Gaussian 09 GINC-KIMIK2099 CBGUSER 000141178 EM64L-G09RevD.01 14-Jul-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 216.0981999999999 0 1 AuxInfo=1/0/N:7,9,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrSSC3C3C3C3C3C3HHH/rB:;;;s2s3s4;s4;s4;s1s2s6;s3s7;s6;s7;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12872.inp" -scrdir="/scratch/" chk=000141178.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 000141178 1 2 3 4 5 6 7 8 9 10 11 12 79 32 32 12 12 12 12 12 12 1 1 1 78.9183361 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 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 (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 2 3 3 4 4 4 6 6 7 7 9 8 5 8 5 9 5 6 7 8 10 9 11 12 1.9002 1.6718 1.7399 1.6717 1.7397 1.3401 1.3986 1.3987 1.3885 1.0825 1.3884 1.082 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 6 2 2 3 4 4 8 4 4 9 1 1 2 3 3 7 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 9 6 7 7 3 4 4 8 10 10 9 11 11 2 6 6 7 12 12 90.3302 90.3419 115.1923 115.1958 129.6118 133.6517 113.18 113.1682 108.8525 126.6605 124.487 108.8485 127.1639 123.9876 122.9291 124.6259 112.445 112.4455 119.6754 127.8791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 9 9 5 5 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 11 11 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 8 8 5 5 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 4 1 6 2 4 7 12 2 3 2 3 8 10 8 10 9 11 9 11 1 2 1 2 3 12 3 12 179.9491 0.0151 179.9912 -0.0223 -179.9697 -0.0357 0.0182 -179.9843 -0.0046 -179.9526 179.9939 0.0459 -0.0122 -179.9945 179.9896 0.0072 -0.0306 179.9936 179.9676 -0.0081 -179.9907 0.0231 -0.0079 -179.9941 0.003 -179.9944 179.9797 -0.0176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 12 12 12 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= 2278 NPrTT= 10766 LenC2= 2184 LenP2D= 7601. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 1.10D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01830 0.01850 0.01976 0.01985 0.02170 0.02174 0.02251 0.02308 0.02419 0.12709 0.15988 0.16002 0.18087 0.18593 0.22048 0.23020 0.24823 0.25133 0.26690 0.31040 0.31904 0.35713 0.35872 0.36018 0.38132 0.43971 0.44625 0.46248 0.46912 0.52196 RFO step: Lambda=-8.38616011D-07. 1 2 0.00069139 0.00000049 0.00000037 0.00000019 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 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 3.63431 3.38093 3.45751 3.37319 3.43491 2.65751 2.73772 2.73661 2.60678 2.06232 2.60976 2.06439 2.05692 1.53484 1.54576 1.96455 1.95485 2.36379 2.31931 1.98299 1.98089 1.96061 2.17218 2.15040 1.97272 2.16447 2.14600 2.07546 2.22593 1.98179 1.97056 2.05646 2.25616 3.14151 -0.00030 -3.14142 0.00050 -3.14156 0.00025 -0.00036 3.14151 0.00005 3.14146 -3.14150 -0.00009 0.00034 -3.14156 -3.14131 -0.00003 -0.00020 3.14154 3.14145 0.00000 3.14139 -0.00058 0.00010 3.14133 0.00039 -3.14152 -3.14135 -0.00007 0.00004 -0.00024 0.00017 -0.00027 0.00006 -0.00020 0.00005 0.00010 0.00006 0.00000 0.00003 0.00000 0.00005 0.00006 0.00009 0.00015 0.00012 -0.00027 0.00003 -0.00001 -0.00002 -0.00011 0.00003 0.00007 -0.00010 0.00007 0.00004 0.00000 0.00009 -0.00009 -0.00008 0.00000 0.00009 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00040 -0.00015 0.00050 -0.00026 0.00038 -0.00063 -0.00013 -0.00017 0.00006 0.00008 0.00011 0.00006 -0.00002 -0.00008 -0.00021 0.00049 0.00041 -0.00090 -0.00007 -0.00005 0.00012 -0.00033 0.00001 0.00032 -0.00044 0.00017 0.00027 -0.00029 0.00033 -0.00004 0.00012 -0.00035 0.00022 0.00001 -0.00014 0.00008 0.00024 -0.00001 0.00014 -0.00017 -0.00003 0.00001 -0.00010 0.00003 -0.00008 0.00017 0.00000 0.00015 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00010 -0.00028 0.00006 -0.00012 0.00015 0.00000 0.00012 -0.00003 0.00054 -0.00057 0.00041 -0.00063 0.00009 -0.00027 0.00020 0.00037 0.00011 -0.00012 0.00001 -0.00011 0.00015 0.00028 0.00053 0.00027 0.00027 -0.00054 0.00043 -0.00012 -0.00031 -0.00009 -0.00004 0.00012 0.00000 0.00011 -0.00011 0.00007 0.00028 -0.00035 -0.00048 0.00003 0.00045 0.00011 0.00089 -0.00048 -0.00147 -0.00004 -0.00081 0.00116 0.00030 -0.00016 0.00046 -0.00032 0.00030 -0.00098 -0.00007 -0.00078 0.00014 0.00061 0.00011 0.00040 -0.00009 0.00057 0.00167 -0.00032 0.00077 -0.00123 -0.00025 -0.00074 0.00024 0.00014 -0.00071 0.00091 -0.00089 0.00047 -0.00090 0.00007 0.00021 0.00017 -0.00003 0.00012 -0.00004 0.00014 0.00020 0.00032 0.00077 0.00067 -0.00144 0.00035 -0.00016 -0.00019 -0.00042 -0.00003 0.00045 -0.00044 0.00028 0.00016 -0.00022 0.00061 -0.00039 -0.00036 -0.00032 0.00068 0.00012 0.00075 -0.00040 -0.00123 -0.00004 -0.00067 0.00099 0.00027 -0.00015 0.00035 -0.00028 0.00022 -0.00080 -0.00006 -0.00063 0.00012 0.00056 0.00010 0.00038 -0.00008 0.00047 0.00139 -0.00026 0.00065 -0.00108 -0.00025 -0.00062 0.00020 3.63445 3.38021 3.45843 3.37230 3.43538 2.65661 2.73779 2.73682 2.60695 2.06229 2.60988 2.06434 2.05706 1.53504 1.54608 1.96532 1.95552 2.36235 2.31967 1.98283 1.98069 1.96019 2.17215 2.15084 1.97228 2.16475 2.14616 2.07524 2.22654 1.98140 1.97021 2.05614 2.25684 -3.14155 0.00045 3.14136 -0.00072 3.14158 -0.00042 0.00063 -3.14141 -0.00010 -3.14137 3.14140 0.00013 -0.00046 3.14156 3.14125 0.00009 0.00036 -3.14154 -3.14135 -0.00007 -3.14133 0.00081 -0.00016 -3.14120 -0.00069 3.14141 3.14122 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000082 0.002256 0.000692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.002076e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 3 4 4 4 6 6 7 7 9 8 5 8 5 9 5 6 7 8 10 9 11 12 1.9232 1.7891 1.8296 1.785 1.8177 1.4063 1.4487 1.4482 1.3794 1.0913 1.381 1.0924 1.0885 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 5 5 5 5 6 2 2 3 4 4 8 4 4 9 1 1 2 3 3 7 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 9 6 7 7 3 4 4 8 10 10 9 11 11 2 6 6 7 12 12 87.9396 88.5657 112.5604 112.0044 135.4352 132.8867 113.6169 113.4964 112.3347 124.4567 123.2086 113.0285 124.0149 122.9567 118.9151 127.5365 113.5484 112.9051 117.8263 129.2686 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 8 5 5 9 9 5 5 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 11 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 5 5 8 8 5 5 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 4 1 6 2 4 7 12 2 3 2 3 8 10 8 10 9 11 9 11 1 2 1 2 3 12 3 -180.0045 -0.0171 180.0096 0.0288 180.0016 0.0142 -0.0208 -180.005 0.0027 -180.0074 180.0051 -0.0049 0.0197 180.0017 180.0165 -0.0016 -0.0113 -180.003 -180.0081 0.0002 -180.0119 -0.033 0.0059 -180.0153 0.0223 180.0042 180.0141 -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 0 216.0981999999999 AuxInfo=1/0/N:7,9,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrSSC3C3C3C3C3C3HHH/rB:;;;s2s3s4;s4;s4;s1s2s6;s3s7;s6;s7;s9;/rC:;;;;;;;;;;;; 0.000000 3.198835 0.000000 5.955682 3.073766 0.000000 4.106529 2.520856 2.520622 0.000000 4.291112 1.671810 1.671736 1.340141 0.000000 2.921841 2.607686 3.818212 1.398631 2.312535 0.000000 5.414942 3.818521 2.607463 1.398732 2.312667 2.531253 0.000000 1.900200 1.739913 4.091585 2.266980 2.419870 1.388514 3.636263 0.000000 6.344034 4.091715 1.739723 2.266939 2.419928 3.636119 1.388430 4.461834 0.000000 3.153478 3.654883 4.739123 2.221717 3.342339 1.082526 2.944224 2.191348 4.244488 0.000000 5.861535 4.743461 3.652133 2.226171 3.344389 2.951985 1.082038 4.251530 2.185908 2.970863 0.000000 7.413630 5.136055 2.461097 3.317957 3.469441 4.655441 2.222393 5.537711 1.080908 5.165630 2.657342 0.000000 3.0018871 0.4158077 0.3652192 -9.92073 -9.91738 -9.91693 -7.74474 -7.73847 -5.76689 -5.76116 -5.76042 -5.75504 -5.75469 -5.74930 -0.88591 -0.82131 -0.76889 -0.73144 -0.66435 -0.65158 -0.54171 -0.53656 -0.50395 -0.45565 -0.41881 -0.40304 -0.39604 -0.37452 -0.35690 -0.33541 -0.33156 -0.32581 -0.28043 -0.27030 -0.26955 -0.21040 -0.20331 -0.05422 -0.05013 -0.03925 -0.00395 0.01287 0.03447 0.04812 0.05156 0.05838 0.06273 0.11160 0.13086 0.14292 0.15975 0.18113 0.21604 0.24883 0.26632 0.28996 0.29564 0.31332 0.31883 0.33269 0.34143 0.35363 0.36851 0.37504 0.38549 0.41008 0.41059 0.42484 0.43659 0.44683 0.45865 0.46431 0.48053 0.49970 0.52165 0.56664 0.57468 0.60012 0.64133 0.65147 0.66234 0.69428 0.73659 0.77449 0.83922 0.85206 0.91145 0.95144 0.96259 1.05067 1.06931 1.15525 1.28367 1.33125 5.07155 5.07461 5.08084 5.15128 5.22622 5.25101 7.28465 7.60761 7.98624 22.29665 22.46096 22.49039 22.65422 22.68102 22.76996 191.61363 191.91452 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 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 -88.13930 -88.13305 -9.97605 -9.94617 -9.93334 -9.92073 -9.91738 -9.91693 -7.74474 -7.73847 -5.76689 -5.76116 -5.76042 -5.75504 -5.75469 -5.74930 -0.88591 -0.82131 -0.76889 -0.73144 -0.66435 -0.65158 -0.54171 -0.53656 -0.50395 -0.45565 -0.41881 -0.40304 -0.39604 -0.37452 -0.35690 -0.33541 -0.33156 -0.32581 -0.28043 -0.27030 -0.26955 -0.21040 -0.20331 -0.05422 -0.05013 -0.03925 -0.00395 0.01287 0.03447 0.04812 0.05156 0.05838 0.06273 0.11160 0.13086 0.14292 0.15975 0.18113 0.21604 0.24883 0.26632 0.28996 0.29564 0.31332 0.31883 0.33269 0.34143 0.35363 0.36851 0.37504 0.38549 0.41008 0.41059 0.42484 0.43659 0.44683 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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 H 1S 2S 11 H 1S 2S 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21424 0.79985 0.91865 1.37227 1.37079 0.15283 0.51024 0.54302 0.00837 0.02555 0.01612 0.74102 1.22737 0.97750 1.00648 1.09817 0.80226 1.79131 1.79908 1.80792 0.21125 0.20943 0.20865 0.61874 0.72729 0.83150 0.19600 0.43179 0.81214 0.74101 1.22740 0.97707 1.00713 1.09646 0.80565 1.79231 1.79912 1.80722 0.21132 0.20936 0.20893 0.62907 0.72758 0.82031 0.23142 0.45451 0.81820 1.17420 0.81398 0.76271 0.24013 0.94439 0.90688 0.84714 -0.18405 -0.45605 0.19734 1.17395 0.81391 0.72363 0.93912 0.90269 0.94719 0.93541 0.13219 0.12029 0.32654 1.17430 0.81408 0.74978 0.48202 0.90221 0.93790 0.80909 -0.02602 0.11804 0.20761 1.17431 0.81413 0.75071 0.48503 0.90052 0.94606 0.79930 0.02121 0.15355 0.22579 1.17441 0.81410 0.74231 0.76063 0.80618 0.86925 0.90566 -0.00570 0.15334 0.34001 1.17436 0.81418 0.75894 0.61952 0.97206 0.81739 0.84310 0.20889 0.03078 0.31822 0.51213 0.21164 0.51389 0.22140 0.51080 0.21743 -1.4829 1.2169 -0.0013 1.9183 -71.4029 -70.6882 -79.0798 -0.7785 0.0013 0.0001 2.3207 3.0354 -5.3562 -0.7785 0.0013 0.0001 -90.1068 60.0372 0.0107 -26.2047 23.3504 -0.0041 -23.2894 14.5143 -0.0001 -0.0020 -2034.8547 -515.5861 -99.1425 -44.7977 0.0072 -43.9728 -0.0061 -0.0080 -0.0032 -462.5715 -412.0420 -114.7230 0.0016 -0.0042 -11.5850 0 0 0 0 0 0 0 0 0 0 0 0 216.0981999999999 AuxInfo=1/0/N:7,9,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrSSC3C3C3C3C3C3HHH/rB:;;;s2s3s4;s4;s4;s1s2s6;s3s7;s6;s7;s9;/rC:;;;;;;;;;;;; 0.000000 3.232484 0.000000 6.169772 3.276280 0.000000 4.222486 2.682258 2.676863 0.000000 4.394847 1.789109 1.785018 1.406295 0.000000 2.972244 2.695766 3.999886 1.448738 2.374826 0.000000 5.607628 3.999685 2.676789 1.448152 2.366620 2.680569 0.000000 1.923191 1.829638 4.297580 2.349598 2.512590 1.379447 3.779175 0.000000 6.543710 4.304506 1.817678 2.359890 2.515515 3.789033 1.381026 4.631273 0.000000 3.207802 3.747539 4.923337 2.253646 3.409315 1.091333 3.100126 2.177821 4.393882 0.000000 6.058140 4.923732 3.729671 2.249557 3.401403 3.093424 1.092427 4.381432 2.177631 3.132853 0.000000 7.623037 5.353315 2.517107 3.418122 3.570682 4.821564 2.234938 5.715058 1.088475 5.333919 2.665296 0.000000 2.7943218 0.3892617 0.3416661 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= 112 112 112 112 112 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 2278 NPrTT= 10766 LenC2= 2175 LenP2D= 7483. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 1.54D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 112 112 112 112 112 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -1039.11889815434 -1039.04659622587 0.072301928471 -1039.36212060647 -0.315524380597 -1039.36518965579 -0.003069049324 -1039.39088594472 -0.025696288926 -1039.39221030078 -0.001324356061 -1039.39239806621 -0.000187765430 -1039.39241076036 -0.000012694152 -1039.39241102058 -0.000000260222 -1039.39241113114 -0.000000110562 -1039.39241113430 -0.000000003163 -1039.39241113579 -0.000000001481 -1039.39241113580 -0.000000000017 -1039.39241113581 -0.000000000002 -1039.39241114 14 1.028438971516e+03 -3.533791218782e+03 9.250767281194e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21740962. IVT= 58463 IEndB= 58463 NGot= 2818572288 MDV= 2797767365 LenX= 2797767365 LenY= 2797754155 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.83410333e-01 4.78780073e-01 -5.21121265e-04 1 2 3 4 5 6 7 8 9 10 11 12 35 16 16 6 6 6 6 6 6 1 1 1 0.010161649 -0.003201723 0.000000430 0.044890644 -0.066883259 0.000014823 -0.052849123 -0.052212313 0.000010628 0.007549911 0.069817262 0.000026653 -0.001629038 -0.018829809 -0.000024079 0.036644684 -0.006277798 0.000040297 -0.039067519 -0.003760515 -0.000038108 0.012568661 0.039043022 -0.000039146 -0.014472727 0.033504861 0.000000826 0.000997742 0.004197783 -0.000000003 0.000626387 0.005285503 0.000007717 -0.005421271 -0.000683014 -0.000000039 0.069817262 0.025508006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1039.42234583772 -1039.42235847523 -0.000012637513 -1039.42235258440 0.000005890828 -1039.42236136996 -0.000008785557 -1039.42236172203 -0.000000352068 -1039.42236172784 -0.000000005806 -1039.42236173466 -0.000000006820 -1039.42236173477 -0.000000000110 -1039.42236173484 -0.000000000077 -1039.42236173483 0.000000000007 -1039.42236173 10 1.027318623062e+03 -3.490148684612e+03 9.040009946785e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21740962. IVT= 58463 IEndB= 58463 NGot= 2818572288 MDV= 2797767365 LenX= 2797767365 LenY= 2797754155 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= 6441 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 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 -88.142558 -88.136630 -9.986795 -9.965350 -9.943606 -9.935550 -9.933184 -9.928404 -7.743172 -7.737513 -5.765799 -5.760938 -5.759942 -5.754866 -5.753469 -5.748381 -0.845670 -0.798706 -0.757809 -0.712705 -0.661983 -0.645583 -0.531778 -0.520695 -0.499051 -0.453326 -0.421846 -0.389781 -0.378439 -0.363507 -0.360606 -0.333826 -0.326497 -0.323946 -0.275701 -0.272547 -0.264330 -0.214809 -0.204670 -0.068188 -0.064032 -0.044491 -0.032355 -0.012619 0.000527 0.040343 0.048655 0.053389 0.055232 0.087804 0.117788 0.127941 0.149490 0.168486 0.209116 0.240543 0.268510 0.274218 0.288950 0.307187 0.310869 0.335199 0.341202 0.348067 0.351947 0.369245 0.388635 0.399153 0.408500 0.410069 0.435268 0.435432 0.457425 0.462682 0.480020 0.491324 0.513992 0.565610 0.569557 0.591228 0.604308 0.630450 0.642853 0.679204 0.713539 0.769092 0.829774 0.867894 0.914083 0.939558 0.955914 1.017382 1.074036 1.137012 1.272245 1.325614 5.071088 5.073783 5.073994 5.122539 5.202643 5.212177 7.243008 7.526737 7.766648 22.282013 22.447564 22.492089 22.611714 22.667900 22.717623 191.579370 191.808988 121.095989 121.096073 15.957675 15.953073 15.955987 15.954932 15.954977 15.955760 18.393407 18.392999 17.454691 17.460636 17.454527 17.460810 17.473109 17.472049 1.634559 1.380816 1.167662 1.987611 2.098305 1.715380 1.514940 1.497654 1.713609 1.341505 1.202659 1.651167 1.062200 1.495039 1.465684 1.903554 1.941577 1.080057 1.133902 0.825609 1.415732 1.643939 1.299459 1.768386 1.758981 1.521763 2.031605 2.002902 2.099379 1.292302 0.330761 0.454085 0.510896 2.001775 1.155461 1.442246 1.187929 1.299889 1.025219 1.447940 1.314812 1.451326 1.669128 1.477024 1.385074 1.525917 1.270378 2.045308 1.483520 1.448126 1.690231 2.037671 2.697495 1.552895 1.341511 2.305475 1.691680 1.201374 1.978800 2.571244 2.259810 2.669930 2.615403 2.492681 3.004428 2.881596 2.486715 2.083191 2.610742 2.153742 2.705651 2.968409 2.966530 2.975641 2.900876 3.056355 3.166569 2.631025 2.697193 2.775276 13.837583 13.832539 13.887237 13.878861 13.869928 13.868998 25.216132 29.849264 7.945310 57.400796 57.396877 57.405580 57.406478 57.395984 57.382796 495.172151 495.426967 1.027318623062D+03 PT253.300S 2017-07-14T22:49:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br S S C C C C C C H H H 0.068066 0.502107 0.435951 0.753336 -1.014921 -0.169007 -0.270615 -0.560173 -0.557452 0.276234 0.264705 0.271769 0.00000 -9.93555 -9.93318 -9.92840 -7.74317 -7.73751 -5.76580 -5.76094 -5.75994 -5.75487 -5.75347 -5.74838 -0.84567 -0.79871 -0.75781 -0.71270 -0.66198 -0.64558 -0.53178 -0.52069 -0.49905 -0.45333 -0.42185 -0.38978 -0.37844 -0.36351 -0.36061 -0.33383 -0.32650 -0.32395 -0.27570 -0.27255 -0.26433 -0.21481 -0.20467 -0.06819 -0.06403 -0.04449 -0.03235 -0.01262 0.00053 0.04034 0.04865 0.05339 0.05523 0.08780 0.11779 0.12794 0.14949 0.16849 0.20912 0.24054 0.26851 0.27422 0.28895 0.30719 0.31087 0.33520 0.34120 0.34807 0.35195 0.36925 0.38863 0.39915 0.40850 0.41007 0.43527 0.43543 0.45743 0.46268 0.48002 0.49132 0.51399 0.56561 0.56956 0.59123 0.60431 0.63045 0.64285 0.67920 0.71354 0.76909 0.82977 0.86789 0.91408 0.93956 0.95591 1.01738 1.07404 1.13701 1.27224 1.32561 5.07109 5.07378 5.07399 5.12254 5.20264 5.21218 7.24301 7.52674 7.76665 22.28201 22.44756 22.49209 22.61171 22.66790 22.71762 191.57937 191.80899 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 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0.00012 -0.10344 -0.00872 0.15362 -0.00008 -0.02114 -0.00001 0.02991 0.06136 -0.29062 -0.90443 -0.68570 0.00639 1.20938 -0.22410 0.00014 -0.73716 0.93459 0.21833 0.00094 -0.00214 1.44811 -0.26878 -0.00025 1.15575 0.97676 2.12538 0.43305 0.00040 0.01640 -0.25159 -0.38345 0.00014 0.85660 0.08072 0.95065 -0.00072 0.00050 1.33945 -0.27046 1.76358 -0.05757 1.88988 -0.61432 0.65655 0.04495 -0.28346 0.31523 0.94882 0.09222 0.42737 -0.22376 3.65855 -0.88662 2.98886 0.00003 0.00028 0.09341 -0.04244 -0.23161 -0.11701 -0.21721 -0.03133 -0.01692 -0.03054 -0.00908 -0.08605 0.06447 -0.00393 0.06845 -0.03925 -0.00732 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21550 0.79589 0.90682 1.37560 1.37144 0.15157 0.51463 0.54405 0.00655 0.02464 0.01610 0.74109 1.22726 0.97894 1.00597 1.10462 0.83677 1.78936 1.79630 1.80848 0.21179 0.21037 0.20907 0.58888 0.68320 0.83071 0.27197 0.46189 0.85479 0.74107 1.22730 0.97831 1.00681 1.10077 0.83948 1.79015 1.79699 1.80768 0.21178 0.21017 0.20932 0.59805 0.69261 0.81875 0.30056 0.48412 0.85586 1.17435 0.81412 0.75917 0.33155 0.91281 0.87591 0.82943 -0.18174 -0.45004 0.21153 1.17433 0.81397 0.71474 0.99554 0.82360 0.89324 0.88368 0.17057 0.09185 0.33248 1.17434 0.81413 0.75101 0.48554 0.88597 0.93518 0.80549 -0.03672 0.11841 0.21567 1.17437 0.81417 0.75281 0.48649 0.88546 0.93971 0.79497 0.00928 0.15311 0.23373 1.17453 0.81409 0.74021 0.77253 0.78766 0.84115 0.89038 0.01184 0.15179 0.33037 1.17445 0.81418 0.75623 0.63416 0.96090 0.79145 0.83307 0.19435 0.03954 0.31296 0.50798 0.22205 0.50974 0.23314 0.50667 0.22631 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br S S C C C C C C H H H 0.077204 0.388548 0.330201 0.722928 -0.893998 -0.149029 -0.244092 -0.514548 -0.511314 0.269962 0.257120 0.267016 0.00000 -5.56064082e-01 5.70139395e-01 2.26173959e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4134 1.4491 0.0006 2.0243 -69.8624 -70.6467 -80.2216 -1.0702 0.0007 -0.0010 3.7145 2.9302 -6.6447 -1.0702 0.0007 -0.0010 -95.0872 64.3185 0.0141 -27.6396 25.0442 -0.0017 -24.2539 16.8483 0.0082 0.0009 -2157.4450 -548.0533 -101.5600 -47.8086 0.0842 -40.3618 0.0268 0.0939 0.0347 -494.2571 -442.6070 -122.2715 0.0046 0.0312 -10.4374 0 -1039.4223617 6.159E-9 1.471E-4 2.7616188,2.1785284,-4.9401472,-0.7956408,0.0005182,-0.0007105 C01 [X(C6H3Br1S2)] -0.5560641 0.5701394 0.0002262 @ 0.000042114 -0.000004559 0.000002595 -0.000302800 0.000011831 -0.000025507 0.000317207 0.000076239 -0.000022370 0.000007114 -0.000633545 0.000022178 -0.000031835 -0.000071263 0.000018810 -0.000036557 0.000255717 -0.000035953 0.000037637 0.000240403 -0.000021330 0.000113649 0.000120026 0.000038088 -0.000039890 0.000057686 0.000029685 -0.000028269 0.000009205 -0.000003610 -0.000020560 -0.000012258 -0.000004667 -0.000057810 -0.000049482 0.000002080 216.0981999999999 AuxInfo=1/0/N:7,9,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrSSC3C3C3C3C3C3HHH/rB:;;;s2s3s4;s4;s4;s1s2s6;s3s7;s6;s7;s9;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000141178 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C6H3BrS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.0981999999999 0 1 AuxInfo=1/0/N:7,9,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrSSC3C3C3C3C3C3HHH/rB:;;;s2s3s4;s4;s4;s1s2s6;s3s7;s6;s7;s9;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30990.inp" -scrdir="/scratch/" chk=000141178-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 000141178 1 2 3 4 5 6 7 8 9 10 11 12 79 32 32 12 12 12 12 12 12 1 1 1 78.9183361 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 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 (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| 0.000663 0.000150 0.002452 0.000905 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.286345e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 519.4067140115 113 247 113 39 39 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 216.0981999999999 AuxInfo=1/0/N:7,9,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrSSC3C3C3C3C3C3HHH/rB:;;;s2s3s4;s4;s4;s1s2s6;s3s7;s6;s7;s9;/rC:;;;;;;;;;;;; 0.000000 3.232484 0.000000 6.169772 3.276279 0.000000 4.222486 2.682258 2.676863 0.000000 4.394847 1.789110 1.785017 1.406295 0.000000 2.972244 2.695765 3.999886 1.448739 2.374826 0.000000 5.607628 3.999685 2.676789 1.448151 2.366620 2.680569 0.000000 1.923191 1.829638 4.297579 2.349598 2.512590 1.379446 3.779174 0.000000 6.543711 4.304506 1.817678 2.359890 2.515515 3.789033 1.381027 4.631274 0.000000 3.207802 3.747539 4.923337 2.253646 3.409315 1.091334 3.100126 2.177821 4.393883 0.000000 6.058141 4.923733 3.729672 2.249558 3.401404 3.093426 1.092428 4.381433 2.177632 3.132854 0.000000 7.623037 5.353315 2.517107 3.418121 3.570681 4.821564 2.234938 5.715057 1.088475 5.333919 2.665295 0.000000 C6H3BrS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 216.0981999999999 AuxInfo=1/0/N:7,9,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:12BrSSC3C3C3C3C3C3HHH/rB:;;;s2s3s4;s4;s4;s1s2s6;s3s7;s6;s7;s9;/rC:;;;;;;;;;;;; 2.7943222 0.3892617 0.3416661 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= 2278 NPrTT= 10766 LenC2= 2175 LenP2D= 7483. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 1.54D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 112 112 112 112 112 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -1039.18236614690 -1039.09202337235 0.090342774548 -1039.39386140358 -0.301838031231 -1039.38974679692 0.004114606660 -1039.41794323847 -0.028196441550 -1039.42211983274 -0.004176594261 -1039.42229962020 -0.000179787469 -1039.42233094861 -0.000031328409 -1039.42233141171 -0.000000463096 -1039.42233215057 -0.000000738857 -1039.42233216377 -0.000000013199 -1039.42233216711 -0.000000003341 -1039.42233216720 -0.000000000091 -1039.42233216722 -0.000000000018 -1039.42233217 14 1.027318509923e+03 -3.490148345820e+03 9.040007897177e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21740916. IVT= 58417 IEndB= 58417 NGot= 939524096 MDV= 918719219 LenX= 918719219 LenY= 918706009 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523859 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21715309. 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 7.40D-15 2.56D-09 XBig12= 3.86D+02 1.04D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 7.40D-15 2.56D-09 XBig12= 9.82D+01 2.06D+00. 36 vectors produced by pass 2 Test12= 7.40D-15 2.56D-09 XBig12= 1.96D+00 3.05D-01. 36 vectors produced by pass 3 Test12= 7.40D-15 2.56D-09 XBig12= 5.15D-03 1.18D-02. 35 vectors produced by pass 4 Test12= 7.40D-15 2.56D-09 XBig12= 2.63D-06 2.39D-04. 11 vectors produced by pass 5 Test12= 7.40D-15 2.56D-09 XBig12= 4.08D-10 2.74D-06. 2 vectors produced by pass 6 Test12= 7.40D-15 2.56D-09 XBig12= 3.95D-14 3.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.66D-15 Solved reduced A of dimension 192 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.798 -4.263 101.370 -0.008 -0.006 37.655 341.527 -4.989 237.443 -0.016 -0.015 53.106 (Enter /mnt/data/applications/G09/g09/l716.exe) PT267.100S 2017-07-14T22:52:06.000+02:00 -88.14257 -88.13663 -9.98680 -9.96535 -9.94361 -9.93556 -9.93319 -9.92841 -7.74318 -7.73751 -5.76580 -5.76095 -5.75994 -5.75487 -5.75347 -5.74838 -0.84567 -0.79871 -0.75781 -0.71271 -0.66199 -0.64559 -0.53178 -0.52070 -0.49905 -0.45333 -0.42185 -0.38978 -0.37844 -0.36351 -0.36061 -0.33383 -0.32650 -0.32395 -0.27570 -0.27254 -0.26433 -0.21481 -0.20467 -0.06819 -0.06403 -0.04449 -0.03235 -0.01263 0.00053 0.04034 0.04864 0.05340 0.05523 0.08780 0.11779 0.12794 0.14949 0.16849 0.20910 0.24056 0.26852 0.27422 0.28895 0.30717 0.31086 0.33521 0.34118 0.34808 0.35194 0.36923 0.38862 0.39913 0.40847 0.41007 0.43525 0.43539 0.45729 0.46268 0.47998 0.49131 0.51395 0.56561 0.56955 0.59118 0.60430 0.63043 0.64282 0.67916 0.71352 0.76909 0.82978 0.86789 0.91408 0.93958 0.95591 1.01738 1.07406 1.13702 1.27226 1.32561 5.07108 5.07378 5.07398 5.12252 5.20263 5.21216 7.24299 7.52672 7.76666 22.28201 22.44756 22.49209 22.61171 22.66790 22.71762 191.57936 191.80898 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br S S C C C C C C H H H 0.077214 0.388558 0.330166 0.722875 -0.893955 -0.148957 -0.244115 -0.514625 -0.511252 0.269938 0.257133 0.267021 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br S S C C C C C C 0.077214 0.388558 0.330166 0.722875 -0.893955 0.120981 0.013018 -0.514625 -0.244231 0.00000 -5.07684073e-01 6.13661317e-01 2.25241771e-04 1.77798316e+02 -4.26318772e+00 1.01370007e+02 -8.44369575e-03 -5.80304809e-03 3.76547294e+01 -8.1055 -5.4345 -0.0025 -0.0020 -0.0014 2.5309 88.2474 156.3318 195.5632 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 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 88.2473 156.3314 195.5631 241.4007 254.2788 325.2619 454.2338 470.5039 484.9779 558.1593 625.3847 637.5864 646.9874 722.9870 764.7860 838.7614 874.2456 882.7272 1016.4406 1039.3013 1101.8541 1165.3255 1253.2899 1404.6380 1415.0062 1516.7714 1527.3788 3180.4476 3193.6501 3240.0582 12.8858 12.9001 6.7439 9.6261 21.9151 13.9920 5.7742 3.8429 11.4430 5.7129 11.5105 2.0594 8.8224 1.6187 6.1974 1.3943 6.6222 1.3866 2.7066 11.8480 1.2413 1.2831 1.5479 6.5411 10.4276 7.8074 6.3046 1.0924 1.0959 1.1001 0.0591 0.1858 0.1520 0.3305 0.8349 0.8722 0.7019 0.5012 1.5857 1.0486 2.6524 0.4932 2.1758 0.4985 2.1357 0.5780 2.9821 0.6366 1.6476 7.5401 0.8879 1.0266 1.4325 7.6038 12.3013 10.5827 8.6657 6.5102 6.5857 6.8046 0.7393 0.2307 1.8171 0.1641 1.1500 2.0641 19.7936 3.2631 1.4258 1.6612 1.2458 48.2592 3.5802 38.7284 42.4842 28.4758 46.8453 12.8067 7.1225 12.3305 9.4133 27.4855 1.3198 0.5793 20.1623 2.1452 18.3678 3.8132 1.0512 0.7833 35 16 16 6 6 6 6 6 6 1 1 1 0.00 0.00 0.16 0.00 0.00 -0.31 0.00 0.00 0.27 0.00 0.00 -0.29 0.00 0.00 -0.21 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.30 0.00 0.00 0.26 0.00 0.00 -0.35 0.00 0.00 -0.10 0.00 0.00 0.49 0.05 0.19 0.00 -0.11 -0.31 0.00 -0.19 0.13 0.00 0.08 -0.19 0.00 -0.07 -0.16 0.00 0.07 -0.30 0.00 0.21 0.01 0.00 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0.101344 0.233354 7 0.112574e+01 0.051438 0.118440 8 0.111515e+01 0.047334 0.108990 9 0.110655e+01 0.043973 0.101252 10 0.107255e+01 0.030418 0.070041 0.100000e+01 0.000000 0.000000 0.126415e+09 8.101799 18.655082 0.142367e+07 6.153409 14.168747 000141178 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2904 1.5598 0.0006 2.0244 -67.7846 -69.6560 -80.2217 -2.8204 -0.0001 -0.0006 4.7695 2.8980 -7.6676 -2.8204 -0.0001 -0.0006 92.2408 16.2129 -0.0186 33.7870 13.6329 -0.0113 47.3597 -2.1200 -0.0020 0.0023 -2172.1377 -502.0019 -101.5601 -45.4790 0.1025 0.7232 0.0272 0.1033 0.0297 -487.2722 -463.6539 -118.3690 0.0004 0.0315 11.6437 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -1039.4223322 9.244E-9 1.5E-4 0.0689751 0.0770087 C01 [X(C6H3Br1S2)] -0.5560176 0.5702349 0.0002252 -0.6733574 -0.0617153 0.0001427 -0.0939713 -0.0383934 0.0000181 -0.0000167 0.000005 0.056913 -0.272519 -0.0549887 0.0000478 0.0246152 -0.1255271 0.000059 -0.0000427 0.0001345 0.2207921 -0.1657443 0.0243187 -0.0000015 -0.0173389 -0.1869751 0.0000579 0.0000676 0.0001275 0.1880737 -0.0573367 -0.0243158 0.0000271 0.0118514 -0.3176799 0.0000567 -0.0000141 0.0000416 0.0561718 0.4146242 -0.0345966 0.0000374 -0.0313233 0.0738313 -0.0000636 -0.0000105 -0.0000602 -0.3091409 -0.171856 0.1672032 0.0000115 -0.025511 -0.1713798 0.000042 0.0000735 -0.0000789 -0.0799251 0.1036166 -0.1902186 0.0000482 -0.1107869 -0.1019792 0.0000464 0. -0.0000245 -0.1267175 0.977358 0.1906612 -0.0003556 0.2679004 0.4207499 -0.0001291 0.000054 -0.0000695 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