Gaussian 09 GINC-KIMIK2027 CBGUSER 000050918 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 439.72299999999984 0 1 AuxInfo=1/0/N:7,9,8,10,5,6,13,14,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18BrBrBrBrC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s5;s6;s1s9;s2s10s11;s3s7;s4s8s13;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21243.inp" -scrdir="/scratch/" chk=000050918.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050918 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 79 79 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 13 11 12 13 14 6 7 9 8 10 13 15 14 16 11 17 12 18 12 14 1.9013 1.9015 1.9014 1.9014 1.4153 1.4043 1.4045 1.4045 1.4043 1.3952 1.0891 1.3952 1.0891 1.3951 1.0892 1.3951 1.0892 1.3917 1.3917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 8 5 5 13 6 6 14 5 5 11 6 6 12 1 1 9 2 2 10 3 3 7 4 4 8 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 7 9 9 8 10 10 13 15 15 14 16 16 11 17 17 12 18 18 9 12 12 10 11 11 7 14 14 8 13 13 119.2778 119.2713 121.4509 119.2748 119.2798 121.4454 120.6788 119.3474 119.9738 120.6737 119.342 119.9843 120.6752 119.349 119.9759 120.6783 119.3389 119.9828 117.0085 122.9461 120.0454 116.9844 122.9656 120.0501 117.0096 122.9428 120.0474 116.9905 122.9621 120.0474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 15 15 6 6 16 16 5 5 17 17 6 6 18 18 1 1 9 9 3 3 7 7 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 8 10 8 10 13 15 13 15 11 17 11 17 14 16 14 16 12 18 12 18 3 14 3 14 4 13 4 13 1 12 1 12 2 11 2 11 2 10 2 10 4 8 4 8 -0.0006 -180.0 -180.0 0.0006 0.0003 179.9814 179.9998 -0.0192 -0.0005 179.9944 -179.9999 -0.005 0.0005 179.9995 179.9999 -0.001 -0.0003 -179.9995 -179.9998 0.001 179.8975 0.0 -0.0835 -179.981 179.9739 -0.0002 -0.0251 -179.9992 -179.9908 0.0002 0.0143 -179.9947 179.9943 0.0 -0.0065 179.9992 -0.0034 179.9905 -179.9938 0.0001 0.1363 -179.8913 -179.9726 -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 3.00e-01 1.00e-07 1.00e-06 103 108 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 18 18 18 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= 3916 NPrTT= 18774 LenC2= 3853 LenP2D= 13576. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T EigKep= 3.69D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01979 0.01995 0.02000 0.02083 0.02088 0.02091 0.02092 0.02093 0.02094 0.02163 0.02166 0.02169 0.02170 0.02181 0.02182 0.15859 0.16000 0.16000 0.16000 0.18178 0.18183 0.18187 0.19486 0.22887 0.23716 0.23805 0.24147 0.24182 0.25000 0.25000 0.25000 0.25000 0.25000 0.34905 0.34910 0.34917 0.34955 0.36436 0.41283 0.41340 0.41933 0.43793 0.45107 0.45696 0.45783 0.45810 0.46694 0.50092 RFO step: Lambda=-2.22575386D-05 EMin= 1.97901793D-02 1 2 0.00105268 0.00000099 0.00000104 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.68529 3.68530 3.68529 3.68530 2.73445 2.70314 2.70316 2.70316 2.70315 2.63989 2.06811 2.63989 2.06811 2.63989 2.06811 2.63990 2.06811 2.70890 2.70889 2.07898 2.07896 2.12525 2.07896 2.07898 2.12524 2.10625 2.08930 2.08763 2.10626 2.08927 2.08766 2.10627 2.08928 2.08764 2.10625 2.08928 2.08765 2.06175 2.12349 2.09795 2.06171 2.12351 2.09796 2.06174 2.12348 2.09796 2.06171 2.12351 2.09796 0.00016 -3.14150 -3.14150 0.00003 -0.00006 3.14152 -3.14158 0.00000 -0.00003 3.14157 3.14149 -0.00009 -0.00007 3.14146 3.14159 -0.00006 -0.00001 -3.14158 3.14151 -0.00006 3.14145 -0.00014 -0.00013 3.14147 3.14136 -0.00012 -0.00018 3.14153 -3.14157 0.00002 0.00000 -3.14159 -3.14158 0.00000 -0.00001 3.14157 -0.00002 3.14159 3.14157 0.00000 0.00036 -3.14135 -3.14124 0.00023 -0.00008 -0.00008 -0.00008 -0.00008 -0.00159 0.00027 0.00026 0.00026 0.00026 -0.00074 -0.00013 -0.00074 -0.00013 -0.00074 -0.00013 -0.00075 -0.00013 0.00109 0.00109 0.00012 0.00012 -0.00024 0.00012 0.00012 -0.00024 0.00012 -0.00030 0.00018 0.00012 -0.00030 0.00018 0.00012 -0.00030 0.00018 0.00012 -0.00030 0.00018 0.00017 0.00007 -0.00024 0.00018 0.00007 -0.00024 0.00017 0.00007 -0.00024 0.00018 0.00007 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00045 -0.00045 -0.00045 -0.00045 0.00000 0.00020 0.00020 0.00020 0.00020 -0.00119 0.00010 -0.00120 0.00010 -0.00119 0.00010 -0.00119 0.00010 0.00054 0.00054 0.00016 0.00016 -0.00032 0.00016 0.00016 -0.00032 -0.00051 0.00026 0.00025 -0.00051 0.00026 0.00025 -0.00051 0.00026 0.00025 -0.00051 0.00026 0.00025 0.00065 -0.00100 0.00035 0.00066 -0.00101 0.00035 0.00066 -0.00101 0.00035 0.00066 -0.00101 0.00035 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 0.00006 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00008 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00425 0.00065 0.00064 0.00063 0.00064 -0.00111 -0.00044 -0.00110 -0.00044 -0.00110 -0.00044 -0.00111 -0.00044 0.00273 0.00274 0.00018 0.00019 -0.00037 0.00019 0.00018 -0.00037 0.00078 -0.00206 0.00128 0.00077 -0.00204 0.00127 0.00077 -0.00204 0.00128 0.00078 -0.00205 0.00127 0.00033 0.00062 -0.00095 0.00035 0.00061 -0.00096 0.00033 0.00063 -0.00096 0.00035 0.00061 -0.00096 -0.00013 -0.00007 -0.00008 -0.00001 0.00004 0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00008 0.00006 0.00005 0.00011 -0.00001 0.00005 0.00000 -0.00002 0.00006 0.00004 -0.00002 0.00011 0.00001 0.00014 0.00018 0.00010 0.00012 0.00005 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00003 0.00001 -0.00013 -0.00005 -0.00026 -0.00019 -0.00043 -0.00045 -0.00044 -0.00044 -0.00425 0.00085 0.00083 0.00083 0.00084 -0.00230 -0.00034 -0.00230 -0.00034 -0.00230 -0.00034 -0.00231 -0.00034 0.00327 0.00328 0.00034 0.00035 -0.00069 0.00035 0.00034 -0.00069 0.00027 -0.00180 0.00154 0.00026 -0.00178 0.00151 0.00025 -0.00179 0.00153 0.00027 -0.00178 0.00152 0.00098 -0.00038 -0.00060 0.00101 -0.00040 -0.00061 0.00099 -0.00037 -0.00061 0.00101 -0.00040 -0.00061 -0.00013 -0.00006 -0.00008 -0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00008 0.00006 0.00005 0.00011 -0.00001 0.00005 0.00000 -0.00003 0.00006 0.00004 0.00006 0.00012 0.00007 0.00013 0.00021 0.00011 0.00014 0.00005 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00003 0.00001 -0.00024 -0.00014 -0.00030 -0.00020 3.68485 3.68485 3.68486 3.68486 2.73020 2.70399 2.70399 2.70399 2.70399 2.63759 2.06777 2.63759 2.06777 2.63759 2.06777 2.63759 2.06777 2.71217 2.71217 2.07931 2.07931 2.12456 2.07931 2.07931 2.12456 2.10652 2.08750 2.08917 2.10652 2.08749 2.08917 2.10652 2.08749 2.08917 2.10652 2.08750 2.08917 2.06273 2.12311 2.09735 2.06273 2.12311 2.09735 2.06273 2.12311 2.09735 2.06273 2.12311 2.09735 0.00004 -3.14156 -3.14157 0.00002 -0.00002 3.14155 3.14159 -0.00002 -0.00001 3.14158 3.14157 -0.00002 -0.00002 3.14158 3.14158 -0.00001 -0.00001 3.14158 3.14158 -0.00002 3.14151 -0.00001 -0.00006 -3.14159 3.14156 -0.00002 -0.00003 3.14158 -3.14159 0.00000 0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14158 0.00001 0.00012 -3.14149 -3.14154 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001588 0.000304 0.004154 0.001053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.355718e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 13 11 12 13 14 6 7 9 8 10 13 15 14 16 11 17 12 18 12 14 1.9502 1.9502 1.9502 1.9502 1.447 1.4304 1.4305 1.4305 1.4304 1.397 1.0944 1.397 1.0944 1.397 1.0944 1.397 1.0944 1.4335 1.4335 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0016|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0011|-DE/DX = 0.0011 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 6 6 7 5 5 8 5 5 13 6 6 14 5 5 11 6 6 12 1 1 9 2 2 10 3 3 7 4 4 8 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 7 9 9 8 10 10 13 15 15 14 16 16 11 17 17 12 18 18 9 12 12 10 11 11 7 14 14 8 13 13 119.1167 119.1157 121.7676 119.1158 119.1167 121.7676 120.6794 119.7082 119.6124 120.6796 119.7064 119.614 120.6803 119.7069 119.6129 120.6793 119.7069 119.6138 118.1296 121.6667 120.2037 118.1273 121.6682 120.2045 118.1292 121.6664 120.2043 118.1275 121.6683 120.2041 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002 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 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 15 15 6 6 16 16 5 5 17 17 6 6 18 18 1 1 9 9 3 3 7 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 8 10 8 10 13 15 13 15 11 17 11 17 14 16 14 16 12 18 12 18 3 14 3 14 4 13 4 13 1 12 1 12 2 11 2 11 2 10 2 10 4 8 4 0.0093 -179.9945 -179.9945 0.0017 -0.0033 179.9958 180.0006 -0.0003 -0.002 179.9989 179.9941 -0.005 -0.0041 179.9924 179.9999 -0.0037 -0.0006 180.0007 179.9955 -0.0032 179.9917 -0.0079 -0.0075 -180.007 179.9864 -0.0071 -0.0101 179.9964 -179.9989 0.0012 0.0003 180.0003 180.0008 -0.0001 -0.0006 -180.0015 -0.001 179.9999 -180.0011 -0.0001 0.0204 -179.9863 -179.9801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 439.72299999999984 AuxInfo=1/0/N:7,9,8,10,5,6,13,14,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18BrBrBrBrC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s5;s6;s1s9;s2s10s11;s3s7;s4s8s13;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.460400 0.000000 8.056700 8.768029 0.000000 8.767950 8.055900 3.460201 0.000000 4.155946 4.708427 4.156044 4.708409 0.000000 4.708218 4.155683 4.708475 4.155925 1.415300 0.000000 5.263996 6.112167 2.823394 4.197759 1.404344 2.432956 0.000000 6.112153 5.263642 4.197655 2.823055 2.433078 1.404529 2.788900 0.000000 2.823182 4.197849 5.264190 6.112288 1.404480 2.432992 2.450100 3.712346 0.000000 4.197439 2.823003 6.112137 5.263741 2.432906 1.404257 3.712055 2.450000 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0.04803 -0.02691 0.00001 0.09947 0.00002 -0.00012 0.05296 0.05977 0.00274 -0.00012 -0.02083 -0.03501 -0.00754 -0.04948 0.03070 -0.09418 -0.06961 0.00002 0.00169 -0.00002 -0.02091 -0.01804 0.00132 -0.03112 0.01901 -0.00037 -0.04802 0.09641 -0.00021 0.00361 0.03686 -0.00019 -0.00001 0.00006 -0.09815 -0.00012 -0.03363 -0.00001 0.00837 -0.05576 0.03146 0.02042 -0.07148 0.01383 -0.09955 0.00315 -0.05990 -0.04679 -0.00544 0.10022 -0.06534 0.23557 0.28530 0.25450 -0.24911 -0.33719 -0.29264 0.17636 -0.13620 0.65946 -0.76506 -0.70593 -0.76481 0.08559 0.01493 -0.05686 -0.03599 0.01938 -0.00175 0.00139 0.01420 -0.00248 0.00555 0.00230 0.00466 0.01249 0.01719 -0.00038 0.00089 -0.00039 0.00313 0.00023 0.00316 -0.00034 0.00240 -0.00017 0.00119 0.00581 -0.01288 0.00551 -0.01357 -0.01614 -0.00727 -0.00044 -0.01431 0.00905 -0.00693 0.00182 0.00486 0.00903 -0.01117 0.03545 0.07674 0.02369 -0.05711 -0.11245 0.00019 0.01091 0.07177 0.00019 -0.02256 0.13533 0.00003 -0.00001 0.00000 0.02831 0.03805 0.00000 0.02472 0.00027 0.00049 0.00000 -0.00001 0.00000 -0.08001 -0.00207 0.11728 0.00001 0.05907 0.07067 0.14225 -0.00009 0.13175 -0.04402 -0.00005 -0.00001 0.03188 0.12229 0.00090 0.14452 0.04397 -0.00003 -0.11093 -0.14117 -0.00085 -0.29319 0.32059 -0.36050 -0.63216 -0.60531 0.61564 0.31892 0.25022 -0.34113 0.00024 1.63698 0.00029 -0.00286 1.21725 1.33412 -0.43453 -0.00153 -0.28586 -0.91187 -0.36151 -0.53907 0.47727 -0.72385 -1.65103 0.00479 -0.63524 0.00143 0.55735 -0.62125 0.03014 -0.35469 -0.13465 -0.00301 -0.50858 1.30184 -0.00238 0.03359 1.09309 -0.00430 -0.00048 0.00085 -0.86146 0.00054 -0.57752 -0.00208 1.37907 -1.33204 1.77424 1.54615 0.33030 -0.63170 -0.65340 2.26004 0.61298 -0.56670 1.17027 -0.34593 0.40691 -1.00991 -1.13283 -0.39359 0.36441 1.44618 0.91141 -1.64466 -0.70159 -1.74973 2.36455 2.47284 2.43440 -0.33146 -0.31523 0.40707 0.38934 -0.05354 0.00540 0.00415 -0.17327 0.09193 -0.05127 -0.07572 0.01949 -0.08040 -0.08888 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21414 0.79576 1.07042 1.23623 1.35790 0.26057 0.40499 0.53880 0.01225 0.01278 0.01715 1.21414 0.79571 1.07067 1.23593 1.35790 0.26082 0.40484 0.53884 0.01225 0.01278 0.01716 1.21414 0.79574 1.07041 1.23622 1.35790 0.26060 0.40502 0.53882 0.01225 0.01278 0.01716 1.21414 0.79574 1.07061 1.23603 1.35790 0.26072 0.40486 0.53881 0.01225 0.01278 0.01716 1.17427 0.81377 0.76103 0.37465 0.93458 0.92895 0.78898 -0.07857 -0.34476 0.20273 1.17427 0.81377 0.76103 0.37462 0.93460 0.92896 0.78897 -0.07854 -0.34477 0.20273 1.17432 0.81391 0.75236 0.53718 0.90702 0.95378 0.77640 0.02032 0.22099 0.21628 1.17432 0.81391 0.75237 0.53720 0.90697 0.95374 0.77636 0.02039 0.22097 0.21630 1.17432 0.81391 0.75235 0.53722 0.90700 0.95373 0.77639 0.02043 0.22094 0.21628 1.17432 0.81391 0.75236 0.53711 0.90709 0.95377 0.77640 0.02027 0.22097 0.21625 1.17440 0.81392 0.73774 0.70852 0.84622 0.89680 0.83496 0.00253 -0.07922 0.26268 1.17441 0.81392 0.73775 0.70845 0.84617 0.89676 0.83495 0.00273 -0.07942 0.26263 1.17441 0.81392 0.73775 0.70852 0.84616 0.89676 0.83494 0.00262 -0.07922 0.26266 1.17441 0.81392 0.73775 0.70846 0.84619 0.89678 0.83493 0.00267 -0.07942 0.26267 0.51385 0.21632 0.51385 0.21632 0.51381 0.21641 0.51381 0.21638 0.0003 0.0006 -0.0004 0.0008 -126.6759 -107.6221 -120.9436 -0.0023 -0.0027 0.0012 -8.2620 10.7917 -2.5297 -0.0023 -0.0027 0.0012 0.0083 0.0212 0.0509 -0.0040 0.0167 -0.0087 -0.0028 0.0087 0.0114 -0.0187 -6826.1047 -1562.4576 -157.6912 -0.0492 -0.0406 -0.0259 0.0929 0.0464 0.0801 -1349.3307 -1224.8929 -316.2871 -0.0651 -0.0082 -0.0094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439.72299999999984 AuxInfo=1/0/N:7,9,8,10,5,6,13,14,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18BrBrBrBrC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s5;s6;s1s9;s2s10s11;s3s7;s4s8s13;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.481124 0.000000 8.233655 8.939288 0.000000 8.939292 8.233610 3.481118 0.000000 4.240600 4.797901 4.240585 4.797890 0.000000 4.797893 4.240579 4.797892 4.240584 1.447008 0.000000 5.376106 6.227805 2.885055 4.266932 1.430440 2.480793 0.000000 6.227810 5.376091 4.266909 2.885033 2.480792 1.430452 2.839069 0.000000 2.885055 4.266929 5.376106 6.227805 1.430450 2.480789 2.499373 3.782485 0.000000 4.266917 2.885035 6.227804 5.376088 2.480798 1.430447 3.782485 2.499380 2.839068 0.000000 1.950169 2.965369 6.653076 7.018082 2.457022 2.848016 3.772727 4.278238 1.396969 2.453841 0.000000 2.965340 1.950178 7.018080 6.653061 2.848016 2.457011 4.278225 3.772733 2.453826 1.396974 1.433488 0.000000 6.653074 7.018074 1.950173 2.965365 2.457004 2.848012 1.396971 2.453829 3.772724 4.278228 4.914007 5.118819 0.000000 7.018085 6.653061 2.965336 1.950176 2.848008 2.457016 2.453832 1.396970 4.278227 3.772731 5.118828 4.914009 1.433483 0.000000 5.433136 6.857191 2.958692 5.124068 2.189864 3.474293 1.094398 3.933425 2.738810 4.666393 4.129546 4.925477 2.158732 3.444898 0.000000 6.857166 5.433083 5.124056 2.958683 3.474282 2.189855 3.933425 1.094398 4.666375 2.738788 4.925469 4.129527 3.444908 2.158750 5.027749 0.000000 2.958707 5.124076 5.433118 6.857176 2.189859 3.474283 2.738791 4.666382 1.094398 3.933424 2.158736 3.444899 4.129528 4.925466 2.521962 5.624802 0.000000 5.124059 2.958678 6.857164 5.433088 3.474288 2.189855 4.666379 2.738795 3.933422 1.094396 3.444914 2.158749 4.925463 4.129530 5.624813 2.521935 5.027745 0.000000 0.4529420 0.0883340 0.0739182 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= 151 151 151 151 151 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 18774 LenC2= 3847 LenP2D= 13479. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T EigKep= 4.16D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -436.250900802402 -436.274316465446 -0.023415663044 -436.422857585748 -0.148541120303 -436.424308738053 -0.001451152305 -436.433125299925 -0.008816561872 -436.433516038055 -0.000390738130 -436.433554914772 -0.000038876717 -436.433555171118 -0.000000256346 -436.433555181842 -0.000000010723 -436.433555190845 -0.000000009003 -436.433555191438 -0.000000000593 -436.433555191442 -0.000000000004 -436.433555191437 0.000000000004 -436.433555191 13 3.996117904372e+02 -2.354899176225e+03 8.375885412568e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491440. IVT= 89722 IEndB= 89722 NGot= 939524096 MDV= 871823369 LenX= 871823369 LenY= 871799824 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.04701048e-04 2.35221921e-04 -1.50463104e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.017407982 0.008768736 0.000003519 -0.017353700 -0.008697032 -0.000002452 0.017352503 0.008746234 0.000025337 0.017398156 -0.008740723 -0.000007216 -0.000082288 0.007724653 0.000034151 0.000201981 -0.007711790 -0.000009186 0.012229052 0.007400178 0.000009108 0.012079333 -0.007289518 0.000006986 -0.012077289 0.007439540 0.000009919 -0.012164567 -0.007532179 -0.000001515 0.010479689 0.026604903 -0.000001940 0.010417521 -0.026678394 -0.000010836 -0.010508743 0.026653345 -0.000084939 -0.010565471 -0.026690994 0.000031258 0.001104403 0.003383829 -0.000000629 0.001112147 -0.003381483 0.000003580 -0.001097695 0.003314610 -0.000003035 -0.001117050 -0.003313917 -0.000002110 0.026690994 0.010340893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -436.443067493047 -436.443173584001 -0.000106090954 -436.443152935780 0.000020648221 -436.443193288655 -0.000040352875 -436.443194517015 -0.000001228360 -436.443194685711 -0.000000168696 -436.443194700101 -0.000000014390 -436.443194701348 -0.000000001247 -436.443194701358 -0.000000000010 -436.443194701 9 3.988757937768e+02 -2.331954618023e+03 8.265622033094e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491440. IVT= 89722 IEndB= 89722 NGot= 939524096 MDV= 871823369 LenX= 871823369 LenY= 871799824 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= 11628 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 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 -9.993779 -9.993759 -9.993524 -9.993523 -9.958324 -9.958108 -9.948183 -9.948178 -9.948168 -9.948143 -0.849149 -0.824951 -0.783462 -0.776926 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0.733746 0.777952 0.818505 0.849746 0.868207 0.911413 0.914837 0.950768 0.982778 1.013354 1.013957 1.017780 1.061276 1.162232 1.243426 1.301509 1.344538 1.349880 6.640460 7.581246 8.646193 8.855262 22.220554 22.399811 22.501211 22.554923 22.558062 22.656401 22.657739 22.690984 22.738946 22.766562 15.956306 15.958474 15.956351 15.956412 15.954015 15.952928 15.951871 15.952089 15.953527 15.955943 1.383753 1.169863 0.934645 0.900639 0.738297 0.939320 1.334791 1.437093 1.528052 1.543068 1.340960 1.537005 1.077697 1.244521 1.489390 1.231939 1.128037 1.350558 1.215180 0.900151 1.128980 1.175193 0.905806 1.314309 1.355614 0.875752 0.954412 0.779002 0.735945 0.758207 0.869322 0.822178 0.769011 0.789722 1.060925 1.170644 1.422665 1.355679 1.390441 1.527024 1.397877 1.569575 1.522453 1.654987 0.344099 0.336616 0.289855 0.203563 0.185608 0.249458 0.399456 0.239845 0.549923 0.265081 0.264633 0.488070 1.576621 1.131794 1.288270 0.866196 1.606127 1.289456 0.970442 1.185811 1.071140 1.069324 1.804294 1.261530 0.913618 1.428760 1.816339 1.321750 1.103494 1.466188 1.483384 1.266888 2.268811 1.872167 1.587682 1.556644 2.301813 1.155648 1.353326 1.385496 1.310725 2.070795 1.587503 2.216690 1.407239 1.764842 1.514996 1.075866 1.796176 1.679399 1.079058 1.551509 1.122577 1.063842 1.019359 1.936767 1.572152 2.686680 2.340130 1.448969 2.354833 2.026979 3.165652 2.649047 2.228843 2.106644 2.064225 1.940579 1.991678 1.985618 2.159566 3.057192 2.885341 2.965282 2.871328 2.952223 2.933307 3.037287 3.050553 3.128318 2.783584 2.693488 2.906192 2.794668 3.163596 3.408840 3.655597 3.713254 57.396155 57.399101 57.407864 57.393470 57.393140 57.400257 57.397390 57.396111 57.378043 57.374537 3.988757937768D+02 PT420.600S 2017-05-16T09:51:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br Br C C C C C C C C C C H H H H 0.078997 0.078938 0.078975 0.079000 0.444368 0.444342 -0.372552 -0.372532 -0.372573 -0.372452 -0.198558 -0.198338 -0.198516 -0.198359 0.269831 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0.68244 0.73375 0.77795 0.81850 0.84975 0.86821 0.91141 0.91484 0.95077 0.98278 1.01335 1.01396 1.01778 1.06128 1.16223 1.24343 1.30151 1.34454 1.34988 6.64046 7.58125 8.64619 8.85526 22.22055 22.39981 22.50121 22.55492 22.55806 22.65640 22.65774 22.69098 22.73895 22.76656 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 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 -9.99378 -9.99376 -9.99352 -9.99352 -9.95832 -9.95811 -9.94818 -9.94818 -9.94817 -9.94814 -0.84915 -0.82495 -0.78346 -0.77693 -0.77245 -0.73874 -0.73066 -0.68240 -0.67845 -0.59771 -0.58320 -0.57562 -0.49362 -0.48345 -0.47029 -0.43787 -0.42544 -0.41792 -0.41250 -0.39850 -0.38288 -0.37321 -0.36411 -0.34557 -0.33655 -0.31178 -0.31091 -0.29385 -0.28571 -0.28329 -0.26746 -0.26003 -0.25910 -0.25741 -0.23244 -0.22154 -0.10922 -0.08967 -0.07964 -0.07949 -0.04943 -0.04488 -0.03396 0.00571 0.01065 0.02611 0.03532 0.03850 0.04265 0.04804 0.05367 0.05488 0.05611 0.05891 0.06838 0.07599 0.10171 0.10307 0.12117 0.12196 0.16095 0.17556 0.19297 0.19389 0.19590 0.20074 0.21629 0.25218 0.27120 0.29221 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21564 0.78993 1.05014 1.24345 1.35827 0.26097 0.42099 0.54557 0.01203 0.01245 0.01768 1.21564 0.78993 1.05016 1.24343 1.35827 0.26098 0.42098 0.54557 0.01203 0.01245 0.01768 1.21564 0.78993 1.05014 1.24345 1.35827 0.26097 0.42099 0.54557 0.01203 0.01245 0.01768 1.21564 0.78993 1.05015 1.24343 1.35827 0.26098 0.42098 0.54557 0.01203 0.01245 0.01768 1.17434 0.81385 0.75704 0.43051 0.91732 0.91253 0.78239 -0.06800 -0.34403 0.20995 1.17434 0.81385 0.75704 0.43051 0.91731 0.91253 0.78238 -0.06800 -0.34403 0.20995 1.17435 0.81394 0.75239 0.55020 0.89777 0.95057 0.77350 0.01781 0.20941 0.22125 1.17435 0.81394 0.75239 0.55020 0.89777 0.95057 0.77349 0.01781 0.20941 0.22125 1.17435 0.81394 0.75239 0.55020 0.89777 0.95057 0.77349 0.01780 0.20941 0.22125 1.17435 0.81394 0.75239 0.55020 0.89777 0.95057 0.77349 0.01781 0.20941 0.22125 1.17449 0.81395 0.73946 0.71327 0.82851 0.87721 0.82619 0.01148 -0.05838 0.26138 1.17449 0.81395 0.73946 0.71326 0.82851 0.87721 0.82619 0.01149 -0.05840 0.26138 1.17449 0.81395 0.73946 0.71326 0.82851 0.87721 0.82619 0.01148 -0.05839 0.26138 1.17449 0.81395 0.73946 0.71326 0.82851 0.87721 0.82619 0.01149 -0.05840 0.26138 0.51044 0.22077 0.51044 0.22077 0.51044 0.22078 0.51044 0.22077 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br Br C C C C C C C C C C H H H H 0.072895 0.072892 0.072893 0.072893 0.414117 0.414108 -0.361181 -0.361180 -0.361176 -0.361181 -0.187565 -0.187549 -0.187561 -0.187548 0.268786 0.268785 0.268783 0.268788 0.00000 -3.95375558e-06 2.13113651e-05 3.70797900e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0001 0.0001 0.0001 -127.3373 -107.5654 -121.7669 -0.0001 0.0002 0.0021 -8.4474 11.3245 -2.8770 -0.0001 0.0002 0.0021 -0.0002 -0.0108 -0.0154 0.0000 -0.0035 -0.0036 0.0001 -0.0039 -0.0037 -0.0042 -7081.7195 -1592.8753 -159.6608 -0.0027 -0.0107 0.0003 -0.0362 -0.0208 -0.0600 -1403.5416 -1279.3031 -323.0078 -0.0221 -0.0043 0.0000 0 -436.4431947 9.455E-9 6.593E-4 -6.2804531,8.4194626,-2.1390096,-0.0000588,0.0001495,0.0015913 C01 [X(C10H4Br4)] -0.000004 0.0000213 0.0000371 @ 0.000054951 -0.000064943 0.000000151 0.000055025 0.000068382 -0.000000325 -0.000055431 -0.000065151 0.000002659 -0.000054612 0.000067968 -0.000005157 -0.000009257 -0.001805159 -0.000004073 0.000005811 0.001802935 0.000002013 0.001054100 -0.000253430 -0.000001098 0.001042209 0.000256684 0.000002195 -0.001046433 -0.000252411 -0.000001124 -0.001048854 0.000260457 0.000001511 0.000520611 0.001645839 0.000001499 0.000521950 -0.001655412 -0.000000414 -0.000517520 0.001650480 0.000004938 -0.000521578 -0.001655321 -0.000000083 -0.000234255 -0.000129222 -0.000001971 -0.000231193 0.000129253 0.000000357 0.000232671 -0.000128952 -0.000000813 0.000231806 0.000128004 -0.000000265 439.72299999999984 AuxInfo=1/0/N:7,9,8,10,5,6,13,14,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18BrBrBrBrC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s5;s6;s1s9;s2s10s11;s3s7;s4s8s13;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000050918 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H4Br4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 439.72299999999984 0 1 AuxInfo=1/0/N:7,9,8,10,5,6,13,14,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18BrBrBrBrC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s5;s6;s1s9;s2s10s11;s3s7;s4s8s13;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23893.inp" -scrdir="/scratch/" chk=000050918-Freq.chk nprocshared=8 mem=31GB #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 000050918 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 79 79 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001805 0.000659 0.005989 0.001890 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.710342e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.0734334932 152 332 152 46 46 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439.72299999999984 AuxInfo=1/0/N:7,9,8,10,5,6,13,14,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18BrBrBrBrC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s5;s6;s1s9;s2s10s11;s3s7;s4s8s13;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.481124 0.000000 8.233654 8.939288 0.000000 8.939291 8.233610 3.481118 0.000000 4.240600 4.797901 4.240585 4.797890 0.000000 4.797892 4.240579 4.797892 4.240584 1.447007 0.000000 5.376105 6.227805 2.885055 4.266932 1.430439 2.480792 0.000000 6.227810 5.376091 4.266909 2.885033 2.480792 1.430452 2.839069 0.000000 2.885055 4.266929 5.376105 6.227805 1.430450 2.480789 2.499372 3.782485 0.000000 4.266918 2.885035 6.227804 5.376088 2.480798 1.430447 3.782485 2.499380 2.839069 0.000000 1.950169 2.965368 6.653075 7.018082 2.457021 2.848016 3.772727 4.278237 1.396969 2.453841 0.000000 2.965341 1.950178 7.018079 6.653061 2.848016 2.457010 4.278224 3.772732 2.453827 1.396973 1.433488 0.000000 6.653074 7.018074 1.950173 2.965366 2.457004 2.848012 1.396971 2.453829 3.772724 4.278229 4.914007 5.118819 0.000000 7.018085 6.653061 2.965337 1.950176 2.848008 2.457016 2.453832 1.396970 4.278227 3.772731 5.118827 4.914008 1.433484 0.000000 5.433135 6.857191 2.958691 5.124069 2.189864 3.474293 1.094398 3.933425 2.738810 4.666394 4.129546 4.925478 2.158732 3.444899 0.000000 6.857165 5.433083 5.124057 2.958683 3.474282 2.189856 3.933425 1.094398 4.666376 2.738788 4.925469 4.129526 3.444908 2.158750 5.027749 0.000000 2.958707 5.124076 5.433118 6.857176 2.189859 3.474282 2.738791 4.666381 1.094397 3.933424 2.158736 3.444899 4.129527 4.925465 2.521962 5.624802 0.000000 5.124059 2.958678 6.857163 5.433087 3.474287 2.189855 4.666378 2.738794 3.933422 1.094395 3.444914 2.158748 4.925463 4.129530 5.624814 2.521934 5.027745 0.000000 C10H4Br4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439.72299999999984 AuxInfo=1/0/N:7,9,8,10,5,6,13,14,11,12,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18BrBrBrBrC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s5;s6;s1s9;s2s10s11;s3s7;s4s8s13;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.4529420 0.0883340 0.0739183 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= 3916 NPrTT= 18774 LenC2= 3847 LenP2D= 13479. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T EigKep= 4.16D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -436.281964360518 -436.297507393382 -0.015543032864 -436.431010765829 -0.133503372447 -436.432540070231 -0.001529304402 -436.442638107727 -0.010098037495 -436.443148488558 -0.000510380832 -436.443194421090 -0.000045932532 -436.443194687210 -0.000000266119 -436.443194706047 -0.000000018837 -436.443194706428 -0.000000000381 -436.443194706566 -0.000000000139 -436.443194706564 0.000000000002 -436.443194707 12 3.988757937066e+02 -2.331954629562e+03 8.265622076561e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491984. IVT= 90266 IEndB= 90266 NGot= 4160749568 MDV= 4093048297 LenX= 4093048297 LenY= 4093024752 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749232 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407452. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.55D-15 1.75D-09 XBig12= 8.81D+02 1.93D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.55D-15 1.75D-09 XBig12= 1.30D+02 3.48D+00. 54 vectors produced by pass 2 Test12= 8.55D-15 1.75D-09 XBig12= 2.34D+00 3.46D-01. 54 vectors produced by pass 3 Test12= 8.55D-15 1.75D-09 XBig12= 6.61D-03 1.46D-02. 54 vectors produced by pass 4 Test12= 8.55D-15 1.75D-09 XBig12= 1.22D-06 2.08D-04. 17 vectors produced by pass 5 Test12= 8.55D-15 1.75D-09 XBig12= 2.04D-10 2.55D-06. 2 vectors produced by pass 6 Test12= 8.55D-15 1.75D-09 XBig12= 2.13D-14 2.83D-08. 1 vectors produced by pass 7 Test12= 8.55D-15 1.75D-09 XBig12= 8.95D-17 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 290 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.452 0.000 173.178 -0.002 0.010 58.463 619.430 -0.001 338.713 -0.003 0.030 82.392 (Enter /mnt/data/applications/G09/g09/l716.exe) PT626.600S 2017-05-16T09:53:06.000+02:00 -9.99378 -9.99376 -9.99352 -9.99352 -9.95832 -9.95811 -9.94818 -9.94818 -9.94817 -9.94814 -0.84915 -0.82495 -0.78346 -0.77693 -0.77245 -0.73874 -0.73066 -0.68240 -0.67845 -0.59771 -0.58320 -0.57562 -0.49362 -0.48345 -0.47029 -0.43787 -0.42544 -0.41792 -0.41250 -0.39850 -0.38288 -0.37321 -0.36411 -0.34557 -0.33655 -0.31178 -0.31091 -0.29385 -0.28571 -0.28329 -0.26746 -0.26003 -0.25910 -0.25741 -0.23244 -0.22154 -0.10922 -0.08967 -0.07964 -0.07949 -0.04943 -0.04488 -0.03396 0.00571 0.01065 0.02611 0.03532 0.03850 0.04265 0.04804 0.05367 0.05488 0.05611 0.05891 0.06838 0.07599 0.10171 0.10307 0.12117 0.12196 0.16095 0.17556 0.19297 0.19389 0.19590 0.20074 0.21629 0.25218 0.27120 0.29221 0.29438 0.30147 0.31206 0.31608 0.33141 0.33329 0.33549 0.33854 0.35073 0.35112 0.35563 0.36253 0.36365 0.36491 0.38718 0.38872 0.39602 0.39716 0.40509 0.40975 0.41456 0.43635 0.43813 0.43843 0.44269 0.45073 0.45318 0.46427 0.47678 0.49511 0.50196 0.50566 0.51733 0.52632 0.57416 0.58742 0.60215 0.64482 0.67477 0.68244 0.73375 0.77795 0.81851 0.84975 0.86821 0.91141 0.91484 0.95077 0.98278 1.01335 1.01396 1.01778 1.06128 1.16223 1.24343 1.30151 1.34454 1.34988 6.64046 7.58125 8.64619 8.85526 22.22055 22.39981 22.50121 22.55492 22.55806 22.65640 22.65774 22.69098 22.73895 22.76656 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br Br C C C C C C C C C C H H H H 0.072896 0.072892 0.072893 0.072893 0.414117 0.414108 -0.361181 -0.361180 -0.361177 -0.361180 -0.187565 -0.187549 -0.187562 -0.187548 0.268785 0.268785 0.268784 0.268788 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 Br Br Br Br C C C C C C C C C C 0.072896 0.072892 0.072893 0.072893 0.414117 0.414108 -0.092395 -0.092394 -0.092393 -0.092392 -0.187565 -0.187549 -0.187562 -0.187548 0.00000 -3.13355238e-06 -1.94255204e-05 -3.68406726e-05 3.44452380e+02 -3.49655651e-04 1.73178434e+02 -2.09251317e-03 1.02445595e-02 5.84628730e+01 -0.0003 -0.0001 0.0003 4.4060 6.6129 7.1750 32.2451 55.6460 100.1928 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 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 32.2451 55.6460 100.1928 114.0340 116.1121 126.0395 178.3310 186.2033 186.5755 278.1546 289.0612 343.9180 348.6430 392.0945 417.3893 472.9818 490.2029 599.3411 625.6790 631.3864 635.1990 654.7761 749.6612 795.8569 861.0834 862.1523 873.8335 914.3539 924.3968 926.1215 1093.6493 1098.1996 1229.0468 1229.4996 1230.2428 1281.9204 1347.3715 1368.6107 1399.3212 1430.1857 1470.3728 1548.7151 1549.0323 1606.6639 3155.5779 3156.8211 3158.2009 3159.7120 62.8532 11.1140 22.2062 5.3283 77.9757 61.1627 39.9001 9.4394 57.8799 14.0908 4.9864 9.7136 8.1254 11.0209 3.2675 2.7756 5.1583 11.4873 7.8926 10.2254 7.3685 5.0018 2.6997 4.6897 1.3242 1.3490 11.5689 1.7660 6.4740 1.5134 2.2992 2.5737 1.1728 2.0568 5.6437 1.3285 10.0146 7.7172 2.0422 11.9327 4.4670 6.9622 7.5574 7.3751 1.0922 1.0921 1.0934 1.0920 0.0385 0.0203 0.1313 0.0408 0.6194 0.5725 0.7476 0.1928 1.1871 0.6423 0.2455 0.6769 0.5819 0.9983 0.3354 0.3658 0.7303 2.4312 1.8204 2.4017 1.7517 1.2635 0.8939 1.7501 0.5785 0.5908 5.2048 0.8699 3.2594 0.7648 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