Gaussian 09 GINC-KIMIK2098 CBGUSER 000154856 EM64L-G09RevD.01 1-Sep-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 331.76429999999993 0 1 AuxInfo=1/0/N:7,6,8,9,10,1,2,3,5,4/E:(7,8)/CRV:2.3,3.3,5.3,9.1/rA:13BrBrBrOO1C3CC3CC3HHH/rB:;;;;;s4s6;s1s6;s2s3s6;s4s5s8;s7;s7;s9;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2862.inp" -scrdir="/scratch/" chk=000154856.chk nprocshared=8 mem=21GB #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 000154856 1 2 3 4 5 6 7 8 9 10 11 12 13 79 79 79 16 16 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 4 5 6 6 6 7 7 8 9 8 9 9 7 10 10 7 8 9 11 12 10 13 1.8323 1.9407 1.941 1.4301 1.3653 1.219 1.4797 1.3315 1.4882 1.0929 1.0931 1.4701 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 4 4 4 6 6 11 1 1 6 2 2 2 3 3 6 4 4 5 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 8 9 9 6 11 12 11 12 12 6 10 10 3 6 13 6 13 13 5 8 8 109.4803 110.7411 120.0875 129.1713 104.1522 107.8623 107.901 113.5459 113.4462 109.5119 130.4755 122.6296 106.8949 112.2361 109.5592 106.3788 108.8779 106.3685 113.4339 125.2259 108.7315 126.0426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 8 8 8 9 9 9 7 7 9 9 7 7 7 8 8 8 1 1 6 6 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 7 7 7 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 11 12 5 8 4 11 12 4 11 12 1 10 1 10 2 3 13 2 3 13 4 5 4 5 0.0331 -120.905 120.8746 179.9816 -0.0375 -0.0165 117.0445 -117.0736 179.9842 -62.9548 62.9271 179.9828 -0.0052 -0.018 179.994 -61.463 61.6242 179.8418 118.5379 -118.3749 -0.1573 -179.9627 0.018 0.0265 -179.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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 13 13 13 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= 2016 NPrTT= 9627 LenC2= 1992 LenP2D= 7402. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 1.40D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00922 0.01270 0.01383 0.01494 0.01869 0.02313 0.06255 0.07543 0.07650 0.09865 0.11245 0.11269 0.14310 0.16390 0.17865 0.19566 0.22557 0.23331 0.23919 0.24495 0.25000 0.25109 0.25422 0.31203 0.33630 0.34467 0.34496 0.34733 0.35963 0.39016 0.42760 0.57285 0.95140 RFO step: Lambda=-2.68289524D-05 EMin= 9.22279498D-03 1 2 3 0.00183478 0.00000721 0.00000000 0.00000967 0.00000681 0.00000681 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.61196 3.83209 3.83315 2.80718 2.68549 2.33797 2.87263 2.58321 2.79680 2.08642 2.08640 2.84588 2.07362 1.91079 1.88669 2.17700 2.21950 1.83912 1.88794 1.88789 1.96489 1.96481 1.91470 2.24278 2.10704 1.93337 1.92862 1.93592 1.84177 1.93566 1.84106 1.97671 2.15644 1.85481 2.27193 0.00056 -2.10468 2.10570 -3.13963 -0.00106 0.00022 2.05422 -2.05368 3.14153 -1.08766 1.08763 3.14123 -0.00089 -0.00007 3.14100 -1.07287 1.07716 -3.13998 2.06838 -2.06477 0.00127 -3.14083 -0.00253 0.00124 3.13954 -0.00054 -0.00035 -0.00042 -0.00049 0.00202 -0.00165 -0.00076 -0.00025 0.00009 -0.00024 -0.00024 -0.00178 -0.00010 -0.00055 0.00037 -0.00032 -0.00005 0.00005 -0.00001 -0.00004 -0.00006 -0.00003 0.00008 -0.00008 -0.00009 0.00017 0.00001 -0.00001 -0.00010 -0.00006 -0.00007 0.00022 -0.00031 -0.00004 0.00035 -0.00003 0.00002 -0.00006 -0.00008 0.00006 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00005 0.00002 0.00004 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00010 -0.00007 0.00008 0.00082 0.00257 0.00229 0.00152 0.00479 -0.00106 0.00011 -0.00020 -0.00287 -0.00043 -0.00045 -0.00311 -0.00067 -0.00087 -0.00023 0.00199 -0.00176 -0.00008 -0.00117 -0.00118 -0.00001 0.00002 0.00217 -0.00107 -0.00101 0.00208 -0.00164 0.00091 -0.00120 0.00109 -0.00107 0.00166 -0.00149 -0.00090 0.00238 0.00031 0.00097 -0.00031 0.00081 -0.00050 0.00002 -0.00144 0.00148 0.00002 -0.00144 0.00147 -0.00012 -0.00033 -0.00011 -0.00033 0.00031 -0.00038 0.00011 0.00031 -0.00039 0.00011 0.00033 -0.00109 0.00052 -0.00089 -0.00193 -0.00252 -0.00289 -0.00124 0.00318 -0.00123 -0.00229 -0.00005 0.00171 -0.00037 -0.00038 -0.00364 0.00018 -0.00132 0.00075 -0.00159 0.00084 0.00038 0.00066 0.00056 -0.00078 -0.00041 -0.00028 0.00012 0.00009 -0.00020 0.00051 -0.00056 -0.00012 -0.00080 0.00010 0.00095 -0.00121 0.00040 0.00085 -0.00287 -0.00250 -0.00285 -0.00742 0.00495 -0.00061 0.00001 -0.00130 0.00084 0.00146 0.00014 0.00195 0.00369 0.00045 0.00220 -0.00090 -0.00120 -0.00100 0.00083 0.00052 0.00073 -0.00390 0.00958 -0.00549 0.00799 -0.00111 0.00004 -0.00060 0.00027 0.00797 -0.00228 -0.00218 -0.00025 -0.00117 -0.00080 -0.00083 -0.00675 -0.00050 -0.00219 0.00052 0.00040 -0.00092 0.00030 -0.00051 -0.00061 -0.00078 -0.00039 0.00189 -0.00095 -0.00093 0.00188 -0.00113 0.00035 -0.00132 0.00029 -0.00097 0.00260 -0.00272 -0.00052 0.00321 -0.00255 -0.00153 -0.00315 -0.00659 0.00444 -0.00058 -0.00143 0.00018 0.00086 0.00002 0.00162 0.00184 0.00337 0.00035 0.00188 -0.00059 -0.00159 -0.00089 0.00113 0.00013 0.00084 -0.00357 0.00850 -0.00497 0.00711 3.61085 3.83214 3.83255 2.80745 2.69346 2.33569 2.87045 2.58295 2.79564 2.08561 2.08557 2.83913 2.07313 1.90860 1.88721 2.17739 2.21858 1.83942 1.88743 1.88728 1.96410 1.96443 1.91658 2.24182 2.10611 1.93525 1.92749 1.93627 1.84045 1.93595 1.84010 1.97931 2.15372 1.85429 2.27514 -0.00199 -2.10621 2.10254 3.13696 0.00338 -0.00036 2.05279 -2.05350 -3.14079 -1.08764 1.08925 -3.14012 0.00248 0.00028 -3.14031 -1.07346 1.07557 -3.14087 2.06952 -2.06464 0.00210 3.13878 0.00597 -0.00372 -3.13654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002022 0.000456 0.007237 0.001836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.144258e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 4 5 6 6 6 7 7 8 9 8 9 9 7 10 10 7 8 9 11 12 10 13 1.9114 2.0279 2.0284 1.4855 1.4211 1.2372 1.5201 1.367 1.48 1.1041 1.1041 1.506 1.0973 -DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.002|-DE/DX = -0.0016|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0018|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 7 7 7 8 4 4 4 6 6 11 1 1 6 2 2 2 3 3 6 4 4 5 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 8 9 9 6 11 12 11 12 12 6 10 10 3 6 13 6 13 13 5 8 8 109.4804 108.0995 124.7327 127.1679 105.3737 108.1711 108.1684 112.5797 112.5755 109.704 128.5016 120.7247 110.7737 110.5016 110.9201 105.5256 110.9053 105.4851 113.2571 123.5548 106.2727 130.1722 -DE/DX = -0.0006|-DE/DX = 0.0004|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 10 10 10 7 7 8 8 8 9 9 9 7 7 9 9 7 7 7 8 8 8 1 1 6 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 7 7 7 10 10 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 6 11 12 5 8 4 11 12 4 11 12 1 10 1 10 2 3 13 2 3 13 4 5 4 0.0323 -120.5892 120.6475 180.1123 -0.061 0.0128 117.6981 -117.6671 -180.0037 -62.3183 62.3165 -180.0208 -0.051 -0.0039 -180.0341 -61.4708 61.717 -179.9079 118.5096 -118.3026 0.0726 180.0438 -0.1452 0.0713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 331.76429999999993 AuxInfo=1/0/N:7,6,8,9,10,1,2,3,5,4/E:(7,8)/CRV:2.3,3.3,5.3,9.1/rA:13BrBrBrOO1C3CC3CC3HHH/rB:;;;;;s4s6;s1s6;s2s3s6;s4s5s8;s7;s7;s9;/rC:;;;;;;;;;;;;; 0.000000 4.832323 0.000000 4.823278 3.222498 0.000000 4.053700 4.547892 4.531226 0.000000 3.223832 5.953600 5.936137 2.295642 0.000000 2.880482 2.813292 2.802017 2.295515 3.425362 0.000000 4.121401 3.322476 3.308372 1.430093 3.460232 1.479685 0.000000 1.832251 3.884202 3.871116 2.305224 2.399158 1.331477 2.314682 0.000000 3.469145 1.940665 1.940985 3.712796 4.856693 1.488183 2.571385 2.547683 0.000000 2.902227 4.819650 4.802968 1.365268 1.219039 2.252013 2.282838 1.470055 3.719984 0.000000 4.805131 3.818900 2.957662 2.049031 4.116651 2.162426 1.092942 3.064417 2.928626 3.007552 0.000000 4.804031 2.972901 3.808938 2.049607 4.117159 2.161321 1.093056 3.063721 2.927015 3.007827 1.785308 0.000000 3.046906 2.480964 2.481106 4.459834 5.162600 2.168206 3.508493 2.763805 1.092415 4.157559 3.915640 3.915253 0.000000 0.6288211 0.2833400 0.2803086 -9.99505 -9.98194 -1.06538 -0.98135 -0.86121 -0.82853 -0.76878 -0.76747 -0.70615 -0.65934 -0.56501 -0.55105 -0.49206 -0.49138 -0.47198 -0.42754 -0.42494 -0.40555 -0.40158 -0.38571 -0.34778 -0.34334 -0.29865 -0.29494 -0.29196 -0.28035 -0.27732 -0.27401 -0.26018 -0.24779 -0.12296 -0.09863 -0.05359 -0.03915 0.00473 0.00542 0.01751 0.01754 0.03876 0.04531 0.04711 0.04918 0.05288 0.06263 0.07624 0.11559 0.13511 0.13796 0.14987 0.17766 0.18765 0.19603 0.21666 0.24987 0.26803 0.27867 0.29081 0.31121 0.32431 0.34364 0.35679 0.36683 0.36949 0.38074 0.41528 0.42001 0.42088 0.43563 0.44142 0.44217 0.44953 0.46682 0.47206 0.48712 0.50248 0.50559 0.53516 0.57748 0.68505 0.73341 0.74195 0.77234 0.78964 0.82652 0.85967 0.87575 0.98667 1.00237 1.06053 1.10308 1.12376 1.22911 1.62613 1.72821 6.45134 6.93452 9.13347 22.27650 22.45116 22.51468 22.55626 22.71591 41.47657 41.54287 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 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 -18.83421 -18.77434 -10.04967 -10.03826 -9.99694 -9.99505 -9.98194 -1.06538 -0.98135 -0.86121 -0.82853 -0.76878 -0.76747 -0.70615 -0.65934 -0.56501 -0.55105 -0.49206 -0.49138 -0.47198 -0.42754 -0.42494 -0.40555 -0.40158 -0.38571 -0.34778 -0.34334 -0.29865 -0.29494 -0.29196 -0.28035 -0.27732 -0.27401 -0.26018 -0.24779 -0.12296 -0.09863 -0.05359 -0.03915 0.00473 0.00542 0.01751 0.01754 0.03876 0.04531 0.04711 0.04918 0.05288 0.06263 0.07624 0.11559 0.13511 0.13796 0.14987 0.17766 0.18765 0.19603 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0.63144 -0.03134 -0.17926 0.00154 -0.32530 0.10498 0.00010 -0.00019 -0.16873 -0.09717 0.00015 -0.03199 1.42174 -1.14303 0.74174 -1.39481 0.00964 -0.68873 -0.44766 0.00689 -0.74631 -0.31514 -0.02920 -1.96747 1.49848 0.49806 0.00381 -0.10747 0.01465 0.54577 -0.63192 0.04680 -0.46987 0.29891 -0.06284 -0.19749 -0.00339 0.89516 -0.00500 -0.04133 0.00601 0.14728 0.77572 -0.85679 -0.13720 -0.00073 0.06000 0.15209 0.00364 -0.24281 1.01262 0.70193 -2.35387 -1.48265 1.16136 -0.04160 -2.01717 -0.72277 0.19879 -0.05772 0.27087 -0.01291 0.34899 -0.14585 0.01281 -0.10728 -0.12639 0.10939 -0.00515 0.01296 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 12 H 1S 2S 13 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21386 0.82585 1.38374 0.93015 1.36040 0.47688 0.14689 0.50209 0.02213 0.01445 0.01289 1.21728 0.77271 1.27569 1.33652 1.04158 0.44360 0.49012 0.23447 0.01782 0.02039 0.01834 1.21730 0.77242 1.28106 1.33421 1.03868 0.44725 0.48873 0.23255 0.01794 0.02030 0.01832 1.13234 0.85930 0.95661 0.85974 1.02601 1.14618 1.27695 0.16800 0.29734 0.44520 1.13251 0.85914 0.97941 0.84402 1.08218 1.29706 1.00914 0.19648 0.42930 0.35273 1.17434 0.81395 0.75931 0.24837 0.90994 0.91145 0.79015 -0.28752 -0.22819 0.19878 1.17425 0.81411 0.74893 0.62931 0.71772 0.93147 1.00975 0.04842 0.07035 0.22596 1.17431 0.81390 0.73222 0.82336 0.94847 0.83929 0.83821 0.17776 -0.09056 0.28086 1.17445 0.81397 0.70352 1.08590 0.84762 0.96670 0.75155 0.15493 0.38803 0.14483 1.17447 0.81397 0.80401 0.14863 0.90983 0.82627 0.77659 0.04854 0.09472 0.13686 0.50961 0.21964 0.50963 0.21988 0.50656 0.09443 3.8191 0.5396 0.0055 3.8571 -101.3890 -80.0025 -83.4886 -3.1296 0.0509 0.0012 -13.0956 8.2908 4.8048 -3.1296 0.0509 0.0012 -96.3881 -44.0954 0.3506 -37.7610 -15.3925 0.2909 -40.6411 -27.6820 0.0256 -0.0175 -2325.4117 -777.1512 -545.2286 66.5566 0.8392 48.9147 -0.4492 -0.2130 -0.1187 -499.9114 -421.9522 -236.8373 -0.1119 -0.1738 13.1996 0 0 0 0 0 0 0 0 0 0 0 0 0 331.76429999999993 AuxInfo=1/0/N:7,6,8,9,10,1,2,3,5,4/E:(7,8)/CRV:2.3,3.3,5.3,9.1/rA:13BrBrBrOO1C3CC3CC3HHH/rB:;;;;;s4s6;s1s6;s2s3s6;s4s5s8;s7;s7;s9;/rC:;;;;;;;;;;;;; 0.000000 4.908557 0.000000 4.905344 3.332855 0.000000 4.164384 4.773564 4.774721 0.000000 3.353996 6.177298 6.176484 2.343888 0.000000 2.962272 2.906180 2.906424 2.390567 3.566763 0.000000 4.221787 3.509158 3.511716 1.485494 3.560036 1.520130 0.000000 1.911368 3.990576 3.989143 2.342407 2.490476 1.366973 2.338917 0.000000 3.465496 2.027856 2.028415 3.823261 4.968839 1.480004 2.657977 2.550212 0.000000 2.977010 5.025519 5.024223 1.421101 1.237200 2.365772 2.373651 1.505976 3.808977 0.000000 4.906545 4.007147 3.172717 2.109182 4.221826 2.195145 1.104084 3.093518 3.022514 3.103694 0.000000 4.906094 3.169737 4.011399 2.109141 4.221279 2.195087 1.104076 3.093266 3.022435 3.104056 1.805541 0.000000 2.978533 2.550985 2.550902 4.538171 5.227290 2.162645 3.580627 2.740349 1.097314 4.198004 4.001640 4.000830 0.000000 0.5852539 0.2681903 0.2658727 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= 108 109 109 109 109 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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= 2016 NPrTT= 9627 LenC2= 1989 LenP2D= 7340. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 1.55D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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= 109 109 109 109 109 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -382.289818389900 -381.739864381570 0.549954008330 -382.184989049195 -0.445124667625 -382.423391810306 -0.238402761110 -382.435080819963 -0.011689009657 -382.444946974050 -0.009866154087 -382.445530656250 -0.000583682201 -382.445797073121 -0.000266416870 -382.445818257042 -0.000021183921 -382.445822588918 -0.000004331876 -382.445823174093 -0.000000585175 -382.445823205385 -0.000000031292 -382.445823207098 -0.000000001713 -382.445823207204 -0.000000000106 -382.445823207208 -0.000000000003 -382.445823207214 -0.000000000006 -382.445823207 16 3.550398156227e+02 -1.760348376637e+03 5.819630677137e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18960663. IVT= 55745 IEndB= 55745 NGot= 2818572288 MDV= 2800543534 LenX= 2800543534 LenY= 2800531212 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.50256559e+00 2.12312851e-01 2.16895552e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 8 8 6 6 6 6 6 1 1 1 -0.005575868 0.030948200 -0.000051264 0.015596345 -0.006155703 0.024099403 0.016224696 -0.006148532 -0.024584559 -0.019336810 -0.032887542 0.000095865 -0.038631395 -0.000091415 0.000012060 0.050521501 0.007136410 0.000586346 0.009062123 -0.014337336 0.000193053 -0.002629529 -0.009938007 0.000047796 -0.021692084 0.012562894 -0.000418533 -0.012050970 0.021142677 -0.000065731 0.005304881 -0.002840481 -0.005011454 0.005271196 -0.002886319 0.005038938 -0.002064088 0.003495153 0.000058081 0.050521501 0.016061860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -382.462645169344 -382.462715885897 -0.000070716553 -382.462670373441 0.000045512456 -382.462759585393 -0.000089211952 -382.462767081398 -0.000007496005 -382.462767256846 -0.000000175447 -382.462767309297 -0.000000052451 -382.462767311757 -0.000000002460 -382.462767312048 -0.000000000291 -382.462767312094 -0.000000000046 -382.462767312104 -0.000000000010 -382.462767312 11 3.542446922553e+02 -1.734247355279e+03 5.694404545742e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18960663. IVT= 55745 IEndB= 55745 NGot= 2818572288 MDV= 2800543534 LenX= 2800543534 LenY= 2800531212 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= 5995 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 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 -18.837988 -18.789498 -10.061845 -10.048293 -10.013369 -10.004700 -9.995568 -1.038303 -0.974063 -0.844724 -0.810171 -0.761219 -0.758697 -0.696767 -0.664483 -0.554723 -0.550366 -0.483881 -0.479161 -0.469273 -0.421560 -0.414114 -0.398595 -0.397899 -0.390581 -0.348379 -0.336181 -0.296338 -0.294421 -0.291897 -0.280958 -0.278272 -0.275047 -0.264181 -0.258694 -0.141431 -0.120805 -0.079391 -0.056710 -0.008200 0.003660 0.011263 0.015760 0.029409 0.040327 0.043695 0.046644 0.049380 0.059112 0.075424 0.105542 0.115612 0.132979 0.135218 0.159928 0.175792 0.184299 0.208293 0.248934 0.252588 0.267476 0.292530 0.295568 0.315518 0.337668 0.351297 0.354242 0.366850 0.374783 0.409655 0.419478 0.420001 0.429223 0.433963 0.445271 0.448175 0.459808 0.473999 0.478102 0.486183 0.508758 0.509292 0.562532 0.678727 0.726822 0.736473 0.772198 0.778518 0.803135 0.855409 0.864456 0.972175 1.000312 1.056070 1.083976 1.103911 1.213766 1.604878 1.708747 6.204285 6.586394 8.580933 22.257181 22.432616 22.498739 22.536537 22.675855 41.458085 41.525388 29.116024 29.116698 15.956705 15.960336 15.955250 15.957267 15.954351 2.437005 2.726692 1.228250 0.773464 1.175268 0.551352 1.635756 1.387070 1.516520 1.774144 1.235657 1.096489 1.437589 1.312961 0.989013 1.376723 1.909349 1.609936 2.229159 1.098422 0.723315 0.857538 1.191600 0.782839 1.667309 0.958488 1.032149 2.391657 1.592454 1.446440 1.574833 1.733424 1.910029 1.102498 0.795361 0.301154 0.670957 0.474793 0.287161 0.638793 0.254528 0.437566 0.216012 1.824570 1.575104 1.503276 1.436775 1.532982 1.491406 1.287454 1.566206 1.164905 1.868246 1.603736 1.332814 1.957986 1.440576 1.489719 1.235744 1.643210 1.306554 1.371274 2.262774 1.131206 1.352293 1.614135 1.504103 1.159862 1.019634 2.908360 1.393339 1.062284 2.192936 1.181941 2.573613 2.396367 2.182102 2.672779 2.489419 2.451085 2.669077 2.574184 2.815294 2.771679 3.140254 3.061129 3.056158 2.571546 2.763694 2.772161 5.079498 5.322492 3.018115 3.117147 3.634002 57.399841 57.399124 57.381419 57.393462 57.380844 105.849199 105.840647 3.542446922553D+02 PT260.399S Fri Sep 1 00:55:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br Br O O C C C C C H H H 0.110670 0.131479 0.131258 -0.167649 -0.181963 0.709436 -0.370275 -0.537809 -1.031504 0.266099 0.270754 0.270494 0.399010 0.00000 -10.00470 -9.99557 -1.03830 -0.97406 -0.84472 -0.81017 -0.76122 -0.75870 -0.69677 -0.66448 -0.55472 -0.55037 -0.48388 -0.47916 -0.46927 -0.42156 -0.41411 -0.39860 -0.39790 -0.39058 -0.34838 -0.33618 -0.29634 -0.29442 -0.29190 -0.28096 -0.27827 -0.27505 -0.26418 -0.25869 -0.14143 -0.12080 -0.07939 -0.05671 -0.00820 0.00366 0.01126 0.01576 0.02941 0.04033 0.04370 0.04664 0.04938 0.05911 0.07542 0.10554 0.11561 0.13298 0.13522 0.15993 0.17579 0.18430 0.20829 0.24893 0.25259 0.26748 0.29253 0.29557 0.31552 0.33767 0.35130 0.35424 0.36685 0.37478 0.40965 0.41948 0.42000 0.42922 0.43396 0.44527 0.44817 0.45981 0.47400 0.47810 0.48618 0.50876 0.50929 0.56253 0.67873 0.72682 0.73647 0.77220 0.77852 0.80313 0.85541 0.86446 0.97218 1.00031 1.05607 1.08398 1.10391 1.21377 1.60488 1.70875 6.20428 6.58639 8.58093 22.25718 22.43262 22.49874 22.53654 22.67586 41.45809 41.52539 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 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 -18.83799 -18.78950 -10.06185 -10.04829 -10.01337 -10.00470 -9.99557 -1.03830 -0.97406 -0.84472 -0.81017 -0.76122 -0.75870 -0.69677 -0.66448 -0.55472 -0.55037 -0.48388 -0.47916 -0.46927 -0.42156 -0.41411 -0.39860 -0.39790 -0.39058 -0.34838 -0.33618 -0.29634 -0.29442 -0.29190 -0.28096 -0.27827 -0.27505 -0.26418 -0.25869 -0.14143 -0.12080 -0.07939 -0.05671 -0.00820 0.00366 0.01126 0.01576 0.02941 0.04033 0.04370 0.04664 0.04938 0.05911 0.07542 0.10554 0.11561 0.13298 0.13522 0.15993 0.17579 0.18430 0.20829 0.24893 0.25259 0.26748 0.29253 0.29557 0.31552 0.33767 0.35130 0.35424 0.36685 0.37478 0.40965 0.41948 0.42000 0.42922 0.43396 0.44527 0.44817 0.45981 0.47400 0.47810 0.48618 0.50876 0.50929 0.56253 0.67873 0.72682 0.73647 0.77220 0.77852 0.80313 0.85541 0.86446 0.97218 1.00031 1.05607 1.08398 1.10391 1.21377 1.60488 1.70875 6.20428 6.58639 8.58093 22.25718 22.43262 22.49874 22.53654 22.67586 41.45809 41.52539 -0.00001 0.00010 -0.00023 -0.00012 0.00034 -0.00018 -0.00038 0.01115 0.00616 0.21249 0.37817 0.34133 0.00255 0.18769 0.04029 0.08075 -0.11057 -0.14028 -0.00027 -0.03470 -0.06585 0.00011 -0.00129 0.04205 -0.05988 -0.00565 0.00001 -0.00210 -0.01108 -0.00004 -0.00133 0.00000 0.00000 0.00002 -0.00320 -0.00002 0.02113 -0.20357 0.00029 -0.00062 -0.04557 -0.05433 -0.00011 0.02168 0.00746 0.00009 -0.00812 0.00013 -0.03296 -0.00009 -0.00444 -0.02426 0.02139 -0.01562 -0.01911 -0.00036 0.08790 0.09472 -0.00099 -0.11179 0.07999 0.00086 -0.11305 0.03431 0.07899 -0.00038 0.10137 0.00017 0.03428 -0.04171 -0.00808 -0.00053 -0.02194 0.02871 0.00004 -0.00006 0.00692 0.00165 -0.00024 -0.04743 0.00637 -0.07097 -0.00367 -0.14467 0.00124 0.02753 -0.01717 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-0.00746 0.06922 -0.01481 0.10672 0.08318 -0.08695 0.03525 0.09199 -0.00142 -0.02565 -0.15065 -0.14935 0.16697 -0.07357 0.02249 -0.23844 -0.30802 0.02549 0.22252 -0.11790 0.07477 0.04052 0.02096 -0.87430 0.37115 1.21512 -0.38739 1.59407 -0.29149 0.34354 0.57653 0.50395 -0.04289 0.02209 -0.06665 0.01024 0.21038 1.24006 0.18196 0.39175 0.17517 -0.03557 -0.05866 -0.57766 0.48638 0.19258 0.13233 0.28415 -0.09984 0.22562 -0.10127 0.52132 -0.71970 0.07281 -0.21032 -0.11709 0.78280 -0.01276 0.09048 -0.50541 0.39036 1.71096 0.98631 0.52715 0.04876 0.46015 2.60462 -0.41242 0.65975 0.14847 0.01122 0.38234 -0.08328 -0.19593 -0.07239 0.00951 -0.10382 0.09945 0.01271 0.02366 0.00097 -0.00015 -0.00001 -0.00020 -0.00019 -0.00009 -0.00023 -0.00030 0.01487 -0.01436 0.01321 -0.00660 -0.03222 -0.00270 0.09638 -0.04975 -0.05461 -0.04102 0.06124 0.15013 0.12096 -0.00953 -0.04384 -0.13720 0.00427 -0.08478 0.01956 -0.00468 -0.00268 -0.01263 -0.01848 0.00950 -0.08409 -0.06109 0.05496 0.02267 -0.06528 0.00635 -0.01627 0.05864 0.03888 0.01792 -0.00269 -0.02189 -0.02003 -0.01010 0.01629 0.02557 0.00306 -0.00129 -0.00507 -0.03825 -0.08330 0.01934 0.06753 -0.02269 -0.11169 -0.01132 0.00343 -0.04121 0.03176 0.02342 -0.00599 0.03299 0.03172 0.00636 -0.09524 0.02849 -0.00035 -0.01987 -0.02400 -0.02441 0.01823 0.07342 0.03668 -0.01238 -0.02595 -0.04503 -0.00618 0.05016 0.06932 0.09626 -0.01212 -0.16103 -0.11099 -0.13193 0.09317 -0.12082 -0.04175 -0.11856 -0.39403 -0.08099 -0.13552 0.08136 -0.37447 1.06734 0.19481 -0.84346 0.22541 -0.15785 -0.09444 0.03707 0.04410 0.02030 -0.00139 0.00810 -0.00297 0.00717 0.00994 -0.00439 -0.00021 -0.00008 0.00051 0.00030 0.00037 0.00344 0.00037 -0.00983 0.00603 -0.01646 -0.00134 0.00527 0.00032 0.01447 -0.01421 -0.01294 -0.02494 0.03657 0.04617 0.06534 -0.00456 -0.01887 -0.10805 0.00265 -0.06137 0.00246 0.00597 -0.00105 -0.00686 -0.06922 -0.01355 -0.10704 -0.08304 0.08682 0.03538 -0.09192 -0.00217 -0.02564 0.15069 0.15128 0.16563 -0.07407 -0.02148 -0.23812 -0.30722 -0.03015 0.22364 0.11466 0.07348 -0.04241 0.02093 -0.87573 0.37427 1.21577 -0.38867 -1.58791 -0.30989 0.34534 -0.56752 0.51245 -0.04517 -0.02166 -0.06852 0.00729 0.20964 -1.24118 0.17401 -0.39157 0.18264 -0.03074 -0.15126 0.56176 0.49048 0.18954 -0.13387 -0.28370 -0.10661 0.22826 0.09811 0.51680 0.69393 0.19907 -0.20814 -0.12210 -0.77635 0.03732 0.11161 0.50407 0.38455 1.71684 0.98319 0.52471 0.04828 0.45205 -2.60513 -0.42896 0.65573 0.14510 0.00854 0.38417 0.08392 -0.19734 -0.07236 0.00930 -0.10391 0.09937 0.01261 0.02350 0.00064 -0.00001 0.00002 -0.00024 -0.00025 -0.00021 -0.00017 -0.00014 0.00143 -0.00162 0.05005 -0.03523 0.00727 0.00014 -0.00136 0.10860 -0.12697 0.04125 -0.12161 -0.00017 0.13439 -0.07644 0.00032 0.00266 -0.08209 0.07702 -0.05952 -0.00005 0.03494 0.02629 -0.00010 -0.10845 -0.00058 -0.00002 0.00012 -0.01202 -0.00005 -0.02873 0.01107 0.00007 -0.00013 -0.06507 0.01141 -0.00004 -0.03907 -0.01617 -0.00013 -0.00018 -0.00010 0.03573 -0.00002 0.07749 -0.01348 -0.13228 -0.03454 -0.11108 -0.00005 0.00073 0.03422 0.00035 0.03553 0.01684 0.00043 -0.09338 -0.09660 0.08491 -0.00014 0.01788 -0.00020 -0.06527 -0.02286 -0.01942 -0.00156 -0.03302 -0.04897 0.00027 0.00004 -0.03479 -0.00198 -0.00014 0.00202 0.00234 -0.02430 -0.21851 -0.06078 -0.00185 -0.08101 -0.07474 0.00156 -0.03904 0.04373 -0.02905 0.56201 0.35415 -0.37238 -0.00398 1.22282 0.46566 -0.05125 0.01527 -0.08300 0.00004 -0.10435 0.02276 -0.00051 0.00791 0.00540 -0.00589 0.00017 -0.00009 0.00015 -0.00011 0.00148 0.00422 0.00200 0.00057 -0.00067 -0.01562 0.00838 -0.03629 0.00402 0.00186 0.00000 0.01260 0.00557 -0.03063 -0.01172 -0.03902 -0.00009 0.04081 -0.03539 0.00010 0.00157 -0.04600 0.02994 -0.05115 0.00006 0.11960 0.11120 0.00012 -0.17577 -0.00103 0.00011 0.00011 -0.01068 -0.00010 -0.02896 0.05649 -0.00008 -0.00054 -0.53968 0.32846 -0.00001 -0.31473 -0.11217 -0.00103 0.01413 -0.00094 0.18018 0.00007 0.48920 0.29954 -1.51663 0.08745 -1.61997 0.00497 -1.02861 -0.24162 0.00196 0.33722 -0.71664 0.00335 -0.60448 -1.86592 0.58762 0.00266 0.77928 0.00200 0.70942 0.42973 -0.90840 -0.06917 -0.00434 -0.28846 -0.00026 0.00012 -0.22945 0.79723 -0.00682 0.37906 0.06031 -0.68025 -0.73214 -0.29192 0.00451 0.09221 0.20603 -0.00564 -0.10291 0.74164 0.66281 -2.16211 -1.60883 0.99701 0.00544 -1.98997 -0.85682 0.15082 0.11760 0.21635 -0.00028 0.49573 -0.14498 0.01320 -0.08309 -0.12124 0.11934 -0.00788 0.01345 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 12 H 1S 2S 13 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.21691 0.81168 1.38264 0.91213 1.35889 0.49792 0.15622 0.51752 0.02034 0.01178 0.01250 1.21930 0.77212 1.25312 1.34364 1.03845 0.44704 0.51421 0.26363 0.01794 0.02205 0.01633 1.21931 0.77209 1.25471 1.34313 1.03726 0.44835 0.51388 0.26295 0.01801 0.02208 0.01632 1.13249 0.85917 0.96390 0.88786 0.99987 1.11709 1.27205 0.20292 0.31297 0.45655 1.13257 0.85907 0.98446 0.85297 1.06463 1.28928 1.01050 0.19874 0.42845 0.35542 1.17440 0.81401 0.76059 0.29431 0.90167 0.89893 0.77841 -0.27008 -0.21717 0.19714 1.17437 0.81414 0.74711 0.66455 0.69694 0.91021 0.99977 0.05004 0.08155 0.22065 1.17449 0.81390 0.73754 0.81222 0.92332 0.79813 0.81970 0.14355 -0.03697 0.27966 1.17460 0.81399 0.70886 1.07657 0.82061 0.95966 0.71666 0.14231 0.33582 0.18197 1.17460 0.81401 0.80340 0.20243 0.89534 0.80304 0.75682 0.04392 0.09014 0.14564 0.50454 0.22693 0.50453 0.22694 0.50290 0.12130 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br Br O O C C C C C H H H 0.101470 0.092172 0.091914 -0.204876 -0.176087 0.667802 -0.359320 -0.465526 -0.931050 0.270656 0.268523 0.268530 0.375791 0.00000 1.36477798e+00 1.68268793e-01 -1.66179926e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4689 0.4277 -0.0042 3.4952 -102.1921 -80.3593 -84.2093 -3.3297 0.0521 -0.0042 -13.2719 8.5609 4.7110 -3.3297 0.0521 -0.0042 -108.2427 -51.4835 0.5297 -40.6466 -18.5079 0.1267 -43.4074 -30.0854 0.0912 -0.0363 -2492.0635 -811.8208 -579.8856 42.4788 1.9733 25.5350 0.5274 1.2406 0.7930 -538.8990 -448.8715 -251.1180 0.2816 0.5268 6.5471 0 -382.4627673 8.117E-9 8.511E-4 -9.8673328,6.3648555,3.5024772,-2.475538,0.0387553,-0.0031058 C01 [X(C5H3Br3O2)] 1.364778 0.1682688 -0.0016618 @ 0.000075757 -0.000537257 -0.000001189 -0.000174017 0.000117989 -0.000281091 -0.000217373 0.000120186 0.000338798 0.001004882 -0.002172368 -0.000080968 0.001565750 -0.000585174 -0.000149527 -0.000698055 -0.000660565 0.000029336 0.000119366 0.000536789 -0.000056654 -0.001064976 -0.000834131 -0.000140093 0.000325145 -0.000095557 -0.000049228 -0.000838247 0.003860483 0.000372557 -0.000112902 0.000174779 0.000146413 -0.000130445 0.000176845 -0.000142954 0.000145114 -0.000102019 0.000014601 331.76429999999993 AuxInfo=1/0/N:7,6,8,9,10,1,2,3,5,4/E:(7,8)/CRV:2.3,3.3,5.3,9.1/rA:13BrBrBrOO1C3CC3CC3HHH/rB:;;;;;s4s6;s1s6;s2s3s6;s4s5s8;s7;s7;s9;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000154856 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H3Br3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.76429999999993 0 1 AuxInfo=1/0/N:7,6,8,9,10,1,2,3,5,4/E:(7,8)/CRV:2.3,3.3,5.3,9.1/rA:13BrBrBrOO1C3CC3CC3HHH/rB:;;;;;s4s6;s1s6;s2s3s6;s4s5s8;s7;s7;s9;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23212.inp" -scrdir="/scratch/" chk=000154856-Freq.chk nprocshared=12 mem=21GB #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 000154856 1 2 3 4 5 6 7 8 9 10 11 12 13 79 79 79 16 16 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 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 (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| 0.003833 0.000830 0.007501 0.003352 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.681347e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 428.0994484539 109 237 109 35 35 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 331.76429999999993 AuxInfo=1/0/N:7,6,8,9,10,1,2,3,5,4/E:(7,8)/CRV:2.3,3.3,5.3,9.1/rA:13BrBrBrOO1C3CC3CC3HHH/rB:;;;;;s4s6;s1s6;s2s3s6;s4s5s8;s7;s7;s9;/rC:;;;;;;;;;;;;; 0.000000 4.908558 0.000000 4.905344 3.332854 0.000000 4.164384 4.773564 4.774721 0.000000 3.353996 6.177298 6.176484 2.343888 0.000000 2.962273 2.906180 2.906424 2.390567 3.566763 0.000000 4.221788 3.509157 3.511715 1.485494 3.560037 1.520129 0.000000 1.911368 3.990577 3.989143 2.342407 2.490475 1.366974 2.338917 0.000000 3.465496 2.027856 2.028415 3.823261 4.968839 1.480004 2.657977 2.550212 0.000000 2.977010 5.025519 5.024223 1.421101 1.237200 2.365772 2.373651 1.505975 3.808976 0.000000 4.906546 4.007147 3.172716 2.109182 4.221826 2.195144 1.104084 3.093518 3.022514 3.103694 0.000000 4.906094 3.169736 4.011399 2.109141 4.221279 2.195086 1.104075 3.093266 3.022435 3.104056 1.805541 0.000000 2.978534 2.550986 2.550901 4.538171 5.227291 2.162645 3.580627 2.740349 1.097314 4.198004 4.001640 4.000830 0.000000 C5H3Br3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 331.76429999999993 AuxInfo=1/0/N:7,6,8,9,10,1,2,3,5,4/E:(7,8)/CRV:2.3,3.3,5.3,9.1/rA:13BrBrBrOO1C3CC3CC3HHH/rB:;;;;;s4s6;s1s6;s2s3s6;s4s5s8;s7;s7;s9;/rC:;;;;;;;;;;;;; 0.5852541 0.2681903 0.2658728 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= 2016 NPrTT= 9627 LenC2= 1989 LenP2D= 7340. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 109 RedAO= T EigKep= 1.55D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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= 109 109 109 109 109 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -382.316686988340 -381.716959498969 0.599727489370 -382.167226376017 -0.450266877048 -382.434519436331 -0.267293060314 -382.445175562793 -0.010656126462 -382.461711255624 -0.016535692831 -382.462264342265 -0.000553086642 -382.462689876726 -0.000425534461 -382.462717124836 -0.000027248110 -382.462723281801 -0.000006156966 -382.462723902186 -0.000000620385 -382.462724005079 -0.000000102893 -382.462724012918 -0.000000007838 -382.462724013901 -0.000000000983 -382.462724013904 -0.000000000003 -382.462724013912 -0.000000000008 -382.462724014 16 3.542446940564e+02 -1.734247275524e+03 5.694404089996e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18961271. IVT= 56353 IEndB= 56353 NGot= 2818572288 MDV= 2800542926 LenX= 2800542926 LenY= 2800530604 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2818572045 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18936690. 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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 40 vectors produced by pass 0 Test12= 6.17D-15 2.38D-09 XBig12= 4.24D+02 1.55D+01. AX will form 40 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 6.17D-15 2.38D-09 XBig12= 2.04D+02 2.88D+00. 39 vectors produced by pass 2 Test12= 6.17D-15 2.38D-09 XBig12= 1.65D+00 2.33D-01. 39 vectors produced by pass 3 Test12= 6.17D-15 2.38D-09 XBig12= 2.92D-03 8.01D-03. 38 vectors produced by pass 4 Test12= 6.17D-15 2.38D-09 XBig12= 1.02D-06 1.66D-04. 10 vectors produced by pass 5 Test12= 6.17D-15 2.38D-09 XBig12= 1.78D-10 2.59D-06. 3 vectors produced by pass 6 Test12= 6.17D-15 2.38D-09 XBig12= 1.20D-13 5.32D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 208 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.677 -9.975 91.181 0.216 0.107 93.394 312.263 -38.629 154.964 0.841 0.461 170.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT307.800S Fri Sep 1 00:56:25 2017 -18.83799 -18.78950 -10.06184 -10.04829 -10.01338 -10.00471 -9.99557 -1.03831 -0.97407 -0.84472 -0.81017 -0.76122 -0.75869 -0.69677 -0.66448 -0.55473 -0.55037 -0.48389 -0.47917 -0.46927 -0.42156 -0.41411 -0.39860 -0.39790 -0.39058 -0.34838 -0.33619 -0.29632 -0.29443 -0.29189 -0.28095 -0.27827 -0.27504 -0.26418 -0.25870 -0.14143 -0.12080 -0.07940 -0.05671 -0.00821 0.00365 0.01127 0.01565 0.02935 0.04029 0.04364 0.04665 0.04936 0.05911 0.07539 0.10553 0.11560 0.13298 0.13521 0.15992 0.17580 0.18430 0.20827 0.24898 0.25257 0.26745 0.29252 0.29555 0.31554 0.33766 0.35126 0.35420 0.36683 0.37477 0.40968 0.41948 0.42002 0.42923 0.43391 0.44526 0.44817 0.45981 0.47401 0.47808 0.48618 0.50870 0.50925 0.56250 0.67874 0.72683 0.73648 0.77218 0.77856 0.80310 0.85539 0.86443 0.97218 1.00030 1.05607 1.08395 1.10389 1.21376 1.60488 1.70878 6.20428 6.58640 8.58095 22.25718 22.43262 22.49874 22.53654 22.67585 41.45808 41.52538 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br Br O O C C C C C H H H 0.101507 0.092179 0.091898 -0.204895 -0.176106 0.667752 -0.359395 -0.465497 -0.931136 0.270779 0.268563 0.268574 0.375777 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Br Br O O C C C C C 0.101507 0.092179 0.091898 -0.204895 -0.176106 0.667752 0.177743 -0.465497 -0.555359 0.270779 0.00000 -1.26225550e+00 -5.44546592e-01 1.19024889e-02 1.49676520e+02 -9.97468192e+00 9.11809442e+01 2.15591999e-01 1.07466737e-01 9.33942161e+01 -5.4554 0.0004 0.0005 0.0005 6.1591 8.1403 20.1856 62.4140 85.5479 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 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 20.0411 62.3665 85.5468 124.3022 130.6774 174.1170 218.2375 237.2718 281.4195 349.9822 462.5174 513.7082 617.1654 627.2243 632.2271 678.7313 704.6855 907.2487 939.0981 958.0903 986.0147 1076.5477 1133.9531 1156.0817 1216.8521 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