Gaussian 09 GINC-KIMIK2031 CBGUSER 000296107 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 299.9030999999999 0 1 AuxInfo=1/0/N:12,8,10,11,9,6,7,5,13,2,1,3,4/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:21BrBrOO1C3C3C3C3CC3CC3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s6;s8s10;s3s4s7;s8;s9;s9;s10;s11;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6057.inp" -scrdir="/scratch/" chk=000296107.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 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 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 (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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 9 11 13 21 13 6 7 9 8 11 10 13 12 14 15 16 12 17 18 19 20 1.9654 1.9708 1.3809 0.9973 1.2081 1.4154 1.4092 1.4903 1.4045 1.4902 1.4042 1.4846 1.3955 1.0922 1.1134 1.1078 1.3944 1.0938 1.1068 1.108 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 7 5 5 8 5 5 10 6 6 12 1 1 1 5 5 15 7 7 12 2 2 2 6 6 18 8 8 10 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 21 7 9 9 8 11 11 10 13 13 12 14 14 5 15 16 15 16 16 12 17 17 6 18 19 18 19 19 10 20 20 4 7 7 112.1151 118.5334 120.5848 120.8809 119.9021 121.8931 118.2031 120.9096 123.7281 115.3331 120.8422 119.6439 119.5139 109.9867 106.8752 107.4735 113.0496 113.2527 105.8289 120.031 119.7227 120.2453 110.4898 106.2931 107.0207 112.573 113.2322 106.8252 119.7264 120.1705 120.1018 118.9229 112.3535 128.6751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 7 7 9 9 6 6 9 9 6 6 6 7 7 7 5 5 11 11 5 5 5 8 8 8 5 5 13 13 5 5 10 10 6 6 14 14 7 7 17 17 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 4 7 8 11 8 11 10 13 10 13 1 15 16 1 15 16 12 14 12 14 2 18 19 2 18 19 12 17 12 17 3 4 3 4 10 20 10 20 8 20 8 20 1.0782 178.7635 2.6876 -176.8355 -177.6625 2.8145 -1.4555 176.4838 178.8956 -3.1651 -87.1374 153.4926 33.13 92.5042 -26.8658 -147.2283 -1.9333 178.0615 177.6072 -2.398 -85.4244 155.9105 34.6067 95.0447 -23.6203 -144.9242 -0.5803 179.0668 -178.6842 0.963 46.4399 -136.1554 -135.5162 41.8885 -0.1316 -179.7239 179.8736 0.2812 1.3869 -179.0204 -178.2584 1.3343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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 21 21 21 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= 4278 NPrTT= 21177 LenC2= 4132 LenP2D= 14553. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 148 RedAO= T EigKep= 5.88D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00849 0.00910 0.01439 0.01534 0.01674 0.01778 0.01944 0.02006 0.02090 0.02103 0.02131 0.02159 0.04977 0.05943 0.06898 0.07276 0.07496 0.13668 0.15089 0.15463 0.15932 0.16000 0.16001 0.16008 0.16033 0.16056 0.16249 0.21010 0.22123 0.22133 0.23548 0.24789 0.24882 0.25050 0.25791 0.27593 0.32195 0.32648 0.32822 0.32932 0.33422 0.33531 0.34187 0.34457 0.34578 0.34823 0.39438 0.42106 0.43263 0.45177 0.46149 0.47390 0.47468 0.49515 0.68953 0.91841 RFO step: Lambda=-5.38615773D-08. 1 2 3 0.00212309 0.00000207 0.00000000 0.00000145 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.90341 3.90639 2.64767 1.88137 2.37133 2.71053 2.70880 2.83939 2.67715 2.83449 2.68755 2.83634 2.66246 2.07148 2.06496 2.07409 2.65603 2.06772 2.07569 2.07553 2.06795 1.89343 2.06354 2.07074 2.14889 2.10086 2.12535 2.05651 2.09571 2.21127 1.97603 2.11057 2.07770 2.09491 1.93394 1.79853 1.80888 1.97945 1.97609 1.95077 2.11313 2.05836 2.11169 1.95520 1.79651 1.80854 1.96000 2.00001 1.92731 2.08218 2.10238 2.09861 2.09904 2.01857 2.16510 0.03786 -3.13523 0.02446 -3.08392 -3.12256 0.05224 -0.00479 3.11567 -3.14070 -0.02024 -1.50186 2.76853 0.52184 1.63402 -0.37877 -2.62547 -0.02388 3.11980 3.08578 -0.05372 -1.48246 2.78892 0.57143 1.69153 -0.32026 -2.53776 -0.01617 3.12331 -3.13932 0.00015 0.32012 -2.85431 -2.84138 0.26738 0.00279 -3.13235 -3.14092 0.00713 0.01727 -3.13077 -3.12214 0.01301 -0.00003 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00042 -0.00032 0.00003 0.00005 0.00003 -0.00010 -0.00008 0.00003 -0.00008 0.00009 -0.00007 -0.00007 -0.00005 -0.00003 0.00002 0.00002 -0.00007 -0.00002 -0.00001 -0.00001 -0.00001 -0.00024 -0.00007 -0.00001 0.00008 0.00005 -0.00007 0.00003 0.00007 0.00004 -0.00012 -0.00002 0.00003 -0.00001 0.00031 -0.00004 0.00002 -0.00018 -0.00027 0.00022 -0.00005 0.00013 -0.00008 -0.00002 0.00007 0.00008 -0.00016 -0.00016 0.00023 0.00001 0.00002 -0.00003 -0.00031 0.00024 0.00008 0.00010 0.00047 0.00033 0.00025 0.00079 0.00072 -0.00060 -0.00085 -0.00109 -0.00134 -0.00006 -0.00009 0.00000 0.00043 0.00040 0.00049 0.00015 -0.00007 0.00022 0.00000 -0.00051 -0.00048 -0.00053 -0.00058 -0.00055 -0.00060 0.00041 0.00031 0.00063 0.00053 -0.00213 -0.00174 -0.00236 -0.00198 -0.00035 -0.00027 -0.00013 -0.00005 0.00007 -0.00001 0.00018 0.00009 -0.00003 0.00012 0.00005 0.00001 0.00000 0.00009 0.00010 0.00005 0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00002 0.00002 -0.00002 0.00007 0.00000 0.00001 -0.00001 0.00000 0.00011 0.00000 0.00001 -0.00001 0.00000 0.00009 -0.00009 -0.00004 -0.00006 0.00009 0.00000 -0.00002 0.00002 0.00012 -0.00006 0.00003 0.00007 -0.00002 -0.00014 0.00003 -0.00004 0.00001 0.00002 -0.00007 0.00008 0.00001 0.00005 -0.00010 0.00001 -0.00002 0.00001 0.00004 0.00001 -0.00005 0.00021 0.00036 0.00023 0.00033 0.00077 0.00086 -0.00022 -0.00035 -0.00078 -0.00091 -0.00090 -0.00094 -0.00079 -0.00033 -0.00038 -0.00023 -0.00004 0.00016 -0.00013 0.00007 -0.00096 -0.00089 -0.00081 -0.00087 -0.00080 -0.00071 0.00002 0.00006 0.00014 0.00018 -0.00005 0.00010 -0.00018 -0.00002 -0.00016 -0.00018 -0.00037 -0.00039 0.00017 0.00019 0.00013 0.00015 -0.00045 -0.00020 0.00008 0.00006 0.00003 0.00000 0.00002 0.00008 -0.00007 0.00009 -0.00007 -0.00010 -0.00006 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00013 -0.00007 0.00000 0.00007 0.00004 0.00002 -0.00006 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00043 -0.00010 0.00005 -0.00011 -0.00030 0.00009 -0.00002 0.00009 -0.00007 -0.00001 0.00000 0.00017 -0.00015 -0.00011 0.00013 0.00002 0.00000 -0.00002 -0.00027 0.00026 0.00003 0.00031 0.00083 0.00056 0.00058 0.00156 0.00158 -0.00082 -0.00121 -0.00187 -0.00226 -0.00095 -0.00104 -0.00079 0.00010 0.00002 0.00026 0.00011 0.00009 0.00009 0.00007 -0.00147 -0.00137 -0.00133 -0.00145 -0.00135 -0.00131 0.00044 0.00037 0.00077 0.00071 -0.00218 -0.00164 -0.00254 -0.00200 -0.00052 -0.00045 -0.00050 -0.00044 0.00024 0.00018 0.00031 0.00024 3.90296 3.90620 2.64776 1.88144 2.37136 2.71053 2.70882 2.83947 2.67708 2.83458 2.68748 2.83624 2.66240 2.07148 2.06500 2.07409 2.65603 2.06770 2.07569 2.07551 2.06794 1.89330 2.06347 2.07074 2.14896 2.10091 2.12537 2.05645 2.09575 2.21126 1.97600 2.11056 2.07771 2.09492 1.93437 1.79843 1.80893 1.97934 1.97580 1.95086 2.11310 2.05845 2.11162 1.95519 1.79652 1.80870 1.95986 1.99989 1.92744 2.08220 2.10237 2.09860 2.09878 2.01883 2.16513 0.03817 -3.13440 0.02502 -3.08333 -3.12100 0.05383 -0.00562 3.11446 3.14062 -0.02249 -1.50281 2.76750 0.52104 1.63412 -0.37875 -2.62521 -0.02378 3.11989 3.08586 -0.05365 -1.48393 2.78755 0.57010 1.69009 -0.32162 -2.53907 -0.01573 3.12368 -3.13855 0.00086 0.31794 -2.85596 -2.84392 0.26537 0.00227 -3.13280 -3.14142 0.00669 0.01751 -3.13059 -3.12183 0.01325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000013 0.009828 0.002123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.639254e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 9 11 13 21 13 6 7 9 8 11 10 13 12 14 15 16 12 17 18 19 20 2.0656 2.0672 1.4011 0.9956 1.2549 1.4344 1.4334 1.5025 1.4167 1.4999 1.4222 1.5009 1.4089 1.0962 1.0927 1.0976 1.4055 1.0942 1.0984 1.0983 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 13 6 6 7 5 5 8 5 5 10 6 6 12 1 1 1 5 5 15 7 7 12 2 2 2 6 6 18 8 8 10 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 21 7 9 9 8 11 11 10 13 13 12 14 14 5 15 16 15 16 16 12 17 17 6 18 19 18 19 19 10 20 20 4 7 7 108.4855 118.2321 118.6447 123.1225 120.3706 121.7736 117.8296 120.0756 126.6964 113.2183 120.927 119.0434 120.0295 110.8064 103.0483 103.6414 113.4141 113.2218 111.7709 121.0733 117.9354 120.9912 112.0246 102.9326 103.6215 112.2999 114.5919 110.4268 119.3001 120.4573 120.2416 120.2664 115.6557 124.0512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 21 21 7 7 9 9 6 6 9 9 6 6 6 7 7 7 5 5 11 11 5 5 5 8 8 8 5 5 13 13 5 5 10 10 6 6 14 14 7 7 17 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 13 13 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 4 7 8 11 8 11 10 13 10 13 1 15 16 1 15 16 12 14 12 14 2 18 19 2 18 19 12 17 12 17 3 4 3 4 10 20 10 20 8 20 8 2.1695 -179.6355 1.4014 -176.6955 -178.9097 2.9934 -0.2746 178.5146 180.0514 -1.1594 -86.0502 158.6254 29.8991 93.6225 -21.7019 -150.4282 -1.3685 178.7516 176.8021 -3.0779 -84.9389 159.7935 32.7406 96.9178 -18.3498 -145.4027 -0.9262 178.9523 -179.8698 0.0088 18.3413 -163.5402 -162.7988 15.3196 0.1596 -179.4702 -179.9616 0.4085 0.9894 -179.3799 -178.8854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.9030999999999 AuxInfo=1/0/N:12,8,10,11,9,6,7,5,13,2,1,3,4/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:21BrBrOO1C3C3C3C3CC3CC3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s6;s8s10;s3s4s7;s8;s9;s9;s10;s11;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.987622 0.000000 4.001383 5.903468 0.000000 4.550363 7.141566 2.231538 0.000000 2.843533 3.615333 2.956078 3.604159 0.000000 3.602527 2.856714 4.320839 4.788671 1.415376 0.000000 3.659791 4.833634 2.381249 2.430051 1.409170 2.427857 0.000000 4.815372 3.664604 5.019451 5.069087 2.440872 1.404485 2.789330 0.000000 1.965352 3.717562 2.838030 4.053877 1.490261 2.524010 2.522369 3.808988 0.000000 4.853427 5.355371 3.517124 2.964118 2.447559 2.807020 1.404221 2.412831 3.814690 0.000000 3.739369 1.970793 5.380466 6.090679 2.540228 1.490210 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2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|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 1.21356 0.77335 1.35182 1.23562 1.07193 0.53058 0.43772 0.28961 0.03213 0.02398 0.02397 1.21393 0.77164 1.29115 1.36384 1.00207 0.48937 0.54357 0.22973 0.02356 0.02980 0.02093 1.13231 0.85945 0.94843 0.88314 1.13034 1.19135 1.14525 0.35771 0.42398 0.37187 1.13246 0.85921 0.97460 0.84051 1.13581 1.10674 1.16478 0.24083 0.37821 0.35794 1.17436 0.81377 0.75580 0.40035 0.91550 0.89430 0.78791 -0.09341 -0.09930 0.15897 1.17436 0.81389 0.75741 0.36099 0.89628 0.91588 0.79125 -0.20460 -0.14928 0.19228 1.17428 0.81386 0.75602 0.42083 0.88937 0.92742 0.81936 -0.11308 -0.12438 0.19865 1.17439 0.81400 0.75803 0.53812 0.94484 0.91536 0.75914 0.16644 0.06039 0.22340 1.17431 0.81406 0.70817 0.97902 0.99810 0.84016 0.80708 0.39306 0.10140 0.16388 1.17437 0.81398 0.75580 0.56055 0.95021 0.91907 0.75126 0.15498 0.10095 0.20810 1.17434 0.81408 0.71250 0.95955 0.89772 0.96775 0.77014 0.18830 0.30343 0.15701 1.17437 0.81411 0.75679 0.51810 0.91870 0.94305 0.76438 -0.04320 0.15365 0.22497 1.17454 0.81377 0.80553 0.24994 0.93971 0.76338 0.77871 0.14118 0.16233 0.10267 0.51656 0.23705 0.49653 0.13767 0.50589 0.18112 0.51288 0.21910 0.50822 0.18934 0.50487 0.18304 0.51665 0.23844 0.46736 0.14332 -0.5131 1.6630 -0.5128 1.8143 -96.7789 -90.7203 -95.9041 -5.2650 -13.2067 4.5970 -2.3111 3.7475 -1.4363 -5.2650 -13.2067 4.5970 110.4973 139.3252 8.3949 37.4785 26.0343 -5.2161 38.4817 26.8555 5.1330 4.4054 -2640.0838 -1528.5315 -548.4982 -199.3234 -316.6441 -95.3615 36.5377 -130.9773 -0.4589 -658.4156 -475.4644 -340.1308 20.1071 -63.1261 -41.2299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.9030999999999 AuxInfo=1/0/N:12,8,10,11,9,6,7,5,13,2,1,3,4/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:21BrBrOO1C3C3C3C3CC3CC3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s6;s8s10;s3s4s7;s8;s9;s9;s10;s11;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.075349 0.000000 3.858193 6.162792 0.000000 5.172427 7.320333 2.304345 0.000000 2.954523 3.732341 2.991064 3.749460 0.000000 3.677908 2.974652 4.411271 4.885921 1.434353 0.000000 3.818387 4.973909 2.456992 2.436522 1.433436 2.461162 0.000000 4.898918 3.800436 5.175679 5.052546 2.473684 1.416685 2.829150 0.000000 2.065595 3.765858 2.823586 4.383306 1.502540 2.526118 2.581891 3.833765 0.000000 4.997507 5.497322 3.684628 2.794468 2.473994 2.824867 1.422191 2.428723 3.872960 0.000000 3.759567 2.067174 5.445638 6.258836 2.563778 1.499945 3.854801 2.498173 2.945552 4.322467 0.000000 5.458195 5.016581 4.893838 4.194916 2.866280 2.458390 2.462011 1.408912 4.368000 1.405512 3.806963 0.000000 4.164024 6.164805 1.401089 1.254853 2.622759 3.890918 1.500927 4.321307 3.151963 2.441001 5.181152 3.765223 0.000000 5.649778 3.828853 6.253443 6.119801 3.460024 2.171734 3.925275 1.096182 4.696927 3.424507 2.675230 2.175419 5.416876 0.000000 2.545571 4.556489 2.029562 4.007498 2.180952 3.439217 2.758323 4.630028 1.092728 4.161373 3.995585 4.926270 2.796571 5.571446 0.000000 2.557479 2.949831 3.749474 5.403931 2.182371 2.698171 3.457676 4.089482 1.097562 4.624591 2.592837 4.882955 4.155956 4.774798 1.813382 0.000000 5.783136 6.545821 3.923657 2.393887 3.451124 3.918668 2.162850 3.429454 4.741520 1.094191 5.416105 2.180932 2.559994 4.341773 4.853221 5.569532 0.000000 4.568040 2.548736 6.421925 7.004945 3.461978 2.169487 4.609237 2.613829 4.001314 4.809117 1.098407 4.007974 6.016029 2.347960 5.064079 3.676039 5.881198 0.000000 2.992537 2.559088 5.393312 6.447158 2.791451 2.197115 4.177705 3.388632 2.664490 4.891232 1.098325 4.590165 5.324383 3.663193 3.734634 2.231914 5.961316 1.804138 0.000000 6.494463 5.813224 5.830883 4.823873 3.960590 3.450312 3.452607 2.178442 5.462241 2.173080 4.675618 1.094313 4.613793 2.512210 6.003848 5.955102 2.520106 4.687282 5.521448 0.000000 4.545265 7.133727 0.995581 2.353679 3.968169 5.386041 3.298136 6.089126 3.752131 4.383992 6.432285 5.683134 1.959279 7.177204 2.875300 4.660425 4.413940 7.403029 6.343598 6.552499 0.000000 0.4839590 0.2906755 0.2144163 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= 146 146 146 146 147 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4278 NPrTT= 21177 LenC2= 4125 LenP2D= 14480. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 148 RedAO= T EigKep= 6.05D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -524.104085022246 -524.088415704896 0.015669317350 -524.250846296161 -0.162430591265 -524.229941265175 0.020905030986 -524.320170982369 -0.090229717193 -524.331010215093 -0.010839232724 -524.331390031911 -0.000379816818 -524.331456754092 -0.000066722182 -524.331463235983 -0.000006481891 -524.331463962015 -0.000000726032 -524.331463990627 -0.000000028612 -524.331464002995 -0.000000012369 -524.331464003863 -0.000000000868 -524.331464003920 -0.000000000057 -524.331464003934 -0.000000000014 -524.331464004 15 5.047140410386e+02 -2.643472137647e+03 8.990378824526e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531831. IVT= 86080 IEndB= 86080 NGot= 939524096 MDV= 878646166 LenX= 878646166 LenY= 878623821 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.01855982e-01 6.54267917e-01 -2.01741599e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.003420547 -0.016345348 0.017922046 -0.012228674 -0.003692005 -0.019600942 -0.003180404 -0.016251038 -0.026143611 0.050184434 0.025350058 0.042038657 -0.001029364 -0.002391016 -0.005090315 -0.003285088 0.000859345 0.002416936 0.006715711 0.003999723 0.001281274 -0.006893123 0.002751163 0.002640474 -0.001484564 -0.004052942 -0.031555707 0.008660714 0.006223495 0.003167662 0.000291111 -0.008487268 0.024457651 -0.001149572 0.011585462 0.001640940 -0.033125355 -0.015314042 -0.026844756 -0.002736353 -0.000082449 0.000696736 -0.006721764 0.003690062 0.010237732 0.000526356 0.002190431 0.006902549 0.001162347 -0.000676332 -0.000024029 0.002898647 0.001311771 -0.004469538 -0.000162693 0.003351449 -0.004403709 -0.000241572 0.002903872 0.000636533 -0.001621340 0.003075609 0.004093417 0.050184434 0.013529571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -524.344853817271 -524.344952913222 -0.000099095951 -524.344953482818 -0.000000569595 -524.344953401714 0.000000081104 -524.344953683427 -0.000000281713 -524.344953698467 -0.000000015041 -524.344953698941 -0.000000000474 -524.344953699053 -0.000000000112 -524.344953699070 -0.000000000017 -524.344953699062 0.000000000008 -524.344953699 10 5.041246227094e+02 -2.619786260058e+03 8.875011457554e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531831. IVT= 86080 IEndB= 86080 NGot= 939524096 MDV= 878646166 LenX= 878646166 LenY= 878623821 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= 11026 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 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 -18.829666 -18.781482 -10.058236 -9.969945 -9.962286 -9.958401 -9.958024 -9.954362 -9.942115 -9.938708 -9.937846 -1.035600 -0.952112 -0.825027 -0.765608 -0.758129 -0.725312 -0.713420 -0.654018 -0.631073 -0.614903 -0.560639 -0.542815 -0.495590 -0.474824 -0.450202 -0.433159 -0.421133 -0.414558 -0.403114 -0.393380 -0.389913 -0.388368 -0.366948 -0.356391 -0.339648 -0.335664 -0.329075 -0.293417 -0.262760 -0.259149 -0.254582 -0.251887 -0.248797 -0.243677 -0.241454 -0.117491 -0.106467 -0.060221 -0.031708 -0.017443 0.016915 0.029208 0.033630 0.047595 0.052710 0.055705 0.066573 0.084176 0.095382 0.111925 0.115594 0.124256 0.132378 0.142885 0.149429 0.157761 0.161472 0.182303 0.198789 0.203847 0.214866 0.244751 0.246665 0.266459 0.269677 0.284057 0.290227 0.306874 0.317650 0.322479 0.334027 0.342611 0.350302 0.355505 0.365491 0.373132 0.378820 0.393761 0.400421 0.404656 0.409792 0.421436 0.425852 0.430124 0.442436 0.453469 0.466816 0.474188 0.494889 0.501943 0.513928 0.539016 0.555337 0.564614 0.594197 0.601332 0.614121 0.643172 0.677051 0.707011 0.719845 0.733454 0.771601 0.790844 0.822946 0.862789 0.913497 0.931394 0.960994 0.983863 1.001085 1.006219 1.072347 1.089801 1.119377 1.132415 1.154380 1.182120 1.193937 1.257241 1.324897 1.435282 1.566905 1.702274 6.075087 6.971005 22.251370 22.468225 22.520785 22.568078 22.585712 22.596613 22.645224 22.681718 22.763802 41.444345 41.525867 29.115901 29.117012 15.956564 15.957205 15.955024 15.956285 15.954158 15.954836 15.954422 15.953982 15.955125 2.505988 2.847704 1.455420 1.120813 1.019413 1.304602 1.135135 1.400290 1.540972 1.497986 1.591493 1.585419 1.367632 1.160461 1.443191 2.142396 1.303736 1.479158 1.269704 1.350031 1.233596 1.254218 1.599740 1.137813 1.285844 1.426033 1.527165 2.343973 1.329058 1.057517 0.763023 1.480692 1.559631 0.779283 0.932666 1.612776 1.413309 1.508742 1.449531 1.805010 1.241348 0.401383 0.569964 0.331828 0.355783 0.502979 0.589761 1.319603 1.446844 1.146955 1.287620 1.614462 1.885328 1.387089 1.472226 1.393395 1.247239 1.239597 1.703723 1.273183 1.230119 1.305200 1.451096 1.195726 1.264620 1.349570 1.482920 1.547729 1.876873 1.744999 1.683535 1.474287 2.033392 2.242243 1.729741 1.485713 1.846245 1.750365 1.808569 1.680549 1.767003 1.737473 1.685643 1.431683 1.997830 1.733884 1.513159 1.580406 1.367503 1.613208 1.419252 1.788545 2.360513 2.000308 3.076107 2.162199 2.663060 2.446549 2.448348 2.633323 2.289746 2.349851 2.523211 2.812526 2.809263 2.616445 2.962026 2.943055 3.126843 2.987671 3.023090 2.987403 2.829839 2.892963 2.741609 2.643996 2.849481 2.972879 2.687172 2.684012 2.709160 2.914438 4.842161 5.196293 3.025204 3.220375 57.407860 57.403480 57.406332 57.405797 57.394644 57.392606 57.390305 57.396661 57.384275 105.853352 105.841512 5.041246227094D+02 PT1385.200S 2018-04-17T21:53:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br O O C C C C C C C C C H H H H H H H H 0.015728 0.020407 -0.443838 -0.191085 0.291760 0.451542 0.237670 -0.354118 -0.979248 -0.389261 -0.944831 -0.224923 0.068237 0.246389 0.365804 0.312986 0.268019 0.302446 0.312085 0.244911 0.389320 0.00000 -9.95840 -9.95802 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-0.29264 0.26374 -0.36446 -0.39158 -0.27424 0.10651 0.00940 -0.20295 -0.51494 -0.39364 0.07295 0.27922 -0.20673 0.25994 -0.17868 0.12538 -0.08039 -0.61793 0.20039 -0.08866 0.28273 -0.01220 -0.32865 0.13175 -0.14775 -0.19104 0.00848 -0.05481 0.03901 0.07524 0.00032 0.04985 0.11964 -0.18048 -0.19426 0.54217 -0.11440 -0.03887 -0.16666 0.00456 0.18135 -0.02768 -0.12723 -0.12809 -0.03227 -0.05200 -0.13010 0.20417 -0.04144 0.37472 0.52463 -0.23646 -0.49723 -0.96213 1.35943 -0.39724 -0.13061 -0.13099 -0.14326 -0.18676 -0.27749 1.16183 -0.08463 0.77384 -0.13449 0.08304 0.18258 0.04636 0.08578 -0.02506 0.07985 -0.02302 -0.14383 0.33804 -0.08619 0.05058 -0.02463 0.07325 -0.03126 0.04838 0.01915 0.00677 0.02887 0.00391 0.01895 -0.01089 -0.00529 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|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 1.21538 0.77069 1.35067 1.20577 1.08640 0.54617 0.44086 0.33392 0.03509 0.02391 0.02368 1.21570 0.76989 1.26817 1.35763 1.01551 0.49275 0.55529 0.27244 0.02460 0.03159 0.02084 1.13235 0.85939 0.95128 0.89517 1.10885 1.13579 1.20499 0.34032 0.36778 0.45318 1.13254 0.85915 0.97666 0.85978 1.13882 1.15061 1.08311 0.28343 0.37169 0.38444 1.17441 0.81379 0.75445 0.44507 0.90580 0.88628 0.77745 -0.11281 -0.10852 0.15460 1.17439 0.81392 0.75707 0.38907 0.88900 0.90770 0.78890 -0.21085 -0.14345 0.18089 1.17434 0.81390 0.75216 0.47614 0.87638 0.91759 0.81240 -0.08712 -0.09820 0.20758 1.17443 0.81401 0.75956 0.55054 0.94152 0.90592 0.75302 0.16573 0.06764 0.22315 1.17440 0.81403 0.71867 0.95282 1.00810 0.82361 0.77630 0.35617 0.10564 0.18988 1.17441 0.81398 0.75780 0.57377 0.95261 0.91059 0.73781 0.12340 0.10460 0.19649 1.17442 0.81406 0.72003 0.93881 0.88830 0.97183 0.73868 0.18012 0.29515 0.18690 1.17440 0.81412 0.75631 0.53433 0.91109 0.93590 0.76524 -0.03723 0.14978 0.22315 1.17464 0.81380 0.80484 0.26357 0.92326 0.77028 0.74330 0.13299 0.10886 0.14622 0.51439 0.24073 0.50295 0.12704 0.50949 0.17782 0.50910 0.20856 0.51112 0.18920 0.50758 0.17581 0.51402 0.24081 0.46788 0.13713 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br O O C C C C C C C C C H H H H H H H H -0.032545 -0.024406 -0.449101 -0.240218 0.309484 0.453356 0.154825 -0.355517 -0.919618 -0.345480 -0.908289 -0.227086 0.118233 0.244873 0.370012 0.312693 0.282336 0.299683 0.316608 0.245166 0.394994 0.00000 -1.35147566e-01 6.80843359e-01 4.47675434e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3435 1.7305 0.1138 1.7680 -97.9439 -93.6350 -95.5202 -8.2051 -11.4399 5.2136 -2.2442 2.0647 0.1795 -8.2051 -11.4399 5.2136 125.7017 145.7095 16.7157 34.2151 15.4098 10.6478 42.1032 30.3825 9.9158 4.3393 -2776.1440 -1659.9256 -543.7313 -297.7516 -281.0061 -139.5748 32.6350 -123.1587 -8.0750 -718.1770 -500.1584 -358.1597 22.3154 -60.0436 -51.0618 0 -524.3449537 2.861E-9 1.763E-5 -1.6684891,1.5350557,0.1334334,-6.1002589,-8.5052754,3.8761787 C01 [X(C9H8Br2O2)] -0.1351476 0.6808434 0.0447675 @ 0.000007537 0.000011849 -0.000022710 -0.000003392 -0.000000827 0.000013941 0.000003864 -0.000004371 -0.000009841 -0.000015186 -0.000025419 -0.000027242 0.000000877 -0.000025143 0.000028865 0.000003197 0.000015883 -0.000010505 0.000024425 0.000048183 -0.000003392 0.000011055 0.000006544 -0.000024679 -0.000002922 -0.000002839 0.000017378 0.000018584 -0.000030812 -0.000027830 -0.000001436 -0.000012116 0.000030538 -0.000023156 -0.000017267 0.000000469 -0.000052576 0.000031478 0.000038511 0.000001547 -0.000002178 0.000005283 0.000012737 -0.000006666 -0.000001648 -0.000001760 0.000001174 0.000016553 -0.000009420 0.000008068 -0.000009486 0.000002756 0.000003112 0.000005994 0.000010190 0.000003862 0.000001728 -0.000003493 0.000001960 -0.000023728 0.000016572 -0.000004476 0.000001803 299.9030999999999 AuxInfo=1/0/N:12,8,10,11,9,6,7,5,13,2,1,3,4/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:21BrBrOO1C3C3C3C3CC3CC3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s6;s8s10;s3s4s7;s8;s9;s9;s10;s11;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000296107 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.9030999999999 0 1 AuxInfo=1/0/N:12,8,10,11,9,6,7,5,13,2,1,3,4/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:21BrBrOO1C3C3C3C3CC3CC3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s6;s8s10;s3s4s7;s8;s9;s9;s10;s11;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6618.inp" -scrdir="/scratch/" chk=000296107-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 000296107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 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 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 (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| 0.000173 0.000045 0.032060 0.008744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.419131e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 703.8155630323 148 334 148 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 21 21 21 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 0 299.9030999999999 AuxInfo=1/0/N:12,8,10,11,9,6,7,5,13,2,1,3,4/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:21BrBrOO1C3C3C3C3CC3CC3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s6;s8s10;s3s4s7;s8;s9;s9;s10;s11;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.075349 0.000000 3.858192 6.162792 0.000000 5.172427 7.320333 2.304345 0.000000 2.954523 3.732341 2.991064 3.749461 0.000000 3.677908 2.974652 4.411270 4.885921 1.434353 0.000000 3.818387 4.973909 2.456992 2.436522 1.433437 2.461162 0.000000 4.898917 3.800436 5.175678 5.052545 2.473684 1.416685 2.829149 0.000000 2.065596 3.765857 2.823586 4.383307 1.502539 2.526118 2.581892 3.833764 0.000000 4.997506 5.497322 3.684628 2.794468 2.473994 2.824867 1.422191 2.428722 3.872960 0.000000 3.759567 2.067175 5.445638 6.258836 2.563777 1.499945 3.854801 2.498172 2.945552 4.322466 0.000000 5.458194 5.016581 4.893838 4.194916 2.866280 2.458391 2.462011 1.408911 4.368000 1.405512 3.806963 0.000000 4.164024 6.164805 1.401089 1.254853 2.622760 3.890917 1.500926 4.321306 3.151963 2.441001 5.181152 3.765222 0.000000 5.649779 3.828853 6.253443 6.119801 3.460024 2.171735 3.925275 1.096182 4.696927 3.424507 2.675230 2.175419 5.416876 0.000000 2.545572 4.556489 2.029562 4.007499 2.180952 3.439217 2.758323 4.630028 1.092728 4.161373 3.995585 4.926270 2.796572 5.571446 0.000000 2.557479 2.949831 3.749474 5.403931 2.182370 2.698170 3.457676 4.089481 1.097562 4.624591 2.592836 4.882955 4.155956 4.774798 1.813382 0.000000 5.783135 6.545821 3.923656 2.393887 3.451124 3.918668 2.162850 3.429453 4.741520 1.094191 5.416105 2.180932 2.559994 4.341774 4.853221 5.569532 0.000000 4.568041 2.548735 6.421925 7.004945 3.461978 2.169488 4.609237 2.613829 4.001314 4.809117 1.098408 4.007974 6.016029 2.347960 5.064079 3.676039 5.881199 0.000000 2.992537 2.559088 5.393311 6.447157 2.791450 2.197115 4.177705 3.388631 2.664489 4.891232 1.098326 4.590165 5.324382 3.663193 3.734633 2.231912 5.961316 1.804139 0.000000 6.494463 5.813224 5.830883 4.823873 3.960591 3.450312 3.452607 2.178442 5.462241 2.173080 4.675617 1.094314 4.613793 2.512209 6.003849 5.955102 2.520107 4.687282 5.521448 0.000000 4.545264 7.133727 0.995580 2.353679 3.968168 5.386040 3.298135 6.089125 3.752131 4.383991 6.432285 5.683133 1.959279 7.177203 2.875300 4.660425 4.413939 7.403029 6.343597 6.552499 0.000000 C9H8Br2O2 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 0 299.9030999999999 AuxInfo=1/0/N:12,8,10,11,9,6,7,5,13,2,1,3,4/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.1/rA:21BrBrOO1C3C3C3C3CC3CC3C3HHHHHHHH/rB:;;;;s5;s5;s6;s1s5;s7;s2s6;s8s10;s3s4s7;s8;s9;s9;s10;s11;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.4839590 0.2906755 0.2144163 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= 4278 NPrTT= 21177 LenC2= 4125 LenP2D= 14480. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 148 RedAO= T EigKep= 6.05D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -524.127042588437 -524.062563664295 0.064478924141 -524.241136443491 -0.178572779196 -524.220244932515 0.020891510977 -524.317146208792 -0.096901276278 -524.344378829997 -0.027232621204 -524.344816898451 -0.000438068455 -524.344992051554 -0.000175153103 -524.345003565313 -0.000011513759 -524.345004234895 -0.000000669582 -524.345004416250 -0.000000181354 -524.345004421721 -0.000000005472 -524.345004422308 -0.000000000587 -524.345004422364 -0.000000000055 -524.345004422362 0.000000000002 -524.345004422375 -0.000000000013 -524.345004422 16 5.041246558531e+02 -2.619786577995e+03 8.875013546874e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532071. IVT= 86320 IEndB= 86320 NGot= 939524096 MDV= 878645926 LenX= 878645926 LenY= 878623581 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523734 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452234. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.11D-15 1.52D-09 XBig12= 3.77D+02 9.42D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.11D-15 1.52D-09 XBig12= 1.35D+02 2.46D+00. 63 vectors produced by pass 2 Test12= 7.11D-15 1.52D-09 XBig12= 6.23D-01 8.04D-02. 63 vectors produced by pass 3 Test12= 7.11D-15 1.52D-09 XBig12= 5.15D-04 2.26D-03. 49 vectors produced by pass 4 Test12= 7.11D-15 1.52D-09 XBig12= 1.07D-07 2.66D-05. 9 vectors produced by pass 5 Test12= 7.11D-15 1.52D-09 XBig12= 8.86D-12 4.17D-07. 3 vectors produced by pass 6 Test12= 7.11D-15 1.52D-09 XBig12= 1.70D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 313 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.473 -5.802 149.752 2.029 12.626 101.461 314.939 -23.304 285.844 0.390 34.879 190.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT958.300S 2018-04-17T21:57:55.000+02:00 -18.82967 -18.78148 -10.05824 -9.96994 -9.96228 -9.95840 -9.95802 -9.95436 -9.94211 -9.93870 -9.93784 -1.03560 -0.95211 -0.82502 -0.76560 -0.75813 -0.72531 -0.71342 -0.65402 -0.63107 -0.61490 -0.56064 -0.54281 -0.49559 -0.47482 -0.45020 -0.43316 -0.42113 -0.41455 -0.40311 -0.39338 -0.38991 -0.38837 -0.36695 -0.35639 -0.33965 -0.33566 -0.32907 -0.29342 -0.26276 -0.25915 -0.25458 -0.25188 -0.24880 -0.24368 -0.24146 -0.11749 -0.10646 -0.06022 -0.03171 -0.01744 0.01691 0.02930 0.03367 0.04761 0.05281 0.05584 0.06661 0.08419 0.09539 0.11194 0.11561 0.12427 0.13238 0.14289 0.14943 0.15777 0.16147 0.18231 0.19880 0.20386 0.21488 0.24474 0.24667 0.26646 0.26966 0.28406 0.29023 0.30686 0.31766 0.32249 0.33401 0.34260 0.35031 0.35552 0.36549 0.37310 0.37883 0.39377 0.40041 0.40465 0.40979 0.42144 0.42583 0.43014 0.44243 0.45347 0.46684 0.47418 0.49489 0.50193 0.51394 0.53906 0.55535 0.56463 0.59419 0.60133 0.61411 0.64316 0.67706 0.70703 0.71986 0.73345 0.77157 0.79083 0.82294 0.86279 0.91350 0.93139 0.96100 0.98386 1.00110 1.00624 1.07235 1.08978 1.11937 1.13244 1.15441 1.18213 1.19394 1.25726 1.32489 1.43526 1.56690 1.70225 6.07512 6.97105 22.25137 22.46823 22.52079 22.56808 22.58571 22.59662 22.64523 22.68172 22.76381 41.44435 41.52586 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 Br Br O O C C C C C C C C C H H H H H H H H -0.032538 -0.024320 -0.449106 -0.240205 0.309531 0.453251 0.154668 -0.355457 -0.919621 -0.345383 -0.908330 -0.227081 0.118245 0.244846 0.370018 0.312702 0.282326 0.299681 0.316611 0.245168 0.394998 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br O O C C C C C C C C C -0.032538 -0.024320 -0.054109 -0.240205 0.309531 0.453251 0.154668 -0.110611 -0.236901 -0.063058 -0.292038 0.018086 0.118245 0.00000 -9.10628754e-02 -6.64531575e-01 -1.84071785e-01 1.70473331e+02 -5.80211669e+00 1.49751916e+02 2.02922548e+00 1.26261829e+01 1.01460972e+02 -4.6669 -0.0006 -0.0004 -0.0003 4.4010 9.1610 35.2053 39.2795 42.8589 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 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 35.1914 39.2749 42.8431 62.1950 86.6749 123.3789 199.0404 239.5585 271.2475 354.3665 365.5990 384.6794 447.4885 458.2459 502.2529 534.8473 572.7026 581.9986 586.9340 629.5507 666.8727 727.7573 771.9146 820.6484 833.8711 846.0603 889.8667 942.1980 952.4206 1005.3920 1031.1473 1077.8010 1116.9431 1137.0957 1177.8189 1201.4558 1216.0493 1225.4059 1240.7060 1271.8835 1319.9361 1381.5567 1444.2388 1450.9161 1466.4005 1490.9399 1584.6624 1593.1125 1629.2110 3074.2325 3095.5489 3134.9499 3155.0788 3156.4830 3175.0395 3195.7921 3517.5451 16.6251 10.3268 13.5379 6.6596 9.1542 8.2739 4.7696 5.3972 6.3066 4.5123 4.3446 2.9368 4.1464 5.0861 4.6047 5.2051 2.3958 3.5054 4.1413 1.8758 4.8970 6.1558 1.8888 4.0902 2.5412 2.3858 1.4513 2.0319 1.4219 1.3754 3.0439 1.7509 1.2414 1.2950 1.2624 2.6923 1.1821 1.8427 1.1854 1.6966 3.0347 7.0713 2.5096 2.0805 1.3832 1.1277 6.7930 6.1025 8.3273 1.0580 1.0614 1.0889 1.1075 1.0943 1.0988 1.1063 1.0639 0.0121 0.0094 0.0146 0.0152 0.0405 0.0742 0.1113 0.1825 0.2734 0.3339 0.3421 0.2561 0.4892 0.6293 0.6844 0.8773 0.4630 0.6996 0.8406 0.4380 1.2831 1.9209 0.6631 1.6230 1.0411 1.0062 0.6771 1.0628 0.7599 0.8191 1.9069 1.1984 0.9125 0.9865 1.0319 2.2897 1.0300 1.6303 1.0751 1.6171 3.1151 7.9522 3.0841 2.5805 1.7524 1.4769 10.0504 9.1254 13.0230 5.8914 5.9925 6.3054 6.4953 6.4236 6.5260 6.6571 7.7560 0.8313 0.3212 1.3730 1.8990 2.1391 2.5475 2.3043 0.4747 0.7704 8.1597 12.3199 1.3442 22.5682 16.1000 6.6821 35.2017 38.4258 23.6712 33.1746 139.3466 19.0050 26.7394 28.4444 10.8130 7.7490 21.1652 2.5548 9.3210 1.0591 1.4880 216.8065 0.4662 3.0690 61.8087 27.5685 3.9987 44.9392 28.1237 16.8855 13.3554 72.4543 10.2618 2.0624 10.9273 5.3184 24.6089 7.4771 43.8067 244.4608 8.1669 6.9724 5.7162 0.4976 5.6216 10.5750 14.2456 51.8086 35 35 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.24 -0.05 -0.04 -0.11 -0.09 0.03 -0.23 -0.17 0.31 0.06 0.48 -0.35 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