Gaussian 09 GINC-KIMIK2035 CBGUSER 000180583 EM64L-G09RevD.01 20-Sep-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 303.9363999999998 0 1 AuxInfo=1/0/N:14,11,12,7,8,13,10,6,4,9,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s2s6;s5;s7;s8;s9s10;s11s12;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31418.inp" -scrdir="/scratch/" chk=000180583.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 000180583 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 5 9 4 5 6 7 8 10 9 15 11 16 12 17 13 13 18 14 19 14 20 21 22 1.907 1.9102 1.481 1.403 1.4048 1.4026 1.4026 1.3974 1.3948 1.0927 1.3974 1.089 1.3974 1.089 1.3974 1.3982 1.0923 1.3988 1.089 1.3988 1.089 1.0914 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 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 4 4 5 3 3 7 1 1 3 3 3 9 4 4 11 4 4 12 2 2 6 5 5 13 7 7 14 8 8 14 9 9 10 11 11 12 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 12 12 12 13 13 13 14 14 14 5 6 6 7 8 8 3 10 10 9 15 15 11 16 16 12 17 17 6 13 13 13 18 18 14 19 19 14 20 20 10 21 21 12 22 22 121.5371 119.5493 118.9136 119.874 119.8737 120.2514 119.7484 118.8925 121.3591 119.375 119.5032 121.1218 119.6826 120.0331 120.2829 119.6826 120.033 120.283 119.16 119.1536 121.6863 119.5938 120.6446 119.7617 120.1799 119.8219 119.998 120.18 119.8221 119.9978 119.0723 120.953 119.9747 120.0234 119.9882 119.9882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 1 1 3 3 3 3 15 15 4 4 16 16 4 4 17 17 2 2 6 6 5 5 18 18 7 7 19 19 8 8 20 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 8 7 8 1 10 1 10 9 15 9 15 11 16 11 16 12 17 12 17 13 18 13 18 2 13 2 13 14 19 14 19 14 20 14 20 10 21 10 21 9 21 9 21 12 22 12 22 11 22 11 22 -90.1831 90.1677 89.8177 -89.8315 0.0003 -179.9989 179.9996 0.0004 179.999 -0.0012 -0.0003 179.9996 -179.5749 0.8552 0.073 -179.4969 179.5749 -0.8557 -0.073 179.4965 -179.9994 0.0004 -0.0002 179.9995 179.9989 0.0 -0.0009 -179.9998 0.0058 -179.8702 179.5746 -0.3014 -0.0057 179.8695 -179.5741 0.3012 -179.9987 0.0005 0.0002 179.9994 0.0 -179.9993 -179.9998 0.0009 -0.0843 -179.9446 179.7915 -0.0689 0.0842 179.9446 -179.7908 0.0695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 4851 NPrTT= 24159 LenC2= 4620 LenP2D= 16163. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T EigKep= 7.12D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01017 0.01716 0.01736 0.02049 0.02060 0.02082 0.02085 0.02093 0.02095 0.02105 0.02106 0.02110 0.02110 0.02114 0.02116 0.02116 0.02119 0.02129 0.02142 0.15763 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16062 0.17740 0.18210 0.21609 0.22000 0.22079 0.22409 0.23584 0.23802 0.24985 0.24994 0.25000 0.25452 0.34094 0.34521 0.34571 0.34683 0.34905 0.34930 0.34933 0.34937 0.34973 0.41625 0.41657 0.41677 0.41895 0.43897 0.45339 0.45352 0.45801 0.45874 0.45941 0.46203 0.48290 RFO step: Lambda=-8.80277966D-06. 1 2 3 0.00185441 0.00000347 0.00000000 0.00000175 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.70045 3.70621 2.83773 2.68348 2.68546 2.68018 2.68018 2.66814 2.66199 2.06698 2.67078 2.07086 2.67078 2.07086 2.66353 2.66840 2.06687 2.67255 2.07062 2.67255 2.07062 2.06655 2.07065 2.15273 2.07696 2.05349 2.10059 2.10059 2.08182 2.09981 2.05940 2.12398 2.10347 2.07322 2.10650 2.10014 2.08630 2.09673 2.10014 2.08630 2.09673 2.08149 2.08318 2.11851 2.09465 2.09947 2.08906 2.09740 2.09018 2.09560 2.09740 2.09018 2.09560 2.07228 2.11347 2.09744 2.08946 2.09686 2.09686 -1.58160 1.58126 1.56000 -1.56033 0.00001 -3.14158 -3.14158 0.00000 3.14158 0.00000 0.00000 -3.14159 -3.12414 0.02222 -0.00359 -3.14041 3.12414 -0.02222 0.00359 3.14041 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00159 -3.14005 3.13838 -0.00326 -0.00159 3.14006 -3.13838 0.00326 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00045 -3.14121 -3.14109 0.00043 -0.00045 3.14121 3.14109 -0.00043 0.00057 0.00032 -0.00055 -0.00071 0.00067 -0.00015 -0.00015 -0.00041 -0.00063 -0.00006 -0.00019 -0.00001 -0.00019 -0.00001 -0.00025 0.00035 -0.00011 -0.00018 -0.00004 -0.00018 -0.00004 -0.00014 -0.00004 0.00050 -0.00009 -0.00042 0.00004 0.00004 -0.00008 -0.00039 -0.00023 0.00062 -0.00009 0.00010 0.00000 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00030 -0.00012 0.00041 -0.00022 -0.00004 0.00026 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00003 -0.00030 0.00011 0.00019 -0.00006 0.00003 0.00003 -0.00003 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00002 -0.00001 -0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00113 -0.00124 -0.00075 -0.00122 -0.00023 -0.00023 -0.00023 -0.00066 -0.00059 0.00017 -0.00053 0.00014 -0.00052 0.00014 -0.00028 -0.00024 0.00001 -0.00016 -0.00001 -0.00016 -0.00001 0.00001 -0.00001 0.00063 0.00029 -0.00092 -0.00005 -0.00005 0.00010 -0.00127 -0.00053 0.00180 -0.00061 0.00006 0.00055 -0.00004 0.00009 -0.00005 -0.00004 0.00009 -0.00005 -0.00090 -0.00054 0.00144 -0.00073 0.00025 0.00047 -0.00003 -0.00027 0.00030 -0.00003 -0.00027 0.00030 -0.00099 0.00078 0.00020 0.00005 -0.00002 -0.00002 -0.00006 0.00005 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00069 0.00031 0.00058 0.00020 -0.00069 -0.00031 -0.00058 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 -0.00028 0.00016 0.00011 0.00022 0.00028 -0.00017 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00010 -0.00009 0.00015 0.00015 -0.00010 0.00009 -0.00015 0.00470 0.00315 -0.00129 -0.00098 0.00200 -0.00016 -0.00016 -0.00053 -0.00111 -0.00033 -0.00004 -0.00010 -0.00004 -0.00010 -0.00034 0.00118 -0.00038 -0.00027 -0.00011 -0.00027 -0.00011 -0.00047 -0.00008 0.00206 -0.00061 -0.00145 0.00022 0.00022 -0.00050 -0.00099 -0.00076 0.00175 -0.00002 0.00055 -0.00053 0.00025 -0.00027 0.00002 0.00025 -0.00027 0.00002 -0.00086 -0.00024 0.00111 -0.00058 -0.00073 0.00131 0.00018 -0.00024 0.00006 0.00018 -0.00024 0.00006 -0.00081 -0.00010 0.00091 -0.00036 0.00018 0.00018 -0.00163 0.00153 -0.00164 0.00152 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00118 0.00242 -0.00194 -0.00070 -0.00118 -0.00242 0.00194 0.00070 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 0.00092 -0.00041 -0.00033 -0.00084 -0.00092 0.00041 0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00038 0.00019 -0.00046 -0.00027 0.00038 -0.00020 0.00046 0.00357 0.00191 -0.00203 -0.00221 0.00177 -0.00039 -0.00039 -0.00119 -0.00170 -0.00015 -0.00056 0.00004 -0.00056 0.00004 -0.00063 0.00094 -0.00037 -0.00043 -0.00012 -0.00043 -0.00012 -0.00046 -0.00009 0.00269 -0.00032 -0.00237 0.00017 0.00017 -0.00040 -0.00226 -0.00129 0.00355 -0.00062 0.00061 0.00001 0.00021 -0.00018 -0.00003 0.00021 -0.00018 -0.00003 -0.00177 -0.00078 0.00255 -0.00131 -0.00048 0.00178 0.00015 -0.00051 0.00036 0.00015 -0.00051 0.00037 -0.00179 0.00068 0.00111 -0.00031 0.00016 0.00016 -0.00169 0.00157 -0.00170 0.00157 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00187 0.00273 -0.00136 -0.00050 -0.00187 -0.00273 0.00136 0.00050 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00062 0.00065 -0.00024 -0.00022 -0.00062 -0.00064 0.00024 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00028 0.00010 -0.00030 -0.00013 0.00028 -0.00011 0.00030 3.70402 3.70812 2.83570 2.68127 2.68723 2.67979 2.67979 2.66695 2.66029 2.06682 2.67022 2.07090 2.67022 2.07090 2.66291 2.66934 2.06650 2.67212 2.07050 2.67212 2.07050 2.06609 2.07057 2.15543 2.07664 2.05112 2.10076 2.10075 2.08142 2.09755 2.05810 2.12753 2.10284 2.07383 2.10652 2.10035 2.08612 2.09670 2.10035 2.08612 2.09670 2.07973 2.08241 2.12105 2.09335 2.09900 2.09084 2.09755 2.08967 2.09597 2.09755 2.08967 2.09597 2.07048 2.11415 2.09856 2.08914 2.09702 2.09702 -1.58330 1.58283 1.55830 -1.55876 0.00002 -3.14159 -3.14158 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.12227 0.02495 -0.00495 -3.14091 3.12227 -0.02495 0.00494 3.14091 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00221 -3.13941 3.13814 -0.00348 -0.00221 3.13941 -3.13814 0.00348 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00058 -3.14149 -3.14099 0.00013 -0.00058 3.14149 3.14099 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000715 0.000196 0.008014 0.001854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.569719e-06 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 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 5 9 4 5 6 7 8 10 9 15 11 16 12 17 13 13 18 14 19 14 20 21 22 1.9582 1.9612 1.5017 1.42 1.4211 1.4183 1.4183 1.4119 1.4087 1.0938 1.4133 1.0959 1.4133 1.0959 1.4095 1.4121 1.0937 1.4143 1.0957 1.4143 1.0957 1.0936 1.0957 -DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 4 5 3 3 7 1 1 3 3 3 9 4 4 11 4 4 12 2 2 6 5 5 13 7 7 14 8 8 14 9 9 10 11 11 12 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 12 12 12 13 13 13 14 14 14 5 6 6 7 8 8 3 10 10 9 15 15 11 16 16 12 17 17 6 13 13 13 18 18 14 19 19 14 20 20 10 21 21 12 22 22 123.3426 119.0011 117.6563 120.355 120.3547 119.2793 120.3105 117.9947 121.6949 120.5197 118.7866 120.6937 120.3294 119.5364 120.1336 120.3294 119.5364 120.1336 119.2608 119.3577 121.3815 120.0148 120.291 119.6941 120.1722 119.7585 120.0693 120.1722 119.7586 120.0692 118.7327 121.0927 120.1746 119.7172 120.1414 120.1414 -DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-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 = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 1 1 3 3 3 3 15 15 4 4 16 16 4 4 17 17 2 2 6 6 5 5 18 18 7 7 19 19 8 8 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 7 8 7 8 1 10 1 10 9 15 9 15 11 16 11 16 12 17 12 17 13 18 13 18 2 13 2 13 14 19 14 19 14 20 14 20 10 21 10 21 9 21 9 21 12 22 12 22 11 22 11 -90.6192 90.5994 89.3812 -89.4002 0.0008 -179.9995 -179.9995 0.0001 179.9995 -0.0002 -0.0001 -179.9998 -179.0001 1.2733 -0.2057 -179.9323 179.0001 -1.2731 0.2057 179.9325 179.9996 -0.0003 0.0 -179.9999 -179.9999 0.0 -0.0002 179.9997 0.0911 -179.9118 179.816 -0.1869 -0.091 179.912 -179.8162 0.1868 180.0 -0.0001 0.0001 180.0 -0.0001 180.0 179.9998 -0.0001 0.0258 -179.9782 -179.9714 0.0247 -0.0258 179.9781 179.9713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.9363999999998 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0.01112 0.58408 0.00026 -0.79398 0.28431 0.00061 0.93722 0.57924 0.00015 0.00054 -0.37644 -0.52561 -0.36124 0.00014 0.59006 -0.00009 -1.09180 0.00036 -0.35154 1.56771 0.00028 -0.00002 1.65282 -0.64468 -0.21692 0.86393 -0.00016 -0.28061 0.70564 -0.56334 -0.56406 0.00002 -0.31137 -0.00101 0.54274 0.00046 0.00042 0.34102 -0.64944 0.00035 -0.43467 -0.00028 -0.66764 2.91910 -1.79473 0.00000 -1.82435 -0.82757 0.00017 0.01833 0.24511 0.06170 0.00003 0.09244 -0.29117 -0.60285 0.00363 -1.09896 0.01227 -0.01333 -0.23751 0.13035 -0.57703 0.00029 -1.72656 1.31498 -0.49548 -0.00002 -0.86602 3.70623 -0.83269 -0.00015 -0.22032 -2.28818 0.05461 0.11139 -0.07235 -0.09210 -0.04946 -0.05684 -0.00034 -0.11029 -0.00128 -0.04275 0.00000 -0.07597 -0.00487 -0.03155 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 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21303 0.79290 1.22490 1.09299 1.35469 0.39166 0.28502 0.53808 0.02024 0.01982 0.02204 1.21310 0.79104 1.21033 1.10448 1.35752 0.39115 0.30223 0.54904 0.02244 0.01448 0.01946 1.17432 0.81378 0.75584 0.40197 0.92803 0.90783 0.78214 -0.07364 -0.30601 0.20600 1.17432 0.81385 0.75205 0.43716 0.89807 0.79131 0.93189 -0.13478 0.24407 -0.15526 1.17444 0.81382 0.73932 0.74120 0.89231 0.84135 0.83130 0.09473 0.00742 0.29079 1.17436 0.81392 0.75436 0.52875 0.90533 0.94826 0.77705 -0.01834 0.21374 0.21641 1.17437 0.81399 0.75405 0.53264 0.92449 0.76679 0.93393 0.06265 0.22460 0.17026 1.17437 0.81399 0.75405 0.53263 0.92449 0.76679 0.93393 0.06265 0.22460 0.17025 1.17446 0.81398 0.74775 0.65259 0.89096 0.84673 0.82503 0.01070 -0.02659 0.27552 1.17437 0.81403 0.75693 0.50191 0.90748 0.95021 0.76911 -0.05488 0.13724 0.21737 1.17439 0.81412 0.75656 0.50899 0.92184 0.75879 0.94003 0.01936 0.23350 0.09360 1.17439 0.81412 0.75656 0.50899 0.92184 0.75879 0.94003 0.01936 0.23349 0.09361 1.17436 0.81407 0.75549 0.51685 0.95404 0.89965 0.77524 0.16841 -0.08451 0.21794 1.17439 0.81414 0.75602 0.52240 0.94121 0.76081 0.91759 0.14799 0.23848 -0.03327 0.51097 0.21259 0.51781 0.23382 0.51781 0.23381 0.51238 0.23102 0.51893 0.24774 0.51893 0.24774 0.51269 0.22986 0.51901 0.24666 -0.7736 -0.0753 0.0000 0.7772 -90.7229 -102.3484 -96.5662 -7.1706 -0.0011 -0.0018 5.8230 -5.8025 -0.0204 -7.1706 -0.0011 -0.0018 -124.0103 8.9310 0.0011 -22.3798 -9.9260 -0.0011 -53.0158 7.2473 -0.0027 0.0064 -3577.4963 -1592.0463 -342.7840 -361.0988 -0.0130 -221.9017 -0.0383 0.0036 -0.0657 -902.1251 -688.9089 -353.3582 -0.0255 0.0109 -93.0937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.9363999999998 AuxInfo=1/0/N:14,11,12,7,8,13,10,6,4,9,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s2s6;s5;s7;s8;s9s10;s11s12;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.714808 0.000000 2.942412 4.261112 0.000000 3.262952 5.427004 1.501664 0.000000 1.958193 4.757157 1.420037 2.572088 0.000000 4.255603 2.920886 1.421082 2.518669 2.430914 0.000000 3.842110 6.152375 2.533602 1.418288 3.453985 3.385649 0.000000 3.841800 6.152566 2.533599 1.418289 3.453836 3.385795 2.447579 0.000000 4.753593 1.961244 2.457031 3.819740 2.795935 1.408664 4.661218 4.661321 0.000000 2.902341 4.241400 2.473224 3.867127 1.411920 2.822055 4.721347 4.721235 2.427772 0.000000 4.785686 7.382201 3.832127 2.456304 4.738411 4.650060 1.413318 2.825667 5.988800 6.066366 0.000000 4.785437 7.382359 3.832124 2.456303 4.738302 4.650165 2.825666 1.413317 5.988879 6.066278 2.446060 0.000000 4.235422 2.922944 2.864381 4.365482 2.445816 2.457396 5.227117 5.227111 1.409482 1.412055 6.608760 6.608754 0.000000 5.196505 7.929472 4.341858 2.840316 5.267990 5.171329 2.450869 2.450869 6.556243 6.641040 1.414252 1.414253 7.204561 0.000000 5.113110 3.025360 2.170917 2.699258 3.421785 1.093797 3.397741 3.398001 2.180301 3.915852 4.474124 4.474320 3.448380 4.928535 0.000000 3.984673 5.974315 2.738985 2.178265 3.482691 3.437370 1.095854 3.439823 4.531340 4.576027 2.180231 3.921516 5.026084 3.444171 3.543812 0.000000 3.984145 5.974663 2.738980 2.178266 3.482430 3.437625 3.439822 1.095853 4.531527 4.575823 3.921516 2.180229 5.026073 3.444171 3.544252 4.343674 0.000000 2.987628 5.095527 3.460682 4.748883 2.178905 3.915789 5.544574 5.544408 3.421001 1.093741 6.850313 6.850178 2.172623 7.420920 5.009585 5.360502 5.360198 0.000000 5.507962 8.074796 4.708054 3.446632 5.550067 5.461889 2.176090 3.921385 6.753313 6.832805 1.095724 3.440334 7.366890 2.180274 5.251314 2.507319 5.017232 7.580177 0.000000 5.507580 8.075053 4.708051 3.446632 5.549903 5.462049 3.921384 2.176089 6.753438 6.832668 3.440334 1.095724 7.366882 2.180274 5.251611 5.017232 2.507319 7.579962 4.347925 0.000000 5.078971 3.035787 3.957951 5.459016 3.437776 3.450740 6.295404 6.295397 2.185072 2.177642 7.685886 7.685879 1.093572 8.297852 4.355559 6.030784 6.030772 2.503535 8.417690 8.417681 0.000000 6.133535 8.949342 5.437592 3.936058 6.341607 6.239225 3.443973 3.443973 7.632434 7.723921 2.181064 2.181064 8.300074 1.095743 5.930283 4.349829 4.349828 8.480767 2.513474 2.513473 9.393289 0.000000 0.5389858 0.2103623 0.1600153 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= 157 157 157 157 157 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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= 4851 NPrTT= 24159 LenC2= 4619 LenP2D= 16082. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T EigKep= 7.87D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -487.997336801831 -488.058662250854 -0.061325449024 -488.180186396021 -0.121524145166 -488.181809988508 -0.001623592487 -488.184773729311 -0.002963740803 -488.184957366857 -0.000183637545 -488.184976443129 -0.000019076273 -488.184980839791 -0.000004396662 -488.184980922760 -0.000000082968 -488.184980958980 -0.000000036220 -488.184980960465 -0.000000001485 -488.184980960975 -0.000000000510 -488.184980961018 -0.000000000043 -488.184980961018 0.000000000000 -488.184980961 14 4.685010532630e+02 -2.574518143244e+03 8.919129079358e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000783. IVT= 95382 IEndB= 95382 NGot= 939524096 MDV= 860533074 LenX= 860533074 LenY= 860507669 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.04346692e-01 -2.96399445e-02 1.66523222e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.010258299 -0.016993838 -0.000002324 0.012109865 0.015457956 0.000001814 -0.006356690 0.001095736 0.000000696 0.006632031 0.000872853 -0.000000063 0.004652662 0.002372775 0.000002035 -0.002410914 0.006186629 -0.000000064 0.002051126 0.000215984 -0.005554541 0.002052935 0.000211856 0.005553754 0.000098008 -0.001048946 -0.000001206 0.005422486 -0.009532380 -0.000000856 -0.005399979 0.000823624 -0.009186278 -0.005401861 0.000818590 0.009185682 0.010263161 -0.002478939 -0.000001001 -0.010508560 0.001577718 0.000001463 -0.000302351 0.000262784 0.000000315 0.002682469 -0.000314398 -0.003518333 0.002682399 -0.000315515 0.003518332 0.000077585 -0.001003309 -0.000000409 -0.002359627 0.000423320 -0.003979245 -0.002359286 0.000421965 0.003979542 0.001473405 0.000162291 0.000000408 -0.004840563 0.000783243 0.000000279 0.016993838 0.005062790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -488.190163183054 -488.190186758342 -0.000023575287 -488.190181664486 0.000005093856 -488.190199982162 -0.000018317676 -488.190201452029 -0.000001469868 -488.190201489524 -0.000000037494 -488.190201493107 -0.000000003583 -488.190201493296 -0.000000000188 -488.190201493323 -0.000000000028 -488.190201493319 0.000000000004 -488.190201493 10 4.678956857781e+02 -2.553690849754e+03 8.818452991283e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000783. IVT= 95382 IEndB= 95382 NGot= 939524096 MDV= 860533074 LenX= 860533074 LenY= 860507669 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= 12561 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 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 -9.975825 -9.975679 -9.947658 -9.937176 -9.936838 -9.935155 -9.929445 -9.915290 -9.915270 -9.914685 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0.07329 -0.05262 -0.10843 -0.01359 -0.12862 0.00000 -0.04549 -0.08510 -0.04190 0.00000 0.00000 -0.12982 -0.02866 -0.01720 0.00001 0.15560 0.00002 0.00726 0.00000 -0.00185 0.00000 0.00000 0.00077 0.00000 0.00000 0.00000 -0.00185 -0.00145 0.00112 -0.00017 -0.00295 0.00000 0.01413 -0.00001 0.00879 0.00306 0.00000 0.00652 -0.05833 0.00304 -0.05850 0.03615 0.00000 -0.00995 0.00000 -0.01070 0.02964 0.04779 0.10548 -0.02420 -0.00001 -0.02031 0.09774 -0.00005 0.06501 0.00003 0.05232 -0.00003 -0.00287 -0.11151 0.00000 0.02635 -0.00001 0.02372 -0.00094 -0.00825 0.03888 -0.00001 0.09376 0.00002 -0.00406 0.04895 0.01602 -0.00001 -0.01220 0.08541 -0.02383 0.01644 -0.00003 -0.03198 0.00001 0.00023 -0.03776 -0.00001 -0.07592 0.02116 -0.00004 0.02408 -0.00002 -0.01839 0.12240 0.13746 0.02064 -0.00001 -0.05296 -0.00011 -0.02211 0.02354 -0.02345 0.00006 -0.02294 -0.09194 -0.16098 -0.08982 0.12319 0.05988 0.05672 0.10435 -0.05010 0.04231 -0.00005 0.63164 -0.64552 0.10825 0.00004 0.12525 -1.00345 -0.23065 0.00006 0.05599 0.70941 0.01604 0.00647 0.01669 0.01503 0.00531 0.00589 0.00001 0.00961 -0.00200 0.00100 0.00000 0.00416 -0.00412 0.01165 -0.00016 0.00045 0.00110 -0.00003 -0.00014 0.00033 -0.00116 0.00000 0.00016 0.00354 0.00000 -0.00048 -0.00227 -0.00584 0.00175 0.00189 -0.00045 0.00000 -0.00451 0.00611 -0.00651 -0.00415 0.00000 -0.00268 -0.03620 -0.05996 -0.00624 -0.06547 0.00000 -0.01332 -0.08368 -0.04106 0.00000 0.00000 -0.11689 -0.02766 -0.01537 0.00001 0.15389 0.00003 0.00804 0.00000 -0.00003 0.00000 0.00000 0.00043 0.00000 -0.00001 0.00000 0.00048 0.00918 -0.00532 0.00082 -0.05876 0.00003 0.12901 -0.00004 -0.00703 -0.03506 0.00003 0.07442 -0.74522 -0.01983 -0.67949 -0.10752 -0.00003 0.11537 0.00007 -0.35982 0.13676 0.34471 0.80371 -0.31127 -0.00013 0.16803 1.01468 -0.00055 0.61128 0.00022 0.40403 -0.00022 -0.31729 -0.44168 0.00013 0.65997 -0.00014 -0.90541 0.01719 0.15092 1.71560 0.00005 1.59234 0.00021 -0.15087 0.14869 0.62912 -0.00025 -0.18213 0.97810 -0.27512 0.42358 0.00018 -0.00727 0.00019 -0.00392 0.59893 0.00041 0.41251 0.42032 0.00022 -0.22339 -0.00028 -0.48922 1.26133 3.21274 -1.77223 0.00038 -0.88208 -0.00179 -0.35749 0.22516 -0.12481 0.00032 -0.03453 -0.05750 -0.64625 0.63069 -0.86527 0.10956 -0.01535 -0.17541 0.14930 -0.54897 0.00033 -1.68466 1.26903 -0.50911 -0.00003 -1.17825 3.53230 0.84035 -0.00020 -0.18819 -2.28467 0.03401 0.06760 -0.06783 -0.09472 -0.04688 -0.05691 -0.00005 -0.09386 -0.00262 -0.04091 0.00000 -0.07447 0.00297 -0.03647 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 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21445 0.78803 1.23472 1.07052 1.35513 0.41262 0.28530 0.54699 0.02060 0.01870 0.02255 1.21454 0.78585 1.21260 1.08868 1.35796 0.40622 0.30512 0.55555 0.02250 0.01424 0.02026 1.17437 0.81383 0.75412 0.44115 0.91735 0.89675 0.77878 -0.07781 -0.28812 0.21474 1.17436 0.81390 0.75073 0.45880 0.88477 0.78934 0.92377 -0.13390 0.24044 -0.15639 1.17452 0.81384 0.74044 0.75276 0.88196 0.81868 0.82263 0.09422 0.01687 0.28409 1.17439 0.81394 0.75499 0.54253 0.89840 0.94373 0.77199 -0.02437 0.20483 0.22263 1.17441 0.81402 0.75390 0.54869 0.91566 0.76203 0.92776 0.06073 0.22938 0.16462 1.17441 0.81402 0.75391 0.54869 0.91566 0.76203 0.92775 0.06073 0.22938 0.16461 1.17453 0.81400 0.74814 0.66034 0.88034 0.82645 0.81873 0.01642 -0.01230 0.27129 1.17439 0.81406 0.75741 0.51150 0.89926 0.94602 0.76697 -0.05559 0.13231 0.22352 1.17442 0.81415 0.75634 0.52057 0.91212 0.75651 0.93369 0.02260 0.23656 0.09123 1.17442 0.81415 0.75634 0.52056 0.91212 0.75651 0.93369 0.02260 0.23654 0.09125 1.17439 0.81410 0.75618 0.52989 0.95157 0.89177 0.77038 0.16570 -0.08002 0.22209 1.17443 0.81417 0.75604 0.53522 0.93434 0.75636 0.90958 0.14503 0.24068 -0.03065 0.51013 0.21561 0.51464 0.24257 0.51464 0.24257 0.51108 0.23235 0.51558 0.25466 0.51558 0.25466 0.51114 0.23095 0.51558 0.25331 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 Br Br C C C C C C C C C C C C H H H H H H H H 0.030396 0.016486 0.374838 0.254189 -0.400012 -0.303058 -0.351202 -0.351190 -0.197948 -0.169849 -0.218182 -0.218178 -0.196057 -0.235205 0.274259 0.242790 0.242791 0.256570 0.229768 0.229768 0.257916 0.231108 0.00000 -3.12671353e-01 -4.21875917e-03 2.46096814e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7947 -0.0107 0.0001 0.7948 -90.2017 -103.0300 -96.8980 -7.7616 -0.0012 -0.0020 6.5082 -6.3201 -0.1881 -7.7616 -0.0012 -0.0020 -128.1352 11.4954 0.0015 -23.5943 -8.6250 -0.0002 -55.4889 8.5459 -0.0029 0.0071 -3652.9852 -1688.1836 -347.1008 -372.2031 -0.0055 -215.7438 -0.0285 0.0123 -0.0578 -934.2924 -705.9527 -372.4445 -0.0237 0.0157 -93.5015 0 -488.1902015 6.147E-9 4.653E-4 4.8386968,-4.6988479,-0.1398489,-5.7705513,-0.000879,-0.0014933 C01 [X(C12H8Br2)] -0.3126714 -0.0042188 0.0000246 @ -0.000366555 -0.000437103 -0.000000110 0.000153209 0.000286550 -0.000000007 -0.001387478 -0.001485855 -0.000000202 0.000504093 -0.000097243 0.000000207 0.001189529 0.001716572 0.000000872 0.001043910 0.000747571 -0.000000581 -0.000152267 0.000135736 0.000132292 -0.000152241 0.000134815 -0.000132366 -0.001037762 -0.000868068 -0.000000120 -0.000503028 -0.000654074 -0.000000047 0.000062982 -0.000009352 0.000173898 0.000062787 -0.000009210 -0.000174004 0.000577976 0.000585859 0.000000042 0.000084825 -0.000036324 0.000000132 0.000070397 -0.000038059 0.000000001 -0.000000061 -0.000024813 0.000017273 -0.000000110 -0.000024714 -0.000017271 -0.000173575 0.000047610 -0.000000033 0.000058926 -0.000017472 0.000016826 0.000059016 -0.000017364 -0.000016785 -0.000131709 0.000058486 -0.000000008 0.000037137 0.000006452 -0.000000009 303.9363999999998 AuxInfo=1/0/N:14,11,12,7,8,13,10,6,4,9,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s2s6;s5;s7;s8;s9s10;s11s12;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000180583 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H8Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 303.9363999999998 0 1 AuxInfo=1/0/N:14,11,12,7,8,13,10,6,4,9,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s2s6;s5;s7;s8;s9s10;s11s12;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31753.inp" -scrdir="/scratch/" chk=000180583-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000180583 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001732 0.000471 0.035093 0.010288 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.591785e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 715.7596478247 158 358 158 47 47 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 22 22 22 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 0 303.9363999999998 AuxInfo=1/0/N:14,11,12,7,8,13,10,6,4,9,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s2s6;s5;s7;s8;s9s10;s11s12;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.714808 0.000000 2.942412 4.261112 0.000000 3.262951 5.427003 1.501663 0.000000 1.958194 4.757156 1.420036 2.572088 0.000000 4.255603 2.920886 1.421082 2.518670 2.430913 0.000000 3.842110 6.152374 2.533602 1.418288 3.453985 3.385649 0.000000 3.841801 6.152566 2.533599 1.418289 3.453837 3.385796 2.447579 0.000000 4.753594 1.961243 2.457032 3.819741 2.795935 1.408664 4.661219 4.661322 0.000000 2.902342 4.241400 2.473224 3.867127 1.411920 2.822055 4.721347 4.721236 2.427772 0.000000 4.785686 7.382201 3.832127 2.456304 4.738411 4.650060 1.413318 2.825666 5.988801 6.066367 0.000000 4.785437 7.382358 3.832124 2.456303 4.738302 4.650165 2.825667 1.413316 5.988880 6.066279 2.446060 0.000000 4.235422 2.922943 2.864381 4.365482 2.445816 2.457395 5.227117 5.227112 1.409482 1.412055 6.608760 6.608755 0.000000 5.196506 7.929471 4.341858 2.840316 5.267990 5.171329 2.450869 2.450869 6.556243 6.641040 1.414252 1.414253 7.204561 0.000000 5.113110 3.025359 2.170917 2.699258 3.421784 1.093798 3.397741 3.398001 2.180302 3.915852 4.474124 4.474320 3.448380 4.928535 0.000000 3.984674 5.974315 2.738985 2.178265 3.482691 3.437370 1.095853 3.439823 4.531341 4.576028 2.180231 3.921516 5.026084 3.444170 3.543811 0.000000 3.984146 5.974662 2.738980 2.178266 3.482430 3.437625 3.439823 1.095854 4.531528 4.575824 3.921517 2.180229 5.026073 3.444171 3.544252 4.343674 0.000000 2.987629 5.095527 3.460682 4.748883 2.178906 3.915789 5.544574 5.544409 3.421002 1.093741 6.850314 6.850179 2.172623 7.420920 5.009586 5.360503 5.360199 0.000000 5.507962 8.074795 4.708053 3.446632 5.550067 5.461889 2.176089 3.921384 6.753313 6.832804 1.095723 3.440334 7.366889 2.180274 5.251313 2.507318 5.017232 7.580177 0.000000 5.507580 8.075052 4.708051 3.446632 5.549903 5.462050 3.921384 2.176089 6.753438 6.832668 3.440333 1.095724 7.366882 2.180274 5.251610 5.017232 2.507318 7.579963 4.347925 0.000000 5.078972 3.035787 3.957952 5.459016 3.437776 3.450740 6.295404 6.295398 2.185072 2.177642 7.685887 7.685880 1.093572 8.297853 4.355559 6.030785 6.030773 2.503535 8.417690 8.417681 0.000000 6.133534 8.949341 5.437591 3.936058 6.341607 6.239225 3.443973 3.443972 7.632434 7.723921 2.181063 2.181064 8.300074 1.095742 5.930282 4.349828 4.349828 8.480767 2.513473 2.513473 9.393289 0.000000 C12H8Br2 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 0 303.9363999999998 AuxInfo=1/0/N:14,11,12,7,8,13,10,6,4,9,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s2s6;s5;s7;s8;s9s10;s11s12;s6;s7;s8;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5389858 0.2103623 0.1600153 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= 4851 NPrTT= 24159 LenC2= 4619 LenP2D= 16082. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T EigKep= 7.87D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 157 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -488.018972623289 -488.072608049072 -0.053635425783 -488.184168071764 -0.111560022692 -488.185218398707 -0.001050326943 -488.189662539041 -0.004444140334 -488.190248293795 -0.000585754754 -488.190264677469 -0.000016383675 -488.190269711698 -0.000005034228 -488.190269780253 -0.000000068555 -488.190269818571 -0.000000038317 -488.190269819723 -0.000000001153 -488.190269820163 -0.000000000439 -488.190269820184 -0.000000000021 -488.190269820194 -0.000000000010 -488.190269820 14 4.678956347608e+02 -2.553690439948e+03 8.818448875421e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001039. IVT= 95638 IEndB= 95638 NGot= 939524096 MDV= 860532818 LenX= 860532818 LenY= 860507413 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523714 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912188. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 67 vectors produced by pass 0 Test12= 7.56D-15 1.45D-09 XBig12= 4.04D+02 8.09D+00. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.56D-15 1.45D-09 XBig12= 6.07D+01 1.80D+00. 66 vectors produced by pass 2 Test12= 7.56D-15 1.45D-09 XBig12= 7.80D-01 1.49D-01. 66 vectors produced by pass 3 Test12= 7.56D-15 1.45D-09 XBig12= 1.40D-03 5.95D-03. 59 vectors produced by pass 4 Test12= 7.56D-15 1.45D-09 XBig12= 3.15D-07 8.38D-05. 11 vectors produced by pass 5 Test12= 7.56D-15 1.45D-09 XBig12= 3.05D-11 6.92D-07. 2 vectors produced by pass 6 Test12= 7.56D-15 1.45D-09 XBig12= 2.66D-15 5.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 337 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.950 -6.884 149.094 0.003 0.003 98.684 383.222 -9.223 269.933 0.007 0.007 191.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1071.200S 2017-09-20T15:24:37.000+02:00 -9.97583 -9.97568 -9.94766 -9.93718 -9.93685 -9.93517 -9.92944 -9.91528 -9.91526 -9.91468 -9.91451 -9.91425 -0.82493 -0.78737 -0.77497 -0.74241 -0.72293 -0.68235 -0.67929 -0.66262 -0.58589 -0.56233 -0.55364 -0.53018 -0.48122 -0.46188 -0.44625 -0.42664 -0.41353 -0.41090 -0.39036 -0.38446 -0.38120 -0.36260 -0.34978 -0.33788 -0.32559 -0.31227 -0.31001 -0.30559 -0.26403 -0.26295 -0.25874 -0.25103 -0.23365 -0.23085 -0.22074 -0.06690 -0.06320 -0.05846 -0.05187 -0.04312 -0.04312 0.03680 0.04370 0.04659 0.04808 0.04967 0.06034 0.07749 0.08691 0.09666 0.11557 0.12663 0.13116 0.13601 0.14803 0.15695 0.16137 0.17692 0.18909 0.19701 0.20443 0.20619 0.22514 0.25483 0.25702 0.27492 0.28083 0.29091 0.29351 0.30674 0.31863 0.32628 0.33835 0.34653 0.34996 0.35321 0.35328 0.36023 0.36608 0.37221 0.37431 0.38109 0.38506 0.39575 0.39987 0.40329 0.41655 0.42013 0.42103 0.43408 0.43936 0.44999 0.46169 0.46190 0.47217 0.47845 0.50148 0.50921 0.52119 0.55832 0.56972 0.58078 0.60071 0.61275 0.61458 0.63603 0.65987 0.66055 0.72090 0.72734 0.72929 0.77889 0.83386 0.85632 0.91123 0.91127 0.92327 0.92666 0.95354 1.00193 1.00524 1.02454 1.08837 1.10879 1.14462 1.15026 1.19706 1.23208 1.27741 1.30563 1.40604 1.49196 7.31381 7.94837 22.24506 22.40590 22.50059 22.54206 22.54396 22.59141 22.63778 22.65091 22.66099 22.66352 22.76183 22.77142 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 Br Br C C C C C C C C C C C C H H H H H H H H 0.030277 0.016441 0.374689 0.254244 -0.399993 -0.302927 -0.351217 -0.351204 -0.197945 -0.169766 -0.218182 -0.218178 -0.195970 -0.235273 0.274260 0.242792 0.242792 0.256571 0.229775 0.229775 0.257897 0.231141 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 C C C C C C C C C C C C 0.030277 0.016441 0.374689 0.254244 -0.399993 -0.028667 -0.108424 -0.108412 -0.197945 0.086805 0.011593 0.011597 0.061927 -0.004133 0.00000 2.79244843e-01 -1.40947679e-01 2.40996129e-05 2.22950224e+02 -6.88397804e+00 1.49093991e+02 3.46737403e-03 3.30307767e-03 9.86841798e+01 -37.6758 -2.3783 -0.0003 0.0000 0.0005 6.1511 8.0954 52.3272 68.9988 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 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 -37.6709 52.3195 68.9978 82.2433 127.7040 202.7234 205.5783 228.4693 284.3014 319.1582 366.1493 397.4091 416.1555 455.7221 554.5792 576.4856 612.8710 615.7164 670.0148 703.6394 724.1101 762.4867 777.0215 814.9033 849.7848 893.4815 918.6671 955.6032 972.4198 983.6937 988.2948 996.2671 1021.9421 1050.3658 1078.5083 1079.2641 1136.0449 1173.2212 1187.5187 1242.7812 1270.5068 1310.8624 1343.4869 1369.5354 1370.1154 1428.7869 1436.8667 1486.3442 1546.3977 1581.2547 1584.5599 1612.0506 3125.4935 3131.4128 3142.8377 3152.1560 3159.5943 3165.6293 3166.5655 3179.3059 3.8818 7.7071 9.3665 4.2939 12.6709 58.2364 5.2407 6.0211 7.0084 4.6256 4.5992 2.8190 7.5280 3.2977 3.5292 5.0996 7.3721 6.2217 7.1148 1.7323 4.4044 2.4755 3.8474 1.3298 1.2457 1.4204 1.3946 1.3397 1.3872 7.6528 6.4068 1.3192 3.2218 3.2267 1.6013 1.7903 1.4609 1.0532 1.1155 1.5903 1.8024 1.3619 7.7338 7.0758 3.2948 2.1964 2.3913 2.6830 6.7856 7.9180 6.0359 6.2726 1.0846 1.0879 1.0926 1.0970 1.0887 1.0928 1.1018 1.0976 0.0032 0.0124 0.0263 0.0171 0.1217 1.4101 0.1305 0.1852 0.3338 0.2776 0.3633 0.2623 0.7681 0.4035 0.6395 0.9985 1.6315 1.3897 1.8818 0.5053 1.3606 0.8480 1.3686 0.5203 0.5300 0.6681 0.6935 0.7208 0.7729 4.3631 3.6869 0.7715 1.9825 2.0974 1.0974 1.2286 1.1109 0.8541 0.9268 1.4472 1.7142 1.3789 8.2246 7.8194 3.6441 2.6418 2.9088 3.4923 9.5605 11.6646 8.9291 9.6041 6.2426 6.2850 6.3588 6.4220 6.4037 6.4523 6.5092 6.5368 0.0310 0.3761 0.1347 0.6577 0.1904 0.0322 0.1214 0.0058 1.2061 0.6807 1.0813 0.0029 16.3649 16.7965 26.3106 2.9593 4.7368 0.7155 2.9213 49.5966 0.2945 40.4376 8.2238 37.6907 0.0001 13.6520 0.3979 0.0582 0.0507 99.4684 12.5471 0.1442 24.9162 2.8269 8.0214 39.7688 4.7022 0.0153 1.0733 0.4753 8.9725 0.5463 7.3710 0.0044 24.5966 8.6829 95.5769 5.1926 9.9135 12.3475 1.2513 1.5319 1.3809 0.2131 17.5111 34.2743 0.6401 0.4550 21.4207 2.9636 35 35 6 6 6 6 6 6 6 6 6 6 6 6 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