Gaussian 09 GINC-KIMIK2024 CBGUSER 000029570 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 223.85019999999997 0 1 AuxInfo=1/0/N:5,7,6,4,2,1,3/rA:15BrBrOCCCCHHHHHHHH/rB:;;s3;s4;s1s4;s2s5;s4;s5;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26018.inp" -scrdir="/scratch/" chk=000029570.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 000029570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 79 16 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 4 5 5 5 6 6 7 7 6 7 4 15 5 6 8 7 9 10 11 12 13 14 1.9534 1.948 1.4276 0.9724 1.5345 1.5233 1.096 1.5219 1.0981 1.0972 1.0941 1.093 1.0934 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 5 5 6 4 4 4 7 7 9 1 1 1 4 4 11 2 2 2 5 5 13 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 15 5 6 8 6 8 8 7 9 10 9 10 10 4 11 12 11 12 12 5 13 14 13 14 14 107.8555 109.2015 109.3548 107.2275 110.7539 109.8877 110.3387 111.8524 109.51 109.4021 108.7176 110.2632 106.9684 110.0721 105.0079 107.0262 112.0619 112.3567 109.9402 109.714 106.5328 106.2552 111.9178 112.4735 109.6227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 8 4 4 4 9 9 9 10 10 10 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 6 8 7 9 10 7 9 10 7 9 10 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 60.8844 -60.4506 179.9052 57.2968 -63.2938 179.7665 177.7786 57.188 -59.7516 -60.0574 179.352 62.4124 -57.2998 59.1598 -176.4672 -177.6904 -61.2307 63.1423 60.4096 176.8692 -58.7578 178.0569 60.022 -63.9082 -60.8923 -178.9272 57.1426 56.0799 -61.955 174.1148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 1596 NPrTT= 7401 LenC2= 1588 LenP2D= 5909. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 88 RedAO= T EigKep= 4.30D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00294 0.00358 0.00491 0.03861 0.04507 0.04924 0.05160 0.05333 0.05565 0.05694 0.05757 0.07261 0.07944 0.11955 0.15266 0.15949 0.15998 0.16074 0.16146 0.16401 0.16761 0.18366 0.20745 0.21915 0.22236 0.23449 0.28839 0.30481 0.31295 0.33987 0.34043 0.34185 0.34420 0.34445 0.34469 0.34934 0.41444 0.52897 RFO step: Lambda=-4.54649923D-08. 1 2 3 0.00147555 0.00000165 0.00000000 0.00000149 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 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 3.82235 3.83874 2.77448 1.87445 2.94562 2.89934 2.08663 2.89333 2.09277 2.09055 2.08569 2.08081 2.08017 2.07673 1.91278 1.93423 1.97915 1.80601 1.90961 1.91877 1.91352 1.92348 1.91150 1.92082 1.91745 1.91593 1.87404 1.96246 1.83770 1.83363 1.96024 1.94436 1.91855 1.93089 1.82833 1.84377 1.96739 1.95616 1.92908 1.30146 -0.85411 -2.92582 1.03580 -1.07555 -3.13191 -3.05234 1.11950 -0.93686 -0.95001 -3.06136 1.16548 -1.03380 1.03532 -3.08688 3.08039 -1.13368 1.02730 0.97485 3.04396 -1.07824 -3.05092 1.19164 -0.99806 -0.94313 -2.98376 1.10973 1.11387 -0.92675 -3.11645 0.00000 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00005 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00018 -0.00034 -0.00016 0.00008 -0.00010 0.00008 0.00004 0.00005 -0.00002 0.00001 -0.00001 0.00001 0.00007 0.00000 -0.00009 0.00012 0.00014 -0.00016 -0.00017 -0.00003 0.00010 -0.00004 0.00015 -0.00011 -0.00002 -0.00008 0.00010 0.00003 -0.00011 0.00001 0.00005 -0.00011 0.00015 -0.00010 0.00014 -0.00014 0.00000 0.00023 -0.00014 0.00201 0.00203 0.00194 -0.00048 -0.00053 -0.00068 -0.00034 -0.00038 -0.00053 -0.00034 -0.00038 -0.00053 0.00038 0.00029 0.00043 0.00025 0.00016 0.00030 0.00033 0.00023 0.00038 -0.00167 -0.00177 -0.00177 -0.00152 -0.00162 -0.00162 -0.00146 -0.00156 -0.00155 0.00021 0.00042 0.00009 0.00000 0.00001 -0.00012 0.00002 -0.00014 -0.00002 0.00003 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00007 -0.00004 0.00003 0.00001 0.00009 -0.00001 -0.00007 0.00012 0.00004 -0.00015 -0.00001 0.00007 -0.00004 -0.00005 -0.00006 0.00006 -0.00004 0.00012 -0.00005 0.00003 -0.00003 -0.00007 0.00014 -0.00003 0.00048 0.00056 0.00058 -0.00061 -0.00046 -0.00064 -0.00071 -0.00055 -0.00074 -0.00066 -0.00051 -0.00070 -0.00033 -0.00038 -0.00020 -0.00022 -0.00027 -0.00009 -0.00033 -0.00038 -0.00020 -0.00073 -0.00069 -0.00072 -0.00073 -0.00069 -0.00071 -0.00073 -0.00069 -0.00071 0.00003 0.00007 -0.00006 0.00008 -0.00009 -0.00004 0.00006 -0.00009 -0.00003 0.00004 0.00000 -0.00001 0.00004 0.00001 -0.00010 0.00005 0.00010 -0.00014 -0.00016 0.00006 0.00009 -0.00011 0.00027 -0.00007 -0.00017 -0.00009 0.00018 -0.00002 -0.00016 -0.00005 0.00011 -0.00015 0.00027 -0.00015 0.00016 -0.00017 -0.00007 0.00037 -0.00017 0.00250 0.00259 0.00252 -0.00109 -0.00099 -0.00132 -0.00105 -0.00094 -0.00127 -0.00100 -0.00089 -0.00122 0.00005 -0.00009 0.00023 0.00003 -0.00011 0.00021 0.00000 -0.00014 0.00018 -0.00240 -0.00246 -0.00248 -0.00225 -0.00231 -0.00233 -0.00219 -0.00225 -0.00227 3.82239 3.83881 2.77442 1.87452 2.94553 2.89930 2.08669 2.89324 2.09273 2.09059 2.08569 2.08080 2.08021 2.07674 1.91268 1.93428 1.97925 1.80588 1.90946 1.91884 1.91361 1.92338 1.91177 1.92075 1.91728 1.91584 1.87422 1.96244 1.83754 1.83357 1.96035 1.94421 1.91881 1.93074 1.82850 1.84360 1.96733 1.95653 1.92891 1.30396 -0.85152 -2.92330 1.03470 -1.07654 -3.13323 -3.05339 1.11856 -0.93813 -0.95101 -3.06224 1.16425 -1.03375 1.03522 -3.08665 3.08042 -1.13380 1.02751 0.97485 3.04382 -1.07806 -3.05332 1.18918 -1.00054 -0.94538 -2.98607 1.10740 1.11168 -0.92901 -3.11872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000015 0.005143 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.371599e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 4 4 5 5 5 6 6 7 7 6 7 4 15 5 6 8 7 9 10 11 12 13 14 2.0227 2.0314 1.4682 0.9919 1.5588 1.5343 1.1042 1.5311 1.1074 1.1063 1.1037 1.1011 1.1008 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 3 5 5 6 4 4 4 7 7 9 1 1 1 4 4 11 2 2 2 5 5 13 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 15 5 6 8 6 8 8 7 9 10 9 10 10 4 11 12 11 12 12 5 13 14 13 14 14 109.5944 110.8231 113.397 103.477 109.4128 109.9377 109.6366 110.2075 109.521 110.0547 109.8616 109.7748 107.3746 112.4407 105.2926 105.059 112.3132 111.4038 109.9246 110.632 104.7558 105.6405 112.7234 112.0798 110.528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 15 15 15 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 8 4 4 4 9 9 9 10 10 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 6 8 7 9 10 7 9 10 7 9 10 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 74.5683 -48.9371 -167.637 59.3467 -61.6245 -179.445 -174.8863 64.1424 -53.678 -54.4315 -175.4027 66.7768 -59.2323 59.3192 -176.8654 176.4931 -64.9553 58.86 55.8547 174.4063 -61.7784 -174.8046 68.2761 -57.1846 -54.0373 -170.9567 63.5827 63.8202 -53.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.85019999999997 AuxInfo=1/0/N:5,7,6,4,2,1,3/rA:15BrBrOCCCCHHHHHHHH/rB:;;s3;s4;s1s4;s2s5;s4;s5;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;; 0.000000 7.090975 0.000000 3.101998 4.711875 0.000000 2.859830 4.263235 1.427593 0.000000 4.263824 2.847938 2.415309 1.534511 0.000000 1.953355 5.356001 2.408328 1.523337 2.516334 0.000000 5.385784 1.947971 2.891798 2.531666 1.521878 3.875479 0.000000 3.031366 4.572089 2.041112 1.096036 2.168017 2.163903 2.779208 0.000000 4.542908 2.999460 2.693549 2.164740 1.098112 2.731538 2.143489 3.072234 0.000000 4.581436 2.977242 3.359873 2.162667 1.097184 2.750021 2.162528 2.511291 1.764344 0.000000 2.473776 5.489478 2.690308 2.183969 2.797759 1.094122 4.199821 3.086396 2.560736 3.136853 0.000000 2.502097 5.508463 3.372312 2.186730 2.816862 1.092983 4.237714 2.526433 3.132132 2.602896 1.790916 0.000000 5.539993 2.490445 3.269651 2.805284 2.180348 4.224723 1.093402 2.606421 3.070764 2.538255 4.780900 4.481448 0.000000 5.542523 2.486298 2.633589 2.843945 2.186996 4.230303 1.093148 3.203503 2.493174 3.086971 4.427356 4.818883 1.786977 0.000000 3.404718 4.759322 0.972450 1.958318 2.574169 2.566307 3.170305 2.845114 2.431584 3.569177 2.428791 3.585479 3.807811 2.799899 0.000000 6.7011523 0.2392204 0.2342059 -0.97042 -0.78391 -0.77241 -0.71894 -0.65606 -0.58627 -0.57034 -0.47270 -0.45376 -0.43574 -0.42953 -0.39150 -0.37282 -0.35923 -0.34095 -0.33608 -0.29450 -0.25594 -0.24927 -0.24723 -0.24250 -0.23484 -0.04918 -0.03822 0.01432 0.03111 0.03435 0.04126 0.04415 0.05891 0.07301 0.09223 0.09996 0.12833 0.14305 0.14480 0.15546 0.16012 0.17650 0.18826 0.20699 0.21852 0.24140 0.27372 0.30216 0.31006 0.32845 0.33928 0.35159 0.38396 0.39499 0.40359 0.41570 0.44101 0.45056 0.45569 0.46380 0.47091 0.48347 0.54096 0.65724 0.73654 0.78611 0.82965 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0.48656 0.14917 0.38860 -0.03135 0.05859 -0.40743 0.15430 -0.14016 -0.40898 -0.09926 -0.45987 -0.46091 -0.35450 0.22927 0.02828 0.02429 0.24006 -0.21686 0.02548 -0.09525 0.14535 0.18779 0.18793 -1.33194 -1.46338 0.05988 0.49587 -0.17988 0.05209 -1.03466 -0.19371 0.10517 -0.25493 0.27734 -0.00281 0.32510 0.07257 0.05889 -0.02013 0.01533 0.01859 0.01117 -0.02685 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 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21250 0.76881 1.01148 1.30526 1.34290 0.23538 0.47826 0.53269 0.02681 0.02471 0.02422 1.21170 0.76919 1.03765 1.29131 1.34019 0.25184 0.48666 0.52884 0.02740 0.02393 0.02512 1.13230 0.85951 0.94545 0.90157 1.35571 1.09104 1.01779 0.52503 0.35594 0.21311 1.17440 0.81412 0.74642 0.49687 0.88059 0.75334 0.93413 0.02027 0.01721 0.18776 1.17427 0.81417 0.72923 0.59832 0.85102 0.90792 0.92406 0.03555 0.17153 0.16581 1.17438 0.81409 0.72627 0.81594 0.76161 0.92255 0.94666 0.09086 0.22687 0.28667 1.17436 0.81415 0.72501 0.80902 0.75192 0.91566 0.95995 0.07222 0.18147 0.29949 0.51845 0.21918 0.51464 0.26033 0.51315 0.24717 0.51363 0.21149 0.51243 0.19701 0.51392 0.19820 0.51142 0.18578 0.49878 0.16398 -0.2388 -1.4665 0.9179 1.7465 -79.2436 -63.2922 -57.6692 -3.2011 2.0071 1.1071 -12.5086 3.4428 9.0658 -3.2011 2.0071 1.1071 18.5850 9.1139 3.7099 0.4155 9.5468 0.5418 4.8717 9.4174 2.2913 0.9095 -2816.9278 -232.8822 -115.6968 30.3070 0.9367 -25.1867 8.5635 31.8539 2.9459 -489.4397 -477.3061 -54.4456 -8.5991 8.2916 -4.0918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.85019999999997 AuxInfo=1/0/N:5,7,6,4,2,1,3/rA:15BrBrOCCCCHHHHHHHH/rB:;;s3;s4;s1s4;s2s5;s4;s5;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;; 0.000000 7.294157 0.000000 3.328982 4.801705 0.000000 2.968934 4.364723 1.468192 0.000000 4.372728 2.943218 2.492467 1.558755 0.000000 2.022702 5.462191 2.509696 1.534266 2.524570 0.000000 5.496159 2.031371 2.957505 2.534303 1.531084 3.879124 0.000000 3.092388 4.679798 2.032359 1.104198 2.196088 2.170682 2.734766 0.000000 4.708476 3.042051 2.759941 2.193125 1.107444 2.795259 2.173201 3.105080 0.000000 4.619339 3.134002 3.444837 2.199139 1.106273 2.717616 2.171212 2.581527 1.783807 0.000000 2.546977 5.624336 2.808402 2.204079 2.835621 1.103699 4.267361 3.104913 2.655883 3.120057 0.000000 2.541871 5.564783 3.459956 2.190772 2.770660 1.101116 4.162629 2.539144 3.160416 2.501533 1.805247 0.000000 5.673724 2.545043 3.448363 2.880084 2.204088 4.241585 1.100778 2.639074 3.105697 2.505379 4.854555 4.379713 0.000000 5.641497 2.556927 2.613068 2.779496 2.194741 4.225586 1.098956 3.040758 2.561740 3.100916 4.521173 4.747657 1.807712 0.000000 3.502413 5.046185 0.991914 2.028857 2.795920 2.633603 3.445676 2.867522 2.662119 3.767866 2.520600 3.669474 4.145206 3.053904 0.000000 6.0613736 0.2266178 0.2218040 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= 88 88 88 88 88 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1596 NPrTT= 7401 LenC2= 1588 LenP2D= 5884. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 88 RedAO= T EigKep= 4.72D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -258.742176990341 -258.763238710538 -0.021061720197 -258.882265838539 -0.119027128001 -258.882522286797 -0.000256448258 -258.884679156978 -0.002156870181 -258.884737263745 -0.000058106768 -258.884743692609 -0.000006428864 -258.884743760588 -0.000000067979 -258.884743766878 -0.000000006289 -258.884743767536 -0.000000000659 -258.884743767563 -0.000000000027 -258.884743767567 -0.000000000004 -258.884743768 12 2.403293021758e+02 -1.132361326189e+03 3.636261491665e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623574. IVT= 42868 IEndB= 42868 NGot= 939524096 MDV= 931811743 LenX= 931811743 LenY= 931803558 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.39524429e-02 -5.76971633e-01 3.61137171e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 8 6 6 6 6 1 1 1 1 1 1 1 1 0.022392599 0.005000194 -0.005772813 -0.024086833 -0.009334297 0.005233188 0.000823517 0.028647945 -0.011594354 -0.003757709 -0.013035820 0.002483770 0.000215670 -0.005347813 -0.001597547 -0.007740815 -0.008991984 -0.001978530 0.013392642 0.006417718 -0.004970890 0.002161984 0.003797186 -0.004115957 0.000073199 -0.002063901 0.007126685 -0.002723954 -0.005247831 -0.002646519 -0.003242177 -0.001864220 0.006065276 -0.000357849 -0.005370705 -0.002034722 0.000232619 0.001331957 -0.005148430 0.002277695 0.003640258 0.000803398 0.000339414 0.002421312 0.018147446 0.028647945 0.008719449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -258.892853171524 -258.892881709843 -0.000028538319 -258.892881592527 0.000000117316 -258.892881962772 -0.000000370245 -258.892881973103 -0.000000010331 -258.892881974085 -0.000000000982 -258.892881974113 -0.000000000028 -258.892881974120 -0.000000000008 -258.892881974117 0.000000000004 -258.892881974 9 2.399213457954e+02 -1.120390792497e+03 3.579156620135e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8623574. IVT= 42868 IEndB= 42868 NGot= 939524096 MDV= 931811743 LenX= 931811743 LenY= 931803558 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= 3916 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 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 -18.781685 -9.987283 -9.970696 -9.961011 -9.932831 -0.952918 -0.773752 -0.759936 -0.716782 -0.659771 -0.585860 -0.566942 -0.469423 -0.449693 -0.431403 -0.421943 -0.391330 -0.366653 -0.353209 -0.339573 -0.329265 -0.299555 -0.254769 -0.251282 -0.247405 -0.245939 -0.238509 -0.069816 -0.055104 0.011191 0.029516 0.031666 0.040406 0.043067 0.054448 0.064463 0.084260 0.097163 0.123088 0.132027 0.140027 0.150833 0.158017 0.169042 0.177596 0.201896 0.212846 0.236489 0.274036 0.297063 0.303658 0.319497 0.338666 0.348175 0.382214 0.391082 0.402573 0.410519 0.430672 0.452067 0.455445 0.462994 0.470475 0.474197 0.567577 0.658021 0.718597 0.771820 0.822989 0.876503 0.938355 0.954412 0.975040 1.031535 1.044249 1.103686 1.111138 1.141740 1.150024 1.330626 1.606764 6.067156 6.926896 22.422732 22.531159 22.573304 22.620764 41.471352 29.118471 15.960634 15.957716 15.958540 15.956863 2.499640 1.141364 0.795903 0.996214 1.203145 1.428987 1.335497 1.212867 1.370249 1.055438 1.038025 1.180365 1.230249 1.007585 1.134180 1.165215 1.974945 1.343276 0.733111 0.817203 0.736430 1.608561 1.352502 1.282823 0.994981 0.534900 0.429234 0.314805 0.280190 0.597644 0.891712 1.167026 1.023453 1.096094 0.978371 1.144968 1.124763 1.067326 1.271009 1.410020 1.401012 1.598614 1.720010 1.046049 1.684204 1.220834 1.591062 1.730359 1.547143 1.415798 1.473567 1.949838 1.650163 2.449861 1.151385 1.039583 1.074888 1.273339 1.335560 1.340516 2.438272 2.339135 2.734850 3.057208 3.077027 3.033915 3.076247 2.686746 2.892046 2.593651 2.544242 2.512308 2.668477 2.699450 2.751744 4.920024 2.971719 3.197090 57.403713 57.403092 57.385869 57.373260 105.851076 2.399213457954D+02 PT405.800S Wed May 3 04:32:15 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br O C C C C H H H H H H H H 0.036979 0.006166 -0.397449 -0.025102 -0.371878 -0.765887 -0.703263 0.262365 0.225035 0.239684 0.274882 0.290553 0.287880 0.302799 0.337237 0.00000 -0.95292 -0.77375 -0.75994 -0.71678 -0.65977 -0.58586 -0.56694 -0.46942 -0.44969 -0.43140 -0.42194 -0.39133 -0.36665 -0.35321 -0.33957 -0.32926 -0.29956 -0.25477 -0.25128 -0.24741 -0.24594 -0.23851 -0.06982 -0.05510 0.01119 0.02952 0.03167 0.04041 0.04307 0.05445 0.06446 0.08426 0.09716 0.12309 0.13203 0.14003 0.15083 0.15802 0.16904 0.17760 0.20190 0.21285 0.23649 0.27404 0.29706 0.30366 0.31950 0.33867 0.34818 0.38221 0.39108 0.40257 0.41052 0.43067 0.45207 0.45544 0.46299 0.47048 0.47420 0.56758 0.65802 0.71860 0.77182 0.82299 0.87650 0.93835 0.95441 0.97504 1.03153 1.04425 1.10369 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0.03011 -0.14446 0.23515 -0.01011 0.16934 -0.26052 0.73527 0.08481 0.02794 0.13874 -0.24414 -0.15513 -0.10809 -0.07395 0.22241 0.19466 0.27619 -1.57300 -1.14428 0.00559 0.25861 -0.28243 0.65499 -0.60727 -0.26135 -0.25547 0.23885 -0.09312 -0.04062 0.27054 0.05833 0.03862 -0.01580 0.01430 0.00990 0.01020 -0.02496 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 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21418 0.76873 0.98990 1.32121 1.33649 0.24096 0.50977 0.53687 0.02534 0.02557 0.02560 1.21350 0.76851 1.02106 1.30558 1.32644 0.26746 0.51688 0.53321 0.02693 0.02604 0.02689 1.13237 0.85946 0.94888 0.91181 1.34776 1.06667 1.01891 0.53287 0.36706 0.23179 1.17448 0.81413 0.74555 0.51954 0.86795 0.74874 0.91809 0.01820 0.02495 0.18370 1.17431 0.81420 0.72880 0.60898 0.83772 0.90153 0.92377 0.02918 0.14888 0.17392 1.17446 0.81412 0.72662 0.82484 0.73477 0.91271 0.94247 0.10401 0.21124 0.27750 1.17446 0.81415 0.72803 0.81490 0.72138 0.92028 0.93978 0.09206 0.20469 0.25751 0.51418 0.23603 0.50953 0.26045 0.50960 0.26071 0.50918 0.22017 0.50835 0.20472 0.51064 0.21078 0.50768 0.18619 0.48778 0.17271 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br O C C C C H H H H H H H H 0.005387 -0.032489 -0.417589 -0.015323 -0.341307 -0.722744 -0.667233 0.249786 0.230020 0.229698 0.270654 0.286931 0.278579 0.306123 0.339507 0.00000 9.88598221e-02 -6.01094162e-01 3.44163247e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2513 -1.5278 0.8748 1.7784 -80.4423 -63.7045 -57.4675 -2.5064 2.8276 0.9467 -13.2375 3.5003 9.7373 -2.5064 2.8276 0.9467 24.9663 10.1409 4.3839 1.8317 11.1108 1.0444 6.0512 10.2459 2.0956 1.7086 -2971.4217 -245.2289 -122.0627 41.8813 12.0520 -11.6536 5.0071 50.5027 0.9070 -520.1253 -500.0055 -56.4382 -9.6387 15.2020 2.4445 0 -258.892882 1.998E-9 2.572E-5 -9.8417827,2.6023727,7.23941,-1.8634115,2.1022289,0.7038317 C01 [X(C4H8Br2O1)] 0.0988598 -0.6010942 0.3441632 @ 0.000001072 0.000004343 0.000008673 -0.000014896 -0.000014446 0.000003776 -0.000020326 0.000027652 -0.000072975 -0.000009779 -0.000034217 0.000009234 0.000008026 -0.000023627 0.000016763 -0.000050783 -0.000020206 0.000040396 0.000091111 -0.000007814 0.000015119 0.000011311 0.000028739 -0.000004038 -0.000014940 0.000017388 -0.000009645 -0.000004843 -0.000008581 -0.000009916 0.000022849 0.000023360 0.000006195 0.000004924 0.000013291 -0.000015800 0.000011397 0.000007154 -0.000012572 -0.000043772 0.000008389 -0.000007059 0.000008650 -0.000021424 0.000031849 223.85019999999997 AuxInfo=1/0/N:5,7,6,4,2,1,3/rA:15BrBrOCCCCHHHHHHHH/rB:;;s3;s4;s1s4;s2s5;s4;s5;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000029570 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8Br2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.85019999999997 0 1 AuxInfo=1/0/N:5,7,6,4,2,1,3/rA:15BrBrOCCCCHHHHHHHH/rB:;;s3;s4;s1s4;s2s5;s4;s5;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19635.inp" -scrdir="/scratch/" chk=000029570-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 000029570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 79 16 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 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 (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| 0.000059 0.000027 0.015590 0.004703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.448913e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 263.6608968918 88 190 88 27 27 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.85019999999997 AuxInfo=1/0/N:5,7,6,4,2,1,3/rA:15BrBrOCCCCHHHHHHHH/rB:;;s3;s4;s1s4;s2s5;s4;s5;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;; 0.000000 7.294157 0.000000 3.328982 4.801705 0.000000 2.968934 4.364723 1.468192 0.000000 4.372729 2.943218 2.492467 1.558755 0.000000 2.022703 5.462191 2.509695 1.534265 2.524570 0.000000 5.496159 2.031372 2.957504 2.534303 1.531085 3.879124 0.000000 3.092388 4.679798 2.032359 1.104198 2.196089 2.170683 2.734765 0.000000 4.708476 3.042051 2.759941 2.193126 1.107444 2.795259 2.173202 3.105080 0.000000 4.619339 3.134002 3.444837 2.199139 1.106273 2.717616 2.171213 2.581527 1.783808 0.000000 2.546976 5.624336 2.808402 2.204079 2.835621 1.103699 4.267361 3.104914 2.655884 3.120057 0.000000 2.541871 5.564784 3.459955 2.190772 2.770661 1.101116 4.162629 2.539144 3.160416 2.501533 1.805247 0.000000 5.673724 2.545044 3.448363 2.880084 2.204088 4.241585 1.100778 2.639074 3.105698 2.505379 4.854556 4.379713 0.000000 5.641496 2.556928 2.613066 2.779496 2.194741 4.225586 1.098956 3.040758 2.561741 3.100917 4.521173 4.747657 1.807713 0.000000 3.502412 5.046185 0.991914 2.028858 2.795920 2.633603 3.445676 2.867522 2.662120 3.767866 2.520601 3.669474 4.145206 3.053904 0.000000 C4H8Br2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.85019999999997 AuxInfo=1/0/N:5,7,6,4,2,1,3/rA:15BrBrOCCCCHHHHHHHH/rB:;;s3;s4;s1s4;s2s5;s4;s5;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;; 6.0613742 0.2266178 0.2218040 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= 1596 NPrTT= 7401 LenC2= 1588 LenP2D= 5884. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 88 RedAO= T EigKep= 4.72D-03 NBF= 88 NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 88 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= 88 88 88 88 88 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -258.762543419242 -258.774877206368 -0.012333787126 -258.890320504610 -0.115443298242 -258.890316905706 0.000003598904 -258.892773731802 -0.002456826097 -258.892868482603 -0.000094750800 -258.892876003682 -0.000007521080 -258.892876094030 -0.000000090347 -258.892876116630 -0.000000022601 -258.892876119934 -0.000000003303 -258.892876120028 -0.000000000094 -258.892876120042 -0.000000000014 -258.892876120040 0.000000000003 -258.892876120 13 2.399213661836e+02 -1.120390813324e+03 3.579156741288e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8623718. IVT= 43012 IEndB= 43012 NGot= 939524096 MDV= 931811599 LenX= 931811599 LenY= 931803414 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523854 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8603130. 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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 46 vectors produced by pass 0 Test12= 3.43D-15 2.08D-09 XBig12= 1.52D+02 6.79D+00. AX will form 46 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.43D-15 2.08D-09 XBig12= 2.25D+01 1.15D+00. 45 vectors produced by pass 2 Test12= 3.43D-15 2.08D-09 XBig12= 1.65D-01 7.85D-02. 45 vectors produced by pass 3 Test12= 3.43D-15 2.08D-09 XBig12= 2.65D-05 6.88D-04. 24 vectors produced by pass 4 Test12= 3.43D-15 2.08D-09 XBig12= 3.63D-09 9.31D-06. 3 vectors produced by pass 5 Test12= 3.43D-15 2.08D-09 XBig12= 2.35D-13 5.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 208 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.785 10.224 54.337 -8.020 -2.972 50.979 182.911 26.872 87.796 -20.601 -6.241 82.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT269S Wed May 3 04:33:38 2017 -18.78168 -9.98728 -9.97070 -9.96101 -9.93283 -0.95291 -0.77375 -0.75994 -0.71678 -0.65977 -0.58586 -0.56694 -0.46942 -0.44969 -0.43140 -0.42194 -0.39133 -0.36665 -0.35321 -0.33957 -0.32927 -0.29955 -0.25477 -0.25128 -0.24741 -0.24594 -0.23851 -0.06982 -0.05511 0.01119 0.02951 0.03167 0.04041 0.04306 0.05445 0.06446 0.08426 0.09716 0.12309 0.13203 0.14003 0.15083 0.15801 0.16905 0.17759 0.20190 0.21285 0.23649 0.27404 0.29707 0.30367 0.31949 0.33868 0.34819 0.38221 0.39107 0.40257 0.41052 0.43067 0.45206 0.45547 0.46302 0.47047 0.47418 0.56758 0.65802 0.71860 0.77182 0.82300 0.87650 0.93836 0.95441 0.97503 1.03154 1.04425 1.10368 1.11113 1.14175 1.15003 1.33063 1.60676 6.06714 6.92689 22.42273 22.53116 22.57330 22.62077 41.47136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br O C C C C H H H H H H H H 0.005389 -0.032483 -0.417598 -0.015340 -0.341322 -0.722664 -0.667248 0.249794 0.230017 0.229702 0.270632 0.286922 0.278578 0.306124 0.339497 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br Br O C C C C 0.005389 -0.032483 -0.078101 0.234454 0.118396 -0.165110 -0.082546 0.00000 7.87696102e-02 -5.66805186e-01 4.02653185e-01 1.26785369e+02 1.02237624e+01 5.43373969e+01 -8.01965450e+00 -2.97178364e+00 5.09785960e+01 -8.3246 -0.0005 -0.0004 -0.0001 5.1956 6.2371 42.7862 69.2668 102.8833 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 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 42.7741 69.2272 102.8786 112.6754 137.7352 228.2264 274.2979 301.5697 449.7536 459.2981 625.7537 642.4497 765.0171 811.8384 882.0526 970.8774 1010.5899 1047.8716 1071.0263 1104.6280 1125.8110 1211.9512 1239.0373 1258.3830 1299.9055 1312.2389 1333.8761 1382.0518 1436.3010 1453.4123 1461.6792 2994.0790 3033.9643 3048.7200 3060.0535 3066.4461 3122.7951 3153.5889 3547.4144 5.4415 4.4257 4.0537 2.2266 29.7767 6.0936 1.0838 3.9908 2.1842 4.5308 4.3186 5.3560 1.2348 2.3866 1.6805 1.5574 2.5766 4.7115 2.1477 1.0516 1.4577 1.1671 1.1893 1.2826 1.2195 1.3286 1.3480 1.1736 1.1021 1.0906 1.0931 1.0598 1.0612 1.0905 1.0762 1.0754 1.1080 1.1100 1.0661 0.0059 0.0125 0.0253 0.0167 0.3328 0.1870 0.0480 0.2138 0.2603 0.5631 0.9963 1.3025 0.4258 0.9268 0.7703 0.8649 1.5504 3.0481 1.4515 0.7560 1.0886 1.0100 1.0757 1.1966 1.2141 1.3479 1.4130 1.3207 1.3396 1.3573 1.3760 5.5977 5.7553 5.9716 5.9372 5.9577 6.3661 6.5042 7.9043 4.1726 1.8780 3.8799 1.6255 0.2122 6.5217 150.9581 0.1251 4.9891 62.9660 26.6211 2.0956 3.8814 8.4958 32.6501 35.3973 7.3207 36.1228 8.8462 32.1558 12.8907 14.3251 1.4535 5.8743 59.3825 9.4888 14.7283 19.8362 5.9044 0.8205 14.9508 12.0749 11.3995 7.1202 8.6674 29.8907 11.3242 7.0525 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