Gaussian 09 GINC-KIMIK2068 CBGUSER 000229547 EM64L-G09RevD.01 5-Jan-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 276.0638999999998 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,6,7,8,9,11,5,3,4,10,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:30BrO1C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s6;s4s7;s2s4;s1s10;s5;s5;s11;s12;s13;s15s16;s6;s7;s8;s9;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-738.inp" -scrdir="/scratch/" chk=000229547.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 000229547 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 R30 R31 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 11 10 5 6 7 8 9 10 12 13 8 18 9 19 20 21 11 14 22 15 23 16 24 25 26 27 17 28 17 29 30 1.9798 1.2095 1.4822 1.4034 1.4031 1.4019 1.4056 1.4924 1.4025 1.4025 1.3959 1.0898 1.3947 1.0898 1.0913 1.0938 1.5345 1.5116 1.1131 1.3975 1.0892 1.3976 1.0888 1.098 1.1041 1.0995 1.3988 1.0891 1.3987 1.089 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 5 5 6 8 8 9 3 3 12 3 3 8 3 3 9 4 4 6 4 4 7 2 2 4 1 1 1 10 10 14 5 5 15 5 5 16 11 11 11 25 25 26 12 12 17 13 13 17 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 6 7 7 9 10 10 12 13 13 8 18 18 9 19 19 6 20 20 7 21 21 4 11 11 10 14 22 14 22 22 15 23 23 16 24 24 25 26 27 26 27 27 17 28 28 17 29 29 16 30 30 120.013 120.0538 119.9327 119.6431 122.9137 117.4321 119.9157 119.9835 120.1008 120.1252 119.7771 120.0972 119.8307 119.9283 120.2396 120.0947 120.7752 119.1229 120.3632 119.3479 120.2874 122.0281 120.9471 116.977 105.9754 110.4838 105.6915 111.569 111.9128 110.9304 119.7865 119.9684 120.2452 119.7857 119.9909 120.2233 112.3125 111.4779 111.2269 107.3113 107.5626 106.6651 120.1724 119.8362 119.9914 120.1727 119.8457 119.9816 119.9819 120.0061 120.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 6 6 7 7 5 5 7 7 5 5 6 6 9 9 10 10 8 8 10 10 8 8 9 9 3 3 13 13 3 3 12 12 3 3 18 18 3 3 19 19 2 2 2 4 4 4 1 1 1 10 10 10 22 22 22 5 5 23 23 5 5 24 24 12 12 28 28 13 13 29 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 13 12 13 8 18 8 18 9 19 9 19 6 20 6 20 7 21 7 21 2 11 2 11 15 23 15 23 16 24 16 24 4 20 4 20 4 21 4 21 1 14 22 1 14 22 25 26 27 25 26 27 25 26 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 -89.7765 90.235 89.95 -90.0385 -179.8112 0.4465 0.462 -179.2803 -179.8063 -0.2468 -0.0796 179.4799 -0.8431 178.169 -179.5999 -0.5877 1.2289 -178.3245 -179.947 0.4996 150.8769 -31.6175 -27.9056 149.5999 -179.9991 -0.0217 -0.0106 179.9668 179.9997 0.0215 0.0111 -179.9671 0.0033 -179.0252 179.7447 0.7163 -0.7672 178.782 179.6747 -0.7761 -88.696 31.6073 156.5712 93.7698 -145.927 -20.9631 -55.0406 65.4316 -175.6584 -172.6599 -52.1877 66.7223 61.8306 -177.6972 -58.7872 0.0017 179.9902 -179.9757 0.0128 -0.0027 -179.9915 179.9755 -0.0134 0.0068 179.9945 -179.9817 0.0061 -0.0063 -179.994 179.9826 -0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 8128 NPrTT= 41136 LenC2= 7191 LenP2D= 23778. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 7.30D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00556 0.00757 0.01031 0.01723 0.01816 0.01898 0.02039 0.02063 0.02075 0.02085 0.02094 0.02100 0.02106 0.02108 0.02110 0.02112 0.02114 0.02116 0.02136 0.02167 0.02264 0.03309 0.04137 0.05659 0.05905 0.05957 0.10907 0.12909 0.14734 0.15523 0.15979 0.15993 0.15994 0.15999 0.16000 0.16001 0.16026 0.16055 0.16193 0.16285 0.19025 0.20837 0.21998 0.22003 0.22036 0.23022 0.23186 0.23658 0.24848 0.25005 0.25243 0.27043 0.27926 0.29501 0.31313 0.32372 0.33222 0.33744 0.33916 0.34381 0.34522 0.34821 0.34857 0.34862 0.34907 0.34926 0.34966 0.34993 0.35454 0.40321 0.41542 0.41671 0.41884 0.43852 0.44981 0.45383 0.45547 0.45603 0.45875 0.46167 0.46994 0.49516 0.80872 RFO step: Lambda=-2.82663829D-07. 1 2 0.00119493 0.00000071 0.00000141 0.00000133 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 R29 R30 R31 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 A46 A47 A48 A49 A50 A51 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 D65 D66 D67 D68 D69 D70 D71 3.90731 2.39426 2.81405 2.69009 2.69347 2.68720 2.68957 2.82546 2.68961 2.68942 2.65760 2.06943 2.65157 2.06967 2.06828 2.06917 2.91453 2.88038 2.08155 2.66549 2.07084 2.66563 2.07091 2.08269 2.08038 2.09262 2.67289 2.07036 2.67282 2.07038 2.07011 2.11324 2.11386 2.05608 2.06570 2.15877 2.05869 2.11112 2.10955 2.06251 2.11695 2.08521 2.08065 2.11296 2.08568 2.08405 2.10468 2.10655 2.07184 2.10999 2.05996 2.11320 2.11726 2.07500 2.09043 1.85633 1.90495 1.78699 1.98476 1.95647 1.95980 2.11056 2.08901 2.08302 2.11063 2.08865 2.08339 1.93573 1.93314 1.90405 1.91511 1.89749 1.87699 2.09910 2.08912 2.09492 2.09903 2.08918 2.09495 2.08454 2.09935 2.09930 -0.56143 2.58242 2.57970 -0.55963 -3.13909 -0.02696 0.00295 3.11508 3.13980 -0.03577 -0.00224 3.10538 -0.00388 3.12069 3.12962 -0.02900 0.00459 -3.12771 -3.12938 0.02150 3.11261 -0.06301 -0.03705 3.07052 -3.13954 -0.03533 -0.00014 3.10407 -3.14133 -0.03457 0.00246 3.10922 0.00012 -3.12478 -3.11209 0.04620 -0.00154 3.13048 -3.10919 0.02283 -1.78177 0.31531 2.56184 1.39303 -2.79308 -0.54655 -0.99034 1.14055 -3.07988 -3.05974 -0.92885 1.13390 0.97861 3.10950 -1.11093 -0.00194 3.12912 -3.10628 0.02478 -0.00269 3.13030 -3.10956 0.02344 0.00173 -3.14128 -3.12930 0.01088 0.00057 -3.13961 -3.13240 0.01061 0.00006 -0.00013 -0.00002 -0.00001 0.00006 -0.00001 -0.00001 0.00010 0.00000 0.00007 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00004 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00009 0.00010 -0.00001 0.00003 -0.00001 -0.00002 -0.00009 0.00010 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00003 0.00002 -0.00005 0.00000 0.00004 -0.00003 -0.00007 0.00001 0.00005 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00030 -0.00010 0.00013 -0.00002 0.00007 -0.00008 0.00001 0.00010 -0.00003 0.00003 0.00008 0.00002 0.00004 -0.00002 0.00007 0.00001 -0.00013 -0.00009 -0.00005 0.00004 0.00001 0.00005 -0.00002 0.00004 0.00003 0.00010 0.00001 0.00001 0.00002 0.00001 0.00003 -0.00019 0.00013 0.00006 0.00011 -0.00021 0.00010 -0.00020 0.00014 0.00006 -0.00004 0.00001 0.00004 -0.00003 0.00007 -0.00004 -0.00004 -0.00006 0.00010 -0.00007 0.00006 0.00001 0.00021 0.00019 -0.00041 -0.00009 0.00018 0.00008 -0.00002 -0.00006 -0.00008 -0.00002 -0.00005 0.00008 -0.00004 0.00004 0.00000 0.00010 0.00010 0.00013 -0.00016 -0.00010 -0.00007 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00004 -0.00002 -0.00001 -0.00070 -0.00135 -0.00155 -0.00220 -0.00053 -0.00004 0.00029 0.00079 0.00039 0.00029 -0.00044 -0.00053 -0.00043 -0.00030 -0.00005 0.00007 0.00029 0.00055 -0.00006 0.00020 0.00103 0.00079 0.00140 0.00116 -0.00033 -0.00013 0.00030 0.00051 0.00033 0.00021 -0.00031 -0.00042 0.00014 0.00002 -0.00035 -0.00048 0.00015 -0.00012 0.00024 -0.00003 -0.00048 -0.00033 -0.00048 -0.00024 -0.00009 -0.00025 0.00005 -0.00002 0.00003 0.00005 -0.00002 0.00003 0.00021 0.00014 0.00020 -0.00009 -0.00007 -0.00029 -0.00027 0.00009 -0.00005 0.00021 0.00006 -0.00013 0.00006 -0.00015 0.00004 0.00013 -0.00006 0.00027 0.00008 0.00009 -0.00017 -0.00018 -0.00001 0.00005 0.00001 -0.00005 0.00032 0.00004 0.00009 0.00001 0.00004 0.00004 0.00002 -0.00005 -0.00002 0.00032 -0.00012 -0.00007 -0.00002 0.00006 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00004 0.00000 0.00003 0.00001 0.00001 -0.00008 0.00009 -0.00001 0.00010 0.00009 -0.00020 -0.00005 0.00010 -0.00005 0.00003 -0.00008 0.00004 0.00001 -0.00010 0.00008 -0.00007 0.00007 0.00000 -0.00006 0.00013 -0.00007 -0.00006 0.00012 -0.00006 -0.00011 0.00009 -0.00036 -0.00026 0.00008 0.00052 0.00003 -0.00010 0.00007 0.00003 -0.00007 0.00003 0.00028 -0.00011 -0.00031 0.00008 -0.00019 0.00025 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00099 0.00056 0.00061 0.00019 0.00025 -0.00002 0.00061 0.00034 -0.00009 -0.00024 -0.00045 -0.00060 0.00010 -0.00024 -0.00013 -0.00047 0.00006 -0.00004 0.00027 0.00017 -0.00067 -0.00054 -0.00089 -0.00077 -0.00017 -0.00020 0.00024 0.00021 0.00020 0.00006 -0.00022 -0.00035 -0.00045 -0.00011 -0.00017 0.00016 0.00013 0.00023 0.00028 0.00038 0.00098 0.00086 0.00142 0.00086 0.00074 0.00130 0.00122 0.00144 0.00149 0.00146 0.00168 0.00173 0.00112 0.00134 0.00139 -0.00007 0.00002 -0.00004 0.00006 0.00003 0.00004 0.00016 0.00017 -0.00012 0.00011 -0.00022 0.00001 0.00014 -0.00009 0.00013 -0.00010 0.00039 -0.00027 -0.00005 -0.00002 0.00011 -0.00007 -0.00004 0.00042 0.00001 0.00012 0.00009 0.00006 0.00008 0.00000 0.00002 -0.00002 0.00019 -0.00021 -0.00012 0.00002 0.00007 0.00002 0.00001 0.00004 0.00002 0.00012 0.00005 0.00002 0.00005 0.00002 0.00003 -0.00027 0.00023 0.00004 0.00021 -0.00011 -0.00010 -0.00025 0.00024 0.00001 -0.00001 -0.00007 0.00008 -0.00001 -0.00003 0.00004 -0.00011 0.00001 0.00010 -0.00013 0.00019 -0.00006 0.00015 0.00031 -0.00047 -0.00020 0.00027 -0.00028 -0.00027 0.00002 0.00044 0.00001 -0.00015 0.00015 -0.00001 -0.00002 0.00003 0.00038 -0.00001 -0.00018 -0.00008 -0.00030 0.00017 -0.00002 0.00005 -0.00003 -0.00002 0.00006 -0.00003 0.00004 -0.00002 -0.00001 0.00029 -0.00079 -0.00094 -0.00201 -0.00028 -0.00006 0.00090 0.00112 0.00030 0.00005 -0.00089 -0.00114 -0.00033 -0.00054 -0.00018 -0.00039 0.00035 0.00051 0.00021 0.00037 0.00036 0.00025 0.00051 0.00039 -0.00050 -0.00033 0.00054 0.00072 0.00052 0.00028 -0.00052 -0.00077 -0.00031 -0.00010 -0.00052 -0.00031 0.00027 0.00010 0.00052 0.00035 0.00050 0.00054 0.00093 0.00062 0.00065 0.00105 0.00127 0.00142 0.00152 0.00151 0.00166 0.00176 0.00134 0.00149 0.00158 -0.00016 -0.00005 -0.00033 -0.00022 0.00012 -0.00001 0.00037 0.00024 -0.00025 0.00017 -0.00037 0.00006 0.00027 -0.00015 0.00040 -0.00002 3.90769 2.39399 2.81400 2.69007 2.69359 2.68713 2.68953 2.82588 2.68961 2.68953 2.65769 2.06949 2.65165 2.06967 2.06829 2.06915 2.91472 2.88017 2.08143 2.66551 2.07091 2.66565 2.07092 2.08273 2.08040 2.09274 2.67294 2.07038 2.67287 2.07040 2.07015 2.11297 2.11409 2.05612 2.06591 2.15866 2.05859 2.11087 2.10979 2.06252 2.11694 2.08514 2.08073 2.11295 2.08565 2.08409 2.10457 2.10656 2.07193 2.10986 2.06015 2.11314 2.11742 2.07531 2.08996 1.85613 1.90522 1.78671 1.98448 1.95648 1.96024 2.11057 2.08886 2.08316 2.11062 2.08863 2.08342 1.93611 1.93313 1.90388 1.91503 1.89719 1.87716 2.09908 2.08917 2.09489 2.09900 2.08924 2.09491 2.08458 2.09933 2.09928 -0.56115 2.58163 2.57877 -0.56164 -3.13936 -0.02702 0.00386 3.11620 3.14009 -0.03572 -0.00313 3.10424 -0.00421 3.12015 3.12944 -0.02939 0.00494 -3.12720 -3.12917 0.02188 3.11297 -0.06276 -0.03654 3.07091 -3.14004 -0.03566 0.00040 3.10478 -3.14081 -0.03430 0.00194 3.10845 -0.00019 -3.12488 -3.11261 0.04589 -0.00127 3.13058 -3.10867 0.02318 -1.78127 0.31584 2.56277 1.39364 -2.79243 -0.54550 -0.98907 1.14197 -3.07836 -3.05823 -0.92719 1.13566 0.97994 3.11098 -1.10935 -0.00210 3.12907 -3.10661 0.02456 -0.00257 3.13029 -3.10919 0.02368 0.00148 -3.14111 -3.12966 0.01094 0.00084 -3.13976 -3.13200 0.01059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000028 0.005910 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.854670e-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 R29 R30 R31 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 11 10 5 6 7 8 9 10 12 13 8 18 9 19 20 21 11 14 22 15 23 16 24 25 26 27 17 28 17 29 30 2.0677 1.267 1.4891 1.4235 1.4253 1.422 1.4233 1.4952 1.4233 1.4232 1.4063 1.0951 1.4032 1.0952 1.0945 1.095 1.5423 1.5242 1.1015 1.4105 1.0958 1.4106 1.0959 1.1021 1.1009 1.1074 1.4144 1.0956 1.4144 1.0956 1.0955 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 A51 5 5 6 8 8 9 3 3 12 3 3 8 3 3 9 4 4 6 4 4 7 2 2 4 1 1 1 10 10 14 5 5 15 5 5 16 11 11 11 25 25 26 12 12 17 13 13 17 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 6 7 7 9 10 10 12 13 13 8 18 18 9 19 19 6 20 20 7 21 21 4 11 11 10 14 22 14 22 22 15 23 23 16 24 24 25 26 27 26 27 27 17 28 28 17 29 29 16 30 30 121.08 121.1153 117.8047 118.3557 123.6884 117.9544 120.9581 120.8686 118.1732 121.2925 119.4738 119.2125 121.0639 119.5006 119.4072 120.5892 120.6963 118.7075 120.8934 118.027 121.0774 121.3102 118.8887 119.773 106.3599 109.1456 102.3872 113.7183 112.0973 112.2881 120.9262 119.6916 119.348 120.9302 119.6708 119.3693 110.9092 110.7608 109.0942 109.7278 108.7181 107.5434 120.2695 119.6978 120.0299 120.2654 119.7012 120.0316 119.4352 120.2839 120.2808 -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 = -0.0001|-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 = -0.0001|-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 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 D65 D66 D67 D68 D69 D70 6 6 7 7 5 5 7 7 5 5 6 6 9 9 10 10 8 8 10 10 8 8 9 9 3 3 13 13 3 3 12 12 3 3 18 18 3 3 19 19 2 2 2 4 4 4 1 1 1 10 10 10 22 22 22 5 5 23 23 5 5 24 24 12 12 28 28 13 13 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 12 13 12 13 8 18 8 18 9 19 9 19 6 20 6 20 7 21 7 21 2 11 2 11 15 23 15 23 16 24 16 24 4 20 4 20 4 21 4 21 1 14 22 1 14 22 25 26 27 25 26 27 25 26 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 -32.1676 147.9617 147.806 -32.0646 -179.8564 -1.5447 0.1691 178.4808 179.8971 -2.0493 -0.1284 177.9252 -0.2221 178.8023 179.3142 -1.6614 0.263 -179.2048 -179.3003 1.232 178.3394 -3.6102 -2.1226 175.9278 -179.8823 -2.0242 -0.0083 177.8498 -179.985 -1.9809 0.1408 178.1449 0.0067 -179.0369 -178.3094 2.6471 -0.0882 179.3632 -178.1436 1.3078 -102.0878 18.0657 146.7826 79.8146 -160.0319 -31.315 -56.7423 65.3487 -176.4642 -175.3103 -53.2193 64.9679 56.0701 178.1611 -63.6517 -0.1114 179.2852 -177.9768 1.4199 -0.1543 179.353 -178.1644 1.3429 0.0992 -179.9819 -179.2955 0.6235 0.0324 -179.8866 -179.4733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 276.0638999999998 AuxInfo=1/0/N:14,17,15,16,12,13,6,7,8,9,11,5,3,4,10,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:30BrO1C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s6;s4s7;s2s4;s1s10;s5;s5;s11;s12;s13;s15s16;s6;s7;s8;s9;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.450550 0.000000 6.010057 5.014535 0.000000 3.649947 2.367428 2.803222 0.000000 7.383579 6.468445 1.482212 4.285427 0.000000 4.957128 4.760163 1.403359 2.424137 2.499451 0.000000 6.020240 4.222116 1.403109 2.429577 2.499751 2.429648 0.000000 3.636471 3.595719 2.425802 1.401868 3.781602 1.395948 2.804130 0.000000 4.986052 2.843070 2.420906 1.405619 3.778260 2.797145 1.394697 2.426972 0.000000 2.818968 1.209512 4.294398 1.492388 5.776487 3.812973 3.770984 2.542849 2.477060 0.000000 1.979845 2.392964 5.207611 2.580580 6.654029 4.404933 4.960114 3.036084 3.796374 1.534450 0.000000 8.031553 7.178833 2.497530 5.132905 1.402546 3.355361 3.357072 4.612399 4.608428 6.589775 7.556344 0.000000 8.241299 7.343551 2.498325 5.130255 1.402478 3.359766 3.358636 4.613940 4.612146 6.589538 7.326321 2.430454 0.000000 2.880868 2.814980 6.487035 3.807839 7.937394 5.813237 6.048039 4.478950 4.780979 2.518920 1.511625 8.898902 8.520089 0.000000 9.371626 8.558722 3.779012 6.498073 2.422312 4.611266 4.612723 5.931375 5.928160 7.966804 8.901811 1.397515 2.800162 10.241038 0.000000 9.551455 8.696949 3.779577 6.496038 2.422298 4.614502 4.613904 5.932616 5.931092 7.966663 8.708102 2.800144 1.397578 9.914790 2.422478 0.000000 10.060059 9.236770 4.279503 7.082715 2.797291 5.127548 5.128066 6.492666 6.490470 8.573662 9.414289 2.423750 2.423774 10.698603 1.398765 1.398726 0.000000 5.360280 5.708806 2.162466 3.412560 2.707133 1.089832 3.415867 2.159217 3.886926 4.698455 5.063579 3.397909 3.409982 6.509237 4.474212 4.483390 4.930050 0.000000 7.031498 4.898189 2.163814 3.418325 2.710349 3.416894 1.089778 3.893896 2.159560 4.636238 5.903384 3.404790 3.409528 6.876169 4.480635 4.484268 4.933975 4.315023 0.000000 2.926192 3.919769 3.408910 2.172986 4.648201 2.150013 3.895251 1.091335 3.422435 2.789088 2.755506 5.410299 5.420770 4.250130 6.682658 6.691155 7.240257 2.473650 4.984968 0.000000 5.393862 2.561823 3.415377 2.163156 4.661040 3.890768 2.163413 3.414584 1.093806 2.655331 4.082062 5.423427 5.436053 4.774135 6.698590 6.708834 7.258270 4.980494 2.495209 4.323373 0.000000 2.520059 3.274517 4.902615 2.677778 6.267530 3.992351 4.870165 2.746608 3.914870 2.206407 1.113061 7.279432 6.781690 2.173943 8.563178 8.145735 8.946032 4.525791 5.854402 2.369698 4.396114 0.000000 7.636229 6.808903 2.707414 4.938663 2.163244 3.402290 3.404623 4.480299 4.475160 6.311234 7.349150 1.089184 3.416826 8.714713 2.161663 3.889325 3.411939 3.527338 3.535549 5.239717 5.249381 7.210551 0.000000 8.023720 7.114470 2.708980 4.934260 2.163081 3.410332 3.407696 4.483556 4.482399 6.311321 6.923827 3.416603 1.088770 8.014959 3.888930 2.161145 3.411420 3.548189 3.543878 5.259333 5.272959 6.290659 4.315271 0.000000 3.030501 3.862647 7.283712 4.692411 8.705701 6.474079 6.977303 5.144204 5.766034 3.486608 2.179653 9.684896 9.234511 1.097996 11.008884 10.616197 11.431366 7.044504 7.848969 4.718751 5.836466 2.554674 9.519978 8.689691 0.000000 3.117081 2.554188 6.973995 4.189921 8.450876 6.390099 6.393658 5.035629 5.040627 2.728463 2.173979 9.314135 9.144140 1.104089 10.686430 10.539139 11.242028 7.151629 7.154954 4.872884 4.853031 3.102129 9.026720 8.713227 1.773717 0.000000 3.879945 3.074014 6.479115 3.953987 7.889422 5.972019 5.927475 4.748446 4.695311 2.837331 2.167328 8.952639 8.336366 1.099465 10.257379 9.726003 10.604928 6.730507 6.657277 4.702957 4.580192 2.520041 8.872378 7.733719 1.772841 1.767506 0.000000 9.991216 9.220542 4.652848 7.256576 3.409268 5.420975 5.422858 6.695566 6.692001 8.690050 9.666287 2.157220 3.889239 11.031263 1.089078 3.409414 2.160001 5.246396 5.253913 7.405791 7.421266 9.391979 2.487981 4.978008 11.807597 11.417060 11.106610 0.000000 10.289695 9.447841 4.653667 7.253373 3.409213 5.425882 5.424662 6.697548 6.696653 8.689868 9.347239 3.889117 2.157292 10.487810 3.409257 1.088974 2.159775 5.260312 5.259433 7.419454 7.437746 8.706564 4.978299 2.487582 11.149748 11.170948 10.221127 4.308641 0.000000 11.117716 10.318281 5.368072 8.171284 3.885860 6.190500 6.191019 7.564683 7.562689 9.662203 10.493760 3.409552 3.409624 11.777744 2.159736 2.159763 1.088569 5.928094 5.932001 8.285143 8.304168 10.005980 4.310485 4.309998 12.500634 12.328962 11.672125 2.487547 2.487392 0.000000 1.0589748 0.1303429 0.1241946 -9.92146 -9.91995 -9.91860 -9.91699 -9.91610 -9.91045 -9.91022 -9.91001 -9.90968 -9.90921 -9.89974 -0.99612 -0.81067 -0.78916 -0.77876 -0.72718 -0.69592 -0.68874 -0.68629 -0.67461 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3.803419 2.572209 2.501257 0.000000 2.067658 2.423225 5.337055 2.627620 6.794803 4.460404 5.084296 3.054765 3.912114 1.542303 0.000000 7.614018 7.549701 2.534516 5.235115 1.423279 3.032446 3.774686 4.415203 4.951241 6.709941 7.457618 0.000000 8.424343 7.216476 2.533309 5.233073 1.423178 3.772394 3.031834 4.953535 4.410516 6.681109 7.766895 2.442103 0.000000 2.943764 2.809555 6.723924 3.928568 8.194407 5.921916 6.318926 4.526518 5.037402 2.567718 1.524231 8.931834 9.071774 0.000000 9.000989 8.902611 3.831153 6.614755 2.465521 4.419009 4.957339 5.813197 6.228971 8.098388 8.861512 1.410519 2.820481 10.330354 0.000000 9.696482 8.622034 3.830436 6.613216 2.465545 4.955955 4.418352 6.231818 5.808700 8.074593 9.123243 2.820552 1.410592 10.451419 2.442835 0.000000 9.959754 9.384913 4.344092 7.213461 2.854961 5.224024 5.224358 6.600481 6.596778 8.706924 9.616960 2.449795 2.449775 11.027976 1.414431 1.414395 0.000000 5.359430 5.833213 2.181680 3.442420 2.750167 1.095094 3.435656 2.163397 3.908781 4.732122 5.087109 2.757155 4.064150 6.556701 4.052137 5.033087 5.035408 0.000000 6.794228 4.867782 2.183686 3.445169 2.753315 3.435558 1.095221 3.914302 2.162748 4.663767 6.041983 4.065285 2.759528 7.191947 5.033397 4.053168 5.035882 4.347310 0.000000 3.127747 4.083301 3.445733 2.192944 4.692855 2.157400 3.913627 1.094485 3.445213 2.826516 2.710772 5.059116 5.887053 4.178621 6.432012 7.101466 7.341578 2.466922 5.008329 0.000000 5.206459 2.459677 3.459852 2.165444 4.716630 3.908691 2.180347 3.427461 1.094956 2.662426 4.198373 5.904097 5.093580 5.066776 7.122976 6.467443 7.371271 5.003501 2.506276 4.342571 0.000000 2.542769 3.281022 5.134097 2.783521 6.518989 4.077657 5.137942 2.740975 4.160068 2.206848 1.101508 7.093477 7.534299 2.193202 8.471573 8.843628 9.265766 4.531173 6.166649 2.141784 4.657649 0.000000 6.955120 7.394995 2.751650 5.047455 2.184424 2.761807 4.066194 4.051117 5.029403 6.452116 7.027884 1.095839 3.438928 8.537830 2.169231 3.915952 3.437385 2.265306 4.567207 4.518184 6.041591 6.635760 0.000000 8.460438 6.782247 2.749348 5.043218 2.184140 4.063233 2.758591 5.030593 4.044624 6.398398 7.594342 3.438903 1.095877 8.788480 3.916001 2.169558 3.437592 4.566932 2.266800 6.033528 4.557400 7.436102 4.351364 0.000000 3.067122 3.884565 7.476258 4.775896 8.918827 6.528051 7.215088 5.138821 5.990568 3.520316 2.176459 9.541691 9.874848 1.102110 10.936613 11.228239 11.717742 7.026058 8.140131 4.579284 6.106792 2.526075 9.057116 9.661585 0.000000 3.149479 2.587713 7.130781 4.263932 8.619228 6.466838 6.554491 5.082298 5.195533 2.781773 2.173668 9.404124 9.454935 1.100887 10.807285 10.851588 11.473439 7.195086 7.335119 4.870139 5.027618 3.104032 9.030906 9.123669 1.801582 0.000000 3.945608 2.946598 6.828019 4.120775 8.275416 6.117910 6.361319 4.787374 5.097202 2.850044 2.157274 9.121449 9.026028 1.107367 10.491377 10.408109 11.081677 6.780971 7.182823 4.546432 5.062550 2.548849 8.834870 8.644824 1.795610 1.781333 0.000000 9.439136 9.695885 4.705855 7.371693 3.453703 5.083822 5.898495 6.452420 7.109287 8.827931 9.476914 2.172805 3.916009 10.973200 1.095587 3.437677 2.179899 4.544858 6.038011 6.944423 8.036181 9.046276 2.490500 5.011581 11.506638 11.472805 11.198646 0.000000 10.594878 9.235128 4.704817 7.369215 3.453738 5.897047 5.082090 7.111851 6.447256 8.789104 9.907378 3.916108 2.172916 11.173395 3.437716 1.095598 2.179893 6.038580 4.545169 8.018596 6.983997 9.655543 5.011547 2.490995 11.993376 11.546749 11.056343 4.346406 0.000000 11.018296 10.472363 5.439549 8.308918 3.950418 6.294599 6.294542 7.679782 7.675872 9.802337 10.704495 3.443048 3.443029 12.117944 2.182515 2.182449 1.095458 6.042447 6.042193 8.393964 8.424626 10.335392 4.341193 4.341462 12.798344 12.568705 12.164552 2.515165 2.515109 0.000000 0.9881435 0.1328111 0.1211919 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= 190 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8128 NPrTT= 41136 LenC2= 7156 LenP2D= 23581. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 6.35D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 190 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -666.831554506829 -666.843027206925 -0.011472700096 -667.006315269808 -0.163288062883 -666.518053636846 0.488261632962 -667.071624909176 -0.553571272330 -667.111273199034 -0.039648289858 -667.111642726450 -0.000369527416 -667.111791142274 -0.000148415825 -667.111813371051 -0.000022228777 -667.111814071392 -0.000000700341 -667.111814280026 -0.000000208634 -667.111814296013 -0.000000015987 -667.111814298231 -0.000000002218 -667.111814298547 -0.000000000316 -667.111814298560 -0.000000000013 -667.111814298567 -0.000000000007 -667.111814299 16 6.556166784232e+02 -3.599652659838e+03 1.250052311565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211754. IVT= 137401 IEndB= 137401 NGot= 402653184 MDV= 212322528 LenX= 212322528 LenY= 212283278 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.14112069e+00 -4.16139365e-01 8.92623204e-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 29 30 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006652833 -0.013250833 -0.015958821 0.033801448 0.067042924 -0.019595206 -0.009083455 -0.001335089 -0.000112598 0.008046019 0.004323171 -0.000550451 0.008249932 0.000477458 0.000093965 -0.000333344 -0.006458819 -0.001528248 -0.000159605 0.007002831 0.000946061 0.003539720 -0.011590486 0.002049955 0.002030222 0.011748966 -0.000168668 -0.033301209 -0.058794339 0.018097703 -0.006583774 -0.000468464 0.019735065 0.001800736 0.001096854 -0.006259359 0.001573473 -0.000679282 0.005982562 0.014894911 0.004297742 0.000335881 -0.005867910 0.000908818 -0.009095775 -0.005766373 -0.001836055 0.008994509 -0.010794704 -0.000896455 -0.000082660 -0.002048241 -0.002757782 -0.000710528 -0.002607021 0.002359358 0.000673103 0.002105284 -0.001745978 -0.000392620 0.001868403 0.000189973 0.000149625 0.002573416 0.003749590 -0.006351022 0.002617900 0.000701928 -0.003334708 0.002848164 -0.000327550 0.003622615 0.000106130 -0.004386430 0.000888155 -0.002322992 -0.000268476 -0.001350084 -0.004049537 0.001694223 0.003892771 -0.002439262 0.000393385 -0.003912454 -0.002432986 -0.000798576 0.003965669 -0.004918177 -0.000392609 -0.000024438 0.067042924 0.012196717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -667.129682616591 -667.129717888828 -0.000035272237 -667.129708827227 0.000009061602 -667.129718918218 -0.000010090992 -667.129719217353 -0.000000299135 -667.129719237279 -0.000000019926 -667.129719238357 -0.000000001078 -667.129719238405 -0.000000000047 -667.129719238431 -0.000000000026 -667.129719238431 0.000000000000 -667.129719238 10 6.547975252179e+02 -3.573691370636e+03 1.237522823803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211754. IVT= 137401 IEndB= 137401 NGot= 402653184 MDV= 212322528 LenX= 212322528 LenY= 212283278 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= 19503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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 V V V V V V -18.765861 -10.003046 -9.973021 -9.938936 -9.931980 -9.931479 -9.928708 -9.922780 -9.921596 -9.921212 -9.919106 -9.918893 -9.918765 -9.918554 -9.918508 -9.901286 -0.961158 -0.805759 -0.784748 -0.764145 -0.725281 -0.695943 -0.686882 -0.685127 -0.674474 -0.614038 -0.580144 -0.569088 -0.545738 -0.537313 -0.503607 -0.486335 -0.463787 -0.439084 -0.432136 -0.414183 -0.406856 -0.405385 -0.401126 -0.392703 -0.382998 -0.379850 -0.369648 -0.358561 -0.345575 -0.340839 -0.336854 -0.325927 -0.319893 -0.313826 -0.311299 -0.304197 -0.264030 -0.251353 -0.248564 -0.242716 -0.238793 -0.218543 -0.215009 -0.120210 -0.073197 -0.056099 -0.047939 -0.040034 0.004320 0.038227 0.046402 0.055563 0.079205 0.083770 0.090861 0.104365 0.106540 0.110767 0.122284 0.122715 0.131890 0.136614 0.146742 0.156668 0.162199 0.170781 0.174136 0.177665 0.184712 0.192007 0.198514 0.204500 0.209271 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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 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 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 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|29 H 1S|2S|30 H 1S|2S 1.21583 0.76885 1.35100 1.36037 0.92772 0.55036 0.55691 0.19600 0.02867 0.03144 0.02407 1.13255 0.85913 0.97771 0.87110 1.30840 1.08336 0.96792 0.41606 0.25744 0.33121 1.17440 0.81383 0.75902 0.45686 0.91392 0.89702 0.77418 -0.11445 -0.20795 0.17168 1.17436 0.81388 0.75329 0.46455 0.89466 0.90046 0.81199 -0.08649 -0.19989 0.14488 1.17436 0.81386 0.75433 0.45102 0.90382 0.82310 0.87331 -0.12561 0.10683 -0.11386 1.17436 0.81396 0.74878 0.57389 0.92051 0.91036 0.78734 0.08129 0.16483 0.23656 1.17437 0.81397 0.74899 0.57879 0.93185 0.90387 0.78175 0.09889 0.13381 0.22800 1.17439 0.81393 0.75252 0.57853 0.93401 0.90235 0.77074 0.08441 0.12515 0.20612 1.17440 0.81396 0.75391 0.57472 0.92720 0.91641 0.76073 0.07219 0.16394 0.20899 1.17464 0.81375 0.78899 0.36203 0.92128 0.84031 0.69612 0.00797 0.04513 0.16343 1.17456 0.81392 0.72744 0.79374 0.91341 0.93718 0.67740 0.14678 0.23547 0.13760 1.17439 0.81401 0.75194 0.56074 0.92906 0.80528 0.87636 0.09136 0.21766 0.16698 1.17439 0.81400 0.75184 0.56089 0.92122 0.80905 0.88032 0.05983 0.22850 0.19002 1.17422 0.81432 0.72584 0.69392 0.85897 0.95310 0.90629 0.13440 0.21544 0.17425 1.17442 0.81412 0.75498 0.52936 0.91697 0.80965 0.87761 0.00000 0.20629 0.15230 1.17442 0.81412 0.75502 0.52950 0.92334 0.80749 0.87341 0.04584 0.18590 0.12603 1.17443 0.81415 0.75671 0.53335 0.94046 0.80157 0.85718 0.14448 0.15946 0.05480 0.51598 0.24156 0.51576 0.23995 0.51657 0.23848 0.50967 0.21386 0.51319 0.19329 0.51653 0.24320 0.51647 0.24345 0.50841 0.25500 0.50460 0.22532 0.50484 0.26720 0.51569 0.25476 0.51570 0.25467 0.51544 0.25113 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 29 30 Br O C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.011230 -0.204873 0.361488 0.328313 0.338852 -0.411878 -0.394278 -0.342139 -0.366451 0.186341 -0.557503 -0.387773 -0.390059 -0.650749 -0.235684 -0.235066 -0.236583 0.242453 0.244286 0.244950 0.276476 0.293524 0.240266 0.240081 0.236595 0.270076 0.227953 0.229552 0.229625 0.233437 0.00000 -1.33659365e+00 -9.17230598e-01 3.99223894e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3973 -2.3314 1.0147 4.2434 -103.4596 -108.6950 -109.2845 -9.7040 5.2108 3.1908 3.6868 -1.5487 -2.1381 -9.7040 5.2108 3.1908 -220.8011 1.6646 9.8104 -50.4081 -38.2239 32.4015 -57.3122 -0.5747 2.4750 -34.3660 -7940.0281 -603.8438 -720.9395 -117.8406 223.6547 -34.9058 -174.7745 69.5250 -171.3745 -1602.4572 -1536.6253 -222.5582 -43.9116 20.4495 -2.7304 0 -667.1297192 2.975E-9 4.948E-5 2.7410308,-1.1513857,-1.589645,-7.214699,3.8741378,2.3723169 C01 [X(C15H13Br1O1)] -1.3365936 -0.9172306 0.3992239 @ -0.000009678 -0.000016425 -0.000057921 -0.000044010 -0.000113236 -0.000055468 -0.000057350 -0.000078495 0.000078462 -0.000158976 -0.000053799 -0.000037124 0.000076798 0.000055209 -0.000071493 -0.000027959 0.000020606 -0.000005044 0.000037683 0.000042333 -0.000012418 0.000047932 -0.000008275 0.000014147 0.000065851 0.000020470 0.000007685 0.000155010 0.000218285 0.000101494 0.000060978 -0.000106710 0.000071600 -0.000018506 -0.000015303 0.000016519 -0.000068237 -0.000001285 0.000025305 -0.000043397 0.000059037 -0.000039742 0.000015966 -0.000017037 -0.000004567 0.000013476 0.000010661 0.000018504 -0.000007573 0.000011550 -0.000012522 -0.000018568 -0.000007995 -0.000021382 0.000008407 0.000009305 -0.000038848 0.000002530 0.000000683 0.000000912 -0.000014122 0.000004355 -0.000014619 -0.000018110 0.000041052 -0.000018427 0.000032730 -0.000023113 0.000004387 -0.000007587 -0.000012517 0.000002158 0.000019154 0.000005409 0.000023544 -0.000014100 0.000003287 -0.000007527 -0.000009818 -0.000030185 0.000031148 -0.000003513 -0.000012371 0.000003600 -0.000007783 0.000003952 -0.000004342 -0.000007226 -0.000009449 0.000001979 276.0638999999998 AuxInfo=1/0/N:14,17,15,16,12,13,6,7,8,9,11,5,3,4,10,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:30BrO1C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s6;s4s7;s2s4;s1s10;s5;s5;s11;s12;s13;s15s16;s6;s7;s8;s9;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000229547 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H13BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.0638999999998 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,6,7,8,9,11,5,3,4,10,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:30BrO1C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s6;s4s7;s2s4;s1s10;s5;s5;s11;s12;s13;s15s16;s6;s7;s8;s9;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1732.inp" -scrdir="/scratch/" chk=000229547-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 000229547 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000260 0.000064 0.025333 0.007170 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.008942e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1014.2413110013 197 455 197 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 30 30 30 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 0 0 276.0638999999998 AuxInfo=1/0/N:14,17,15,16,12,13,6,7,8,9,11,5,3,4,10,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:30BrO1C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s6;s4s7;s2s4;s1s10;s5;s5;s11;s12;s13;s15s16;s6;s7;s8;s9;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.684890 0.000000 5.896643 5.105662 0.000000 3.595865 2.410326 2.869371 0.000000 7.252630 6.563183 1.489132 4.358501 0.000000 4.912698 4.866961 1.423535 2.456669 2.536262 0.000000 5.834333 4.229590 1.425325 2.458707 2.538251 2.439446 0.000000 3.665650 3.713427 2.466560 1.422005 3.831253 1.406339 2.819473 0.000000 4.833581 2.826500 2.462580 1.423260 3.828109 2.813946 1.403151 2.443406 0.000000 2.906953 1.266985 4.363191 1.495169 5.852153 3.850773 3.803419 2.572210 2.501257 0.000000 2.067658 2.423225 5.337055 2.627620 6.794803 4.460405 5.084296 3.054765 3.912114 1.542303 0.000000 7.614018 7.549701 2.534517 5.235114 1.423279 3.032446 3.774686 4.415203 4.951241 6.709942 7.457618 0.000000 8.424344 7.216476 2.533309 5.233073 1.423178 3.772394 3.031834 4.953535 4.410516 6.681109 7.766895 2.442103 0.000000 2.943763 2.809555 6.723924 3.928569 8.194407 5.921916 6.318926 4.526518 5.037402 2.567718 1.524231 8.931834 9.071775 0.000000 9.000988 8.902610 3.831153 6.614754 2.465520 4.419009 4.957339 5.813196 6.228971 8.098388 8.861511 1.410518 2.820481 10.330354 0.000000 9.696482 8.622034 3.830436 6.613215 2.465544 4.955955 4.418351 6.231817 5.808700 8.074593 9.123243 2.820553 1.410591 10.451419 2.442835 0.000000 9.959753 9.384912 4.344092 7.213460 2.854960 5.224023 5.224358 6.600480 6.596778 8.706925 9.616960 2.449795 2.449775 11.027975 1.414431 1.414395 0.000000 5.359430 5.833213 2.181680 3.442420 2.750168 1.095094 3.435656 2.163397 3.908781 4.732123 5.087109 2.757154 4.064150 6.556702 4.052136 5.033087 5.035407 0.000000 6.794228 4.867782 2.183687 3.445169 2.753315 3.435559 1.095222 3.914302 2.162749 4.663768 6.041984 4.065286 2.759529 7.191948 5.033397 4.053168 5.035882 4.347311 0.000000 3.127748 4.083301 3.445733 2.192943 4.692855 2.157400 3.913626 1.094485 3.445213 2.826517 2.710773 5.059115 5.887053 4.178621 6.432012 7.101466 7.341577 2.466922 5.008329 0.000000 5.206459 2.459677 3.459852 2.165444 4.716630 3.908691 2.180347 3.427461 1.094955 2.662426 4.198372 5.904097 5.093580 5.066776 7.122976 6.467442 7.371271 5.003502 2.506277 4.342571 0.000000 2.542769 3.281022 5.134097 2.783521 6.518989 4.077658 5.137942 2.740976 4.160068 2.206848 1.101508 7.093478 7.534300 2.193202 8.471573 8.843628 9.265766 4.531174 6.166650 2.141785 4.657649 0.000000 6.955120 7.394995 2.751650 5.047454 2.184424 2.761807 4.066193 4.051116 5.029403 6.452116 7.027884 1.095839 3.438928 8.537830 2.169231 3.915952 3.437385 2.265306 4.567207 4.518184 6.041591 6.635760 0.000000 8.460438 6.782247 2.749349 5.043218 2.184140 4.063233 2.758592 5.030593 4.044624 6.398398 7.594342 3.438904 1.095878 8.788480 3.916001 2.169558 3.437592 4.566933 2.266800 6.033528 4.557400 7.436102 4.351363 0.000000 3.067122 3.884565 7.476258 4.775897 8.918827 6.528051 7.215088 5.138821 5.990568 3.520316 2.176459 9.541691 9.874849 1.102109 10.936612 11.228239 11.717741 7.026058 8.140131 4.579284 6.106791 2.526075 9.057116 9.661585 0.000000 3.149479 2.587714 7.130781 4.263933 8.619228 6.466839 6.554491 5.082298 5.195533 2.781773 2.173668 9.404124 9.454936 1.100887 10.807285 10.851588 11.473439 7.195087 7.335120 4.870139 5.027618 3.104032 9.030906 9.123670 1.801582 0.000000 3.945608 2.946598 6.828019 4.120775 8.275417 6.117911 6.361319 4.787374 5.097202 2.850044 2.157274 9.121449 9.026028 1.107367 10.491377 10.408109 11.081677 6.780972 7.182824 4.546433 5.062550 2.548849 8.834870 8.644825 1.795610 1.781332 0.000000 9.439136 9.695885 4.705855 7.371693 3.453703 5.083822 5.898495 6.452420 7.109288 8.827931 9.476914 2.172805 3.916009 10.973200 1.095587 3.437677 2.179898 4.544858 6.038011 6.944423 8.036181 9.046277 2.490500 5.011581 11.506638 11.472806 11.198646 0.000000 10.594879 9.235128 4.704818 7.369215 3.453738 5.897046 5.082091 7.111851 6.447256 8.789105 9.907378 3.916109 2.172916 11.173396 3.437716 1.095598 2.179893 6.038580 4.545169 8.018596 6.983997 9.655544 5.011547 2.490995 11.993376 11.546749 11.056344 4.346407 0.000000 11.018296 10.472363 5.439550 8.308917 3.950418 6.294599 6.294542 7.679782 7.675872 9.802337 10.704495 3.443048 3.443029 12.117944 2.182515 2.182449 1.095458 6.042447 6.042192 8.393964 8.424626 10.335392 4.341192 4.341462 12.798343 12.568705 12.164552 2.515165 2.515109 0.000000 C15H13BrO 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 0 0 276.0638999999998 AuxInfo=1/0/N:14,17,15,16,12,13,6,7,8,9,11,5,3,4,10,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.1/rA:30BrO1C3C3C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s6;s4s7;s2s4;s1s10;s5;s5;s11;s12;s13;s15s16;s6;s7;s8;s9;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9881436 0.1328111 0.1211919 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= 8128 NPrTT= 41136 LenC2= 7156 LenP2D= 23581. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 6.35D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 190 190 190 190 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -666.862466515626 -666.680017967826 0.182448547801 -666.914858207545 -0.234840239719 -667.099587371389 -0.184729163844 -667.123745647667 -0.024158276278 -667.128392519506 -0.004646871839 -667.129546317759 -0.001153798253 -667.129667462994 -0.000121145234 -667.129678832438 -0.000011369444 -667.129679864089 -0.000001031651 -667.129679970981 -0.000000106891 -667.129679984136 -0.000000013155 -667.129679984945 -0.000000000809 -667.129679985182 -0.000000000237 -667.129679985189 -0.000000000007 -667.129679985 15 6.547975789625e+02 -3.573691542011e+03 1.237522972062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=194212078. IVT= 137725 IEndB= 137725 NGot= 402653184 MDV= 212322204 LenX= 212322204 LenY= 212282954 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652683 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=194083425. 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 92 vectors produced by pass 0 Test12= 8.75D-15 1.08D-09 XBig12= 8.97D+02 2.25D+01. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.75D-15 1.08D-09 XBig12= 1.75D+02 2.32D+00. 90 vectors produced by pass 2 Test12= 8.75D-15 1.08D-09 XBig12= 5.10D-01 6.31D-02. 90 vectors produced by pass 3 Test12= 8.75D-15 1.08D-09 XBig12= 2.42D-04 1.23D-03. 70 vectors produced by pass 4 Test12= 8.75D-15 1.08D-09 XBig12= 5.43D-08 1.96D-05. 8 vectors produced by pass 5 Test12= 8.75D-15 1.08D-09 XBig12= 5.21D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 8.75D-15 1.08D-09 XBig12= 1.15D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 442 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.326 18.197 177.723 1.688 -5.163 97.707 555.598 52.512 398.737 -7.082 -30.545 172.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1677.600S Fri Jan 5 09:52:13 2018 -18.76586 -10.00304 -9.97302 -9.93894 -9.93198 -9.93148 -9.92871 -9.92278 -9.92160 -9.92121 -9.91910 -9.91889 -9.91877 -9.91855 -9.91851 -9.90129 -0.96116 -0.80576 -0.78474 -0.76414 -0.72528 -0.69594 -0.68688 -0.68513 -0.67447 -0.61404 -0.58014 -0.56909 -0.54574 -0.53731 -0.50361 -0.48633 -0.46378 -0.43908 -0.43214 -0.41418 -0.40686 -0.40538 -0.40113 -0.39270 -0.38300 -0.37985 -0.36965 -0.35856 -0.34557 -0.34084 -0.33685 -0.32593 -0.31989 -0.31383 -0.31130 -0.30420 -0.26403 -0.25134 -0.24855 -0.24271 -0.23880 -0.21854 -0.21501 -0.12021 -0.07319 -0.05610 -0.04794 -0.04003 0.00433 0.03825 0.04645 0.05558 0.07921 0.08378 0.09086 0.10437 0.10655 0.11078 0.12228 0.12271 0.13189 0.13662 0.14675 0.15667 0.16220 0.17078 0.17413 0.17766 0.18471 0.19201 0.19852 0.20449 0.20928 0.21405 0.23003 0.23963 0.25077 0.25966 0.26539 0.27389 0.28146 0.28496 0.29299 0.29737 0.30778 0.31856 0.32398 0.32984 0.33224 0.34200 0.34843 0.35013 0.35413 0.36101 0.36337 0.36992 0.37095 0.37913 0.38415 0.38677 0.39533 0.40567 0.41555 0.41622 0.42379 0.42995 0.43326 0.44429 0.44974 0.46166 0.46659 0.47308 0.47791 0.48780 0.49877 0.51990 0.52290 0.52430 0.55213 0.56222 0.60333 0.60576 0.61186 0.61525 0.62525 0.63044 0.64505 0.65877 0.69501 0.71890 0.74994 0.75519 0.78130 0.81068 0.83709 0.88392 0.88660 0.91025 0.91454 0.92092 0.93593 0.95707 0.96853 0.98416 1.01331 1.03400 1.04031 1.04851 1.08533 1.08998 1.10590 1.11828 1.14914 1.16310 1.21255 1.22174 1.24474 1.25589 1.27950 1.30418 1.37292 1.46403 1.47251 1.66834 6.59724 22.26555 22.41322 22.49411 22.53006 22.54239 22.56081 22.56168 22.61054 22.63055 22.66485 22.66676 22.69653 22.72505 22.75874 22.78257 41.53637 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 29 30 Br O C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.011247 -0.204882 0.361487 0.328201 0.338759 -0.411959 -0.394216 -0.342033 -0.366430 0.186379 -0.557440 -0.387673 -0.390043 -0.650860 -0.235694 -0.235054 -0.236585 0.242457 0.244268 0.244953 0.276452 0.293495 0.240248 0.240103 0.236611 0.270096 0.227984 0.229554 0.229619 0.233449 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 Br O C C C C C C C C C C C C C C C -0.011247 -0.204882 0.361487 0.328201 0.338759 -0.169502 -0.149948 -0.097080 -0.089978 0.186379 -0.263946 -0.147425 -0.149939 0.083831 -0.006140 -0.005434 -0.003136 0.00000 -1.34525240e+00 -3.08639931e-01 9.39151742e-01 3.24326210e+02 1.81974074e+01 1.77723169e+02 1.68769995e+00 -5.16315713e+00 9.77065859e+01 -7.0928 -3.0360 -0.0005 -0.0004 -0.0003 5.1892 23.5787 35.8129 56.7608 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 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|A|A|A|A|A|A 23.1534 35.5424 56.7581 76.3885 83.3168 116.3314 143.2405 192.2470 213.9398 226.8591 274.0162 278.9267 314.1464 388.3754 401.3119 403.9897 408.8945 457.5544 498.1388 511.5485 551.1854 613.0604 626.8757 634.0538 691.1559 700.5670 707.1770 750.2927 766.4308 783.2584 841.1985 850.2472 868.8177 924.2906 946.2971 967.9014 976.1529 986.7500 988.3979 996.0132 997.5590 1001.4472 1017.9481 1040.8361 1054.3933 1086.7848 1098.1513 1128.6760 1163.5909 1175.4966 1193.8639 1208.9375 1245.1909 1293.0729 1306.8394 1314.1772 1333.2275 1361.2552 1377.5858 1392.9525 1421.2878 1438.3362 1455.2868 1460.1621 1476.1203 1513.6677 1545.2223 1577.5323 1588.5277 1610.9850 1618.8642 2991.6333 3076.5043 3088.9495 3125.9799 3129.6759 3129.8666 3138.9603 3140.1133 3143.4473 3151.7078 3160.0890 3164.7189 3167.7083 6.9593 4.7265 7.3362 3.8804 4.4105 8.5909 5.1488 5.4222 3.1834 1.1684 4.5563 3.8196 5.1318 4.2864 3.8612 3.1556 3.1293 5.7056 3.8058 5.0139 2.8377 6.5390 5.7900 6.9254 3.7555 1.7744 3.9459 2.3318 4.5217 2.6510 1.3739 1.2511 1.5383 1.4510 4.2706 1.3961 1.4609 1.5560 4.6378 5.6441 1.3202 1.4027 2.6477 1.9062 1.4181 1.6227 2.2808 1.3886 1.4242 1.0536 1.1223 1.1739 2.3514 2.8186 1.4030 1.5434 1.6669 2.6950 9.6297 1.2129 4.1083 2.3814 1.0444 1.0525 2.1321 2.7754 7.0895 6.9964 6.7072 5.9880 6.3682 1.0400 1.0866 1.0935 1.0847 1.0884 1.1002 1.0877 1.0883 1.0908 1.0963 1.0953 1.0970 1.1014 0.0022 0.0035 0.0139 0.0133 0.0180 0.0685 0.0622 0.1181 0.0858 0.0354 0.2016 0.1751 0.2984 0.3809 0.3664 0.3034 0.3083 0.7038 0.5564 0.7730 0.5079 1.4480 1.3406 1.6404 1.0570 0.5131 1.1627 0.7734 1.5649 0.9582 0.5728 0.5329 0.6841 0.7303 2.2532 0.7706 0.8202 0.8926 2.6695 3.2989 0.7740 0.8289 1.6165 1.2167 0.9289 1.1292 1.6206 1.0422 1.1361 0.8578 0.9424 1.0109 2.1480 2.7767 1.4117 1.5705 1.7457 2.9423 10.7671 1.3866 4.8896 2.9027 1.3032 1.3222 2.7371 3.7467 9.9735 10.2584 9.9720 9.1562 9.8330 5.4838 6.0595 6.1472 6.2453 6.2812 6.3500 6.3144 6.3226 6.3506 6.4162 6.4443 6.4736 6.5117 0.7797 0.3001 0.5266 0.4905 1.3675 1.4687 2.1422 3.6170 0.5238 0.1560 1.9301 3.4678 8.7162 4.9099 4.3968 1.3446 1.0553 5.9872 25.8367 17.3276 8.1960 0.0385 1.1861 0.1743 0.7961 44.6574 13.4241 63.5013 11.0405 21.1905 6.8680 0.7294 29.5692 2.0851 65.3459 1.1758 1.3583 24.2719 0.5540 8.9948 0.0532 3.6239 4.5000 0.9668 11.7291 8.5856 12.2734 11.3198 74.7344 0.0354 0.3582 42.7651 191.1513 3.3353 9.0011 3.7947 44.7817 24.5722 1.2326 40.3511 18.4327 8.0077 13.7806 22.6091 9.2593 4.0190 138.3694 154.3063 27.8340 4.5707 90.5028 13.2115 5.6625 20.5460 6.7479 1.7812 7.2880 15.2807 6.4986 2.7482 31.8554 20.5276 0.1557 30.4628 35 8 6 6 6 6 6 6 6 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