -4.559 67.679 632.643 11.629 530.816 -5.152 -41.800 127.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1468.500S 2018-03-16T04:29:09.000+01:00 -18.81257 -18.80923 -18.78588 -14.22154 -10.01878 -10.00963 -9.99995 -9.96849 -9.96312 -9.95981 -9.95478 -9.95418 -9.94655 -9.94601 -9.94377 -9.94314 -9.94220 -1.12025 -0.97898 -0.96474 -0.85769 -0.82572 -0.78190 -0.77572 -0.73431 -0.71580 -0.70713 -0.65404 -0.64027 -0.59086 -0.57627 -0.55238 -0.53329 -0.50025 -0.49095 -0.48559 -0.46653 -0.45400 -0.44536 -0.43482 -0.42569 -0.42276 -0.41738 -0.41448 -0.39322 -0.38597 -0.36783 -0.35977 -0.35404 -0.34850 -0.33562 -0.31459 -0.29449 -0.28468 -0.26947 -0.26467 -0.26163 -0.25180 -0.24765 -0.23619 -0.22545 -0.15186 -0.13919 -0.09578 -0.07100 -0.06595 -0.04025 -0.01966 0.04354 0.05237 0.05792 0.06322 0.07323 0.07617 0.08056 0.09443 0.09917 0.10307 0.11438 0.13355 0.14548 0.14652 0.15989 0.16883 0.18546 0.18891 0.20080 0.20751 0.21605 0.23039 0.23357 0.24947 0.25340 0.25530 0.27045 0.27436 0.27932 0.29291 0.29562 0.30899 0.32185 0.32430 0.33186 0.33486 0.33750 0.34411 0.34839 0.35221 0.35447 0.35938 0.36106 0.37137 0.38431 0.39085 0.39864 0.41368 0.41701 0.42824 0.43020 0.43885 0.44220 0.46548 0.47200 0.48285 0.48831 0.50113 0.50774 0.51852 0.53399 0.53833 0.54764 0.56148 0.57805 0.58110 0.59184 0.60441 0.61587 0.62781 0.64562 0.67995 0.70737 0.71154 0.73832 0.75673 0.76469 0.77563 0.80214 0.81702 0.82902 0.83902 0.84451 0.87870 0.89957 0.91649 0.92889 0.95571 0.97888 0.98134 1.02392 1.03291 1.09497 1.11832 1.13175 1.14309 1.15796 1.18435 1.19474 1.22539 1.27520 1.33902 1.38703 1.43435 1.54862 1.69571 1.71217 8.56808 22.20046 22.40733 22.48412 22.52919 22.55483 22.57399 22.59083 22.63313 22.67222 22.69124 22.70111 22.75389 22.78062 31.32492 41.44372 41.52746 41.53836 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O O O N C C C C C C C C C C C C C H H H H H H 0.134033 -0.124217 -0.195870 -0.168697 -0.001975 0.330535 0.283381 0.245621 0.229611 -0.258321 -0.415792 -0.584218 -0.377298 -0.412367 0.553356 -0.365805 -0.216359 -0.222493 0.262375 0.250398 0.286413 0.286210 0.238455 0.243024 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 17 18 Br O O O N C C C C C C C C C C C C C 0.134033 -0.124217 -0.195870 -0.168697 -0.001975 0.330535 0.283381 0.245621 0.229611 -0.258321 -0.153417 -0.584218 -0.126900 -0.125954 0.553356 -0.079595 0.022096 0.020531 0.00000 2.87806336e+00 1.29440735e+00 -6.20827722e-03 3.11690814e+02 -2.65646149e+00 2.01087751e+02 -2.11991603e-01 -4.55931325e+00 6.76793279e+01 -6.1626 -0.9472 -0.0002 0.0003 0.0004 4.2850 49.4936 51.8207 59.1710 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.4926 51.8194 59.1707 123.4573 126.3836 155.6865 160.9098 212.6691 226.8873 254.9386 288.0727 302.1040 338.7867 413.3343 435.5763 482.5076 497.2704 512.3000 534.3445 576.6961 608.5876 648.0548 649.5224 663.1456 705.4388 740.5049 754.8022 757.8333 781.0407 831.7607 838.2791 856.0782 904.7236 932.0277 972.3735 975.2583 1002.8597 1006.0943 1034.5530 1081.6474 1114.3998 1142.8080 1152.6018 1174.0849 1187.4205 1209.1651 1255.6480 1295.8772 1350.3824 1368.6632 1386.2299 1416.0196 1435.9764 1452.1156 1468.3448 1566.7825 1587.3822 1605.3816 1611.1592 1640.7731 3135.5720 3146.6101 3157.6416 3158.7888 3172.2471 3180.6080 9.8292 12.4360 9.8482 8.1658 5.0086 7.0634 16.5377 6.5087 7.9120 16.2808 6.8859 8.8229 8.1618 3.4708 4.8426 7.3928 3.7918 7.3780 7.6841 8.3138 5.2366 6.6544 7.9969 5.9167 4.5891 8.7391 7.2992 1.7617 2.7005 7.7692 3.9754 1.5143 1.5428 8.3370 1.4427 1.4114 1.3633 3.9590 2.6978 2.7050 3.2051 1.9832 1.8524 1.2492 2.0793 11.4813 2.2788 1.7471 4.9153 5.3930 6.2805 3.1060 4.2484 2.6423 4.0143 7.6776 7.9112 7.1637 7.6456 11.4479 1.0868 1.0903 1.0922 1.0924 1.1004 1.0961 0.0142 0.0197 0.0203 0.0733 0.0471 0.1009 0.2523 0.1734 0.2400 0.6234 0.3367 0.4744 0.5519 0.3494 0.5413 1.0141 0.5524 1.1409 1.2927 1.6291 1.1427 1.6466 1.9877 1.5330 1.3455 2.8234 2.4502 0.5961 0.9706 3.1668 1.6459 0.6538 0.7440 4.2670 0.8037 0.7909 0.8078 2.3611 1.7013 1.8646 2.3451 1.5260 1.4499 1.0146 1.7273 9.8904 2.1168 1.7286 5.2809 5.9522 7.1107 3.6694 5.1614 3.2827 5.0994 11.1044 11.7451 10.8779 11.6933 18.1582 6.2954 6.3603 6.4160 6.4219 6.5243 6.5329 2.6210 1.2696 0.8845 0.5865 2.6576 0.9548 0.8319 0.2515 0.5400 0.8037 0.1576 2.7586 4.1509 0.4099 5.3815 1.3381 1.0813 5.2069 3.6940 12.0614 0.7867 12.1403 4.9264 8.8712 1.1126 15.4199 9.2420 65.4317 34.1475 16.5918 4.7166 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