Gaussian 09 GINC-KIMIK2073 CBGUSER 000099541 EM64L-G09RevD.01 28-Jun-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 341.7822999999999 0 1 AuxInfo=1/0/N:7,8,6,9,10,11,1,2,3,5,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.1/rA:13BrBrBrO1N2C3C3C3C3C3C3HH/rB:;;;s3;s5;s6;s6;s1s7;s2s8;s4s9s10;s7;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16466.inp" -scrdir="/scratch/" chk=000099541.chk nprocshared=4 mem=3GB #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 000099541 1 2 3 4 5 6 7 8 9 10 11 12 13 79 79 79 16 14 12 12 12 12 12 12 1 1 78.9183361 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 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 5 6 6 7 7 8 8 9 10 9 10 5 11 6 7 8 9 12 10 13 11 11 1.8701 1.8699 1.8511 1.2279 1.295 1.4795 1.4775 1.3368 1.0858 1.3368 1.0796 1.4892 1.4891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 5 7 6 6 9 6 6 10 1 1 7 2 2 8 4 4 9 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 7 8 8 9 12 12 10 13 13 7 11 11 8 11 11 9 10 10 114.4985 122.5711 120.2996 117.1293 121.8186 116.4993 121.6822 121.8998 124.2606 113.8396 121.2628 117.7693 120.9679 121.2705 117.7932 120.9363 121.3825 121.3693 117.2481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 8 8 5 5 7 7 6 6 12 12 6 6 13 13 1 1 7 7 2 2 8 8 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 9 12 9 12 10 13 10 13 1 11 1 11 2 11 2 11 4 10 4 10 4 9 4 9 179.9959 0.014 -179.9536 0.038 0.0289 -179.9795 179.9791 -0.0094 -0.0038 -179.9923 -179.9895 -0.0299 0.0193 179.9789 -179.9694 -0.0185 0.0202 179.9711 -0.0465 179.9679 179.9926 0.0069 -0.0153 179.9703 -179.9679 0.0178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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= 2278 NPrTT= 11070 LenC2= 2237 LenP2D= 8305. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 3.86D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00914 0.01003 0.01326 0.01662 0.01739 0.01991 0.01993 0.02271 0.02324 0.03080 0.14789 0.16093 0.17273 0.19614 0.19810 0.23295 0.23507 0.24276 0.24806 0.25000 0.25002 0.25090 0.32425 0.33132 0.34168 0.34685 0.35319 0.35898 0.44099 0.54330 0.59723 0.76933 0.90202 RFO step: Lambda=-4.99776190D-06 EMin= 9.14362167D-03 1 2 3 0.00173242 0.00000562 0.00000000 0.00000725 0.00000531 0.00000531 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 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 3.66119 3.65805 3.76160 2.38277 2.53750 2.78675 2.76575 2.58695 2.06570 2.58726 2.06635 2.82953 2.84391 2.03781 1.94882 2.25854 2.07583 2.10308 2.04348 2.13663 2.09706 2.06374 2.12238 2.10836 2.02991 2.14492 2.10654 2.02462 2.15203 2.14994 2.13979 1.99345 -3.14128 -0.00018 -3.14152 0.00019 0.00052 -3.14096 -3.14157 -0.00009 -0.00051 3.14097 -3.14141 0.00043 0.00006 -3.14128 3.14143 -0.00044 -0.00004 3.14127 0.00188 3.14055 -3.13996 -0.00128 -0.00187 -3.14057 3.13999 0.00129 -0.00014 -0.00019 -0.00007 -0.00021 -0.00031 -0.00014 0.00000 0.00006 0.00005 0.00021 0.00007 0.00006 0.00015 -0.00027 0.00024 -0.00031 0.00006 0.00004 -0.00007 0.00004 0.00003 0.00005 -0.00008 -0.00001 0.00006 -0.00005 0.00007 0.00010 -0.00016 -0.00006 -0.00003 0.00008 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00002 -0.00007 0.00005 -0.00006 0.00006 0.00007 -0.00005 0.00006 -0.00006 -0.00006 -0.00009 0.00017 -0.00005 0.00005 0.00005 -0.00005 -0.00004 -0.00003 -0.00007 -0.00005 -0.00008 -0.00004 -0.00023 0.00001 -0.00007 0.00006 -0.00006 0.00004 0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00005 0.00004 0.00001 0.00001 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00003 -0.00002 -0.00004 0.00002 -0.00003 0.00002 -0.00076 -0.00102 -0.00006 -0.00027 -0.00031 -0.00035 0.00010 0.00004 0.00011 0.00032 0.00011 0.00011 0.00041 -0.00032 0.00082 -0.00090 0.00008 0.00016 -0.00041 0.00025 0.00020 0.00038 -0.00058 -0.00002 0.00026 -0.00024 0.00021 0.00036 -0.00057 -0.00022 -0.00013 0.00038 -0.00127 0.00074 -0.00021 -0.00074 -0.00198 -0.00251 -0.00015 0.00035 0.00198 0.00249 -0.00077 -0.00187 -0.00022 -0.00131 0.00071 0.00186 0.00019 0.00133 -0.00795 0.00422 -0.00690 0.00527 0.00789 -0.00420 0.00680 -0.00530 -0.00082 -0.00111 0.00011 -0.00032 -0.00026 -0.00031 0.00005 0.00000 0.00008 0.00024 0.00006 0.00003 0.00037 -0.00055 0.00083 -0.00096 0.00013 0.00009 -0.00036 0.00027 0.00016 0.00039 -0.00054 -0.00004 0.00028 -0.00023 0.00016 0.00040 -0.00056 -0.00023 -0.00020 0.00040 -0.00127 0.00073 -0.00021 -0.00073 -0.00198 -0.00250 -0.00015 0.00035 0.00197 0.00248 -0.00076 -0.00186 -0.00021 -0.00131 0.00071 0.00185 0.00019 0.00133 -0.00792 0.00420 -0.00687 0.00525 0.00786 -0.00418 0.00677 -0.00527 3.66037 3.65694 3.76170 2.38244 2.53723 2.78644 2.76580 2.58695 2.06578 2.58750 2.06641 2.82956 2.84428 2.03725 1.94965 2.25758 2.07596 2.10318 2.04311 2.13690 2.09722 2.06413 2.12184 2.10832 2.03018 2.14468 2.10670 2.02501 2.15147 2.14971 2.13959 1.99385 3.14064 0.00055 3.14146 -0.00054 -0.00146 3.13973 3.14146 0.00026 0.00146 -3.13974 3.14101 -0.00143 -0.00016 3.14059 -3.14104 0.00141 0.00015 -3.14059 -0.00604 -3.13843 3.13636 0.00397 0.00598 3.13843 -3.13643 -0.00398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000105 0.009056 0.001732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.511900e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 6 7 7 8 8 9 10 9 10 5 11 6 7 8 9 12 10 13 11 11 1.9374 1.9358 1.9906 1.2609 1.3428 1.4747 1.4636 1.369 1.0931 1.3691 1.0935 1.4973 1.5049 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 3 5 5 7 6 6 9 6 6 10 1 1 7 2 2 8 4 4 9 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 7 8 8 9 12 12 10 13 13 7 11 11 8 11 11 9 10 10 116.7577 111.659 129.4049 118.9362 120.4977 117.0825 122.4197 120.1529 118.2438 121.6033 120.8003 116.3051 122.8946 120.6956 116.0021 123.3023 123.1824 122.6011 114.2163 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0002|-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 3 3 5 5 8 8 5 5 7 7 6 6 12 12 6 6 13 13 1 1 7 7 2 2 8 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 9 12 9 12 10 13 10 13 1 11 1 11 2 11 2 11 4 10 4 10 4 9 4 180.0181 -0.0105 180.0043 0.011 0.0296 180.0363 180.0012 -0.0053 -0.0292 -180.0357 180.0104 0.0248 0.0033 180.0177 -180.0092 -0.0253 -0.0024 -180.0185 0.1074 -180.0595 180.0936 -0.0733 -0.1074 180.0585 -180.0919 -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|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 341.7822999999999 AuxInfo=1/0/N:7,8,6,9,10,11,1,2,3,5,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.1/rA:13BrBrBrO1N2C3C3C3C3C3C3HH/rB:;;;s3;s5;s6;s6;s1s7;s2s8;s4s9s10;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 5.753856 0.000000 6.866709 5.222613 0.000000 3.060607 3.060715 6.377323 0.000000 5.239930 5.209712 1.851113 5.405912 0.000000 4.205560 4.204117 2.663067 4.111063 1.295048 0.000000 2.806973 4.732702 4.094730 3.570494 2.434943 1.479479 0.000000 4.732143 2.806933 2.837674 3.570043 2.406421 1.477492 2.522975 0.000000 1.870100 4.257704 5.108271 2.372731 3.641927 2.461989 1.336804 2.863623 0.000000 4.257598 1.869930 4.160986 2.372468 3.623058 2.461206 2.864332 1.336819 2.542753 0.000000 2.882717 2.882820 5.205962 1.227886 4.178046 2.883177 2.460381 2.459900 1.489195 1.489071 0.000000 2.955589 5.817199 4.496079 4.483567 2.663809 2.191176 1.085773 3.490852 2.119101 3.947920 3.462748 0.000000 5.808734 2.810973 2.411705 4.399756 2.747941 2.268145 3.535066 1.079603 3.941724 2.029599 3.402040 4.428967 0.000000 0.4406457 0.2422826 0.1563279 -9.99813 -9.96733 -9.95841 -1.01162 -0.93267 -0.84100 -0.82131 -0.78079 -0.74829 -0.71877 -0.65343 -0.59006 -0.56917 -0.50849 -0.48177 -0.45026 -0.43599 -0.43403 -0.42289 -0.39487 -0.39238 -0.37714 -0.34499 -0.32738 -0.31306 -0.29377 -0.28335 -0.27711 -0.25809 -0.25296 -0.25168 -0.24152 -0.17021 -0.10488 -0.08088 -0.06407 -0.05009 -0.03634 0.02476 0.02581 0.03483 0.03760 0.04433 0.04758 0.05607 0.06025 0.06095 0.07001 0.11022 0.13705 0.14881 0.16566 0.18704 0.21937 0.24705 0.25714 0.27711 0.29363 0.30752 0.31106 0.32164 0.33678 0.34635 0.35427 0.36574 0.37184 0.37593 0.37930 0.38529 0.39984 0.40861 0.41567 0.41796 0.43258 0.44686 0.45943 0.46877 0.47491 0.48479 0.49830 0.51953 0.52992 0.54160 0.57653 0.60593 0.67887 0.73094 0.74466 0.76733 0.77517 0.82701 0.83688 0.90166 0.97869 0.98908 0.99853 1.01907 1.21557 1.30213 1.34341 1.69950 6.45808 7.67181 8.56026 22.22957 22.47459 22.52870 22.55071 22.66987 22.72558 31.46123 41.53210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79323 -14.08258 -10.03197 -10.00842 -9.99844 -9.99813 -9.96733 -9.95841 -1.01162 -0.93267 -0.84100 -0.82131 -0.78079 -0.74829 -0.71877 -0.65343 -0.59006 -0.56917 -0.50849 -0.48177 -0.45026 -0.43599 -0.43403 -0.42289 -0.39487 -0.39238 -0.37714 -0.34499 -0.32738 -0.31306 -0.29377 -0.28335 -0.27711 -0.25809 -0.25296 -0.25168 -0.24152 -0.17021 -0.10488 -0.08088 -0.06407 -0.05009 -0.03634 0.02476 0.02581 0.03483 0.03760 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5PX 5PY 5PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S 1.21471 0.79975 1.10039 1.20858 1.35162 0.26749 0.35901 0.51815 0.01026 0.02317 0.01490 1.21481 0.79825 1.39071 0.92391 1.34758 0.49017 0.13973 0.51621 0.02579 0.01003 0.01380 1.22040 0.76681 1.12594 1.15860 1.35523 0.29684 0.30728 0.53257 0.00712 0.01866 0.01103 1.13252 0.85908 0.98164 0.85947 1.12313 1.32466 0.92637 0.21272 0.38562 0.32621 1.16021 0.82973 0.91481 0.95111 0.91595 1.01107 0.84945 0.09335 0.27143 0.31289 1.17440 0.81391 0.77948 0.31647 0.88868 0.91147 0.78254 -0.07827 0.03429 0.19144 1.17437 0.81396 0.75867 0.51609 0.89938 0.96249 0.76129 -0.03437 0.15838 0.18374 1.17434 0.81389 0.75825 0.48239 0.96213 0.91384 0.76144 0.12169 -0.03504 0.20884 1.17445 0.81389 0.74543 0.69934 0.88957 0.87251 0.81255 0.01673 0.05423 0.28664 1.17448 0.81380 0.74843 0.72028 0.96060 0.80742 0.79572 0.18650 -0.06358 0.27938 1.17450 0.81378 0.79252 0.29433 0.88675 0.91007 0.72469 0.05891 -0.19249 0.13574 0.50925 0.20540 0.50845 0.23870 1.9228 -0.0508 -0.0014 1.9235 -98.9745 -86.3365 -90.0092 -10.2387 0.0014 -0.0036 -7.2011 5.4369 1.7642 -10.2387 0.0014 -0.0036 -3.5719 21.7572 -0.0062 -13.2572 1.9811 -0.0171 -8.4587 9.1302 -0.0025 -0.0022 -2663.3036 -1590.5382 -111.7191 -18.2394 -0.0153 107.8929 -0.0330 -0.0381 0.0105 -719.3790 -466.5162 -313.2285 -0.0101 -0.0143 48.8422 0 0 0 0 0 0 0 0 0 0 0 0 0 341.7822999999999 AuxInfo=1/0/N:7,8,6,9,10,11,1,2,3,5,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.1/rA:13BrBrBrO1N2C3C3C3C3C3C3HH/rB:;;;s3;s5;s6;s6;s1s7;s2s8;s4s9s10;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 5.842515 0.000000 7.085200 5.795246 0.000000 3.121301 3.107700 6.826118 0.000000 5.208170 5.423438 1.990552 5.521879 0.000000 4.275703 4.260110 2.858693 4.191451 1.342785 0.000000 2.888558 4.801280 4.201925 3.667582 2.332268 1.474687 0.000000 4.815816 2.885731 3.233336 3.672731 2.537755 1.463574 2.530866 0.000000 1.937417 4.295454 5.327694 2.428678 3.604907 2.469376 1.368955 2.879347 0.000000 4.302043 1.935754 4.601691 2.428886 3.735877 2.455523 2.866786 1.369119 2.520991 0.000000 2.926888 2.926818 5.600537 1.260906 4.261763 2.930587 2.518425 2.530196 1.497325 1.504933 0.000000 3.038876 5.893256 4.473484 4.584057 2.483197 2.199417 1.093123 3.502296 2.161825 3.957993 3.523539 0.000000 5.908854 3.020638 2.776279 4.578165 2.834395 2.202812 3.512893 1.093465 3.971927 2.153881 3.529355 4.389052 0.000000 0.3907605 0.2274174 0.1437543 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= 115 115 115 115 115 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 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= 2278 NPrTT= 11070 LenC2= 2233 LenP2D= 8240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 5.57D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 115 115 115 115 115 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -399.214807767082 -398.569387961236 0.645419805846 -399.023789039430 -0.454401078195 -399.120722788771 -0.096933749341 -399.342709639004 -0.221986850233 -399.371416138320 -0.028706499316 -399.377376620768 -0.005960482448 -399.378324901761 -0.000948280992 -399.378552464480 -0.000227562719 -399.378571352170 -0.000018887690 -399.378575001613 -0.000003649443 -399.378575309662 -0.000000308049 -399.378575333830 -0.000000024168 -399.378575340641 -0.000000006811 -399.378575341155 -0.000000000514 -399.378575341221 -0.000000000066 -399.378575341222 -0.000000000002 -399.378575341 17 3.718106226384e+02 -1.870121610440e+03 6.218830686115e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24830431. IVT= 61047 IEndB= 61047 NGot= 402653184 MDV= 378762982 LenX= 378762982 LenY= 378748852 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.56488220e-01 -2.00007922e-02 -5.68132281e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 8 7 6 6 6 6 6 6 1 1 -0.021304263 0.013575921 0.000010467 -0.006795490 -0.025797266 -0.000009145 0.057004678 -0.019856871 0.000007738 -0.048876675 -0.019567155 0.000008391 0.005372063 0.057713751 0.000004453 -0.044055604 -0.041892458 -0.000007225 0.045443285 0.015149430 0.000010702 -0.002473137 0.003862020 -0.000018468 -0.000261083 -0.020927989 -0.000054112 -0.018762760 0.019975098 0.000030933 0.019849765 0.008305374 0.000014747 0.002532048 0.005861059 0.000003777 0.012327174 0.003599088 -0.000002259 0.057713751 0.022068944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -399.407982399871 -399.408043040373 -0.000060640502 -399.407950458687 0.000092581686 -399.408063355375 -0.000112896688 -399.408097356113 -0.000034000738 -399.408098570655 -0.000001214542 -399.408098680116 -0.000000109460 -399.408098705922 -0.000000025806 -399.408098706806 -0.000000000885 -399.408098706936 -0.000000000130 -399.408098706952 -0.000000000015 -399.408098706949 0.000000000003 -399.408098707 12 3.710526570148e+02 -1.846879416530e+03 6.107092314120e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24830431. IVT= 61047 IEndB= 61047 NGot= 402653184 MDV= 378762982 LenX= 378762982 LenY= 378748852 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800593 -14.100846 -10.041880 -10.017128 -10.015144 -10.008561 -9.976583 -9.976153 -0.996382 -0.904599 -0.830541 -0.807012 -0.772317 -0.745485 -0.718875 -0.662096 -0.593190 -0.567958 -0.504302 -0.481423 -0.444444 -0.432215 -0.428221 -0.414477 -0.394482 -0.385729 -0.373277 -0.338212 -0.320105 -0.317266 -0.291647 -0.283130 -0.276881 -0.263382 -0.261834 -0.253960 -0.249753 -0.182459 -0.136129 -0.092439 -0.085770 -0.062267 -0.055013 0.024399 0.025445 0.033894 0.037509 0.045775 0.047501 0.047883 0.054570 0.055003 0.067003 0.109036 0.118101 0.133728 0.146718 0.176447 0.200451 0.250072 0.253384 0.259094 0.279473 0.298821 0.309824 0.314350 0.315610 0.336267 0.348235 0.357260 0.363524 0.371858 0.377944 0.387569 0.392462 0.414202 0.417297 0.420126 0.435327 0.445003 0.446084 0.460992 0.466304 0.467217 0.477381 0.496680 0.527007 0.530455 0.554079 0.580379 0.647729 0.702029 0.740523 0.756873 0.774488 0.819078 0.849317 0.891182 0.964105 0.974502 0.989414 1.000340 1.210803 1.283166 1.331041 1.688481 5.858112 7.089703 8.206084 22.214179 22.469510 22.498753 22.536656 22.639139 22.690289 31.427178 41.520777 29.116304 22.048101 15.955509 15.954339 15.956102 15.956223 15.953322 15.953781 2.616898 1.763773 1.363031 0.928130 0.755667 0.955575 1.342222 1.798883 1.409203 1.551931 1.320636 1.407990 1.437983 1.147724 1.114643 1.424848 2.064163 1.370207 1.306010 0.914373 1.298515 1.207013 0.777045 0.770082 0.803591 1.302722 1.016913 1.150933 2.311943 1.823489 1.714638 1.459900 1.508700 1.969515 1.446606 0.538309 0.318558 0.314556 0.339286 0.282861 1.555768 0.233628 0.383742 0.265292 0.279546 1.441065 1.735821 1.558215 1.521762 0.976888 1.376841 1.386939 1.262820 2.097756 2.398260 1.361004 1.354643 2.015220 1.376605 1.652297 1.556358 2.221439 1.377796 1.466556 1.468070 1.571736 1.570924 1.208966 1.119347 1.791593 1.988503 1.076609 1.855645 1.037185 1.316387 2.620618 1.525348 2.165429 1.877097 1.959744 2.840964 1.866856 2.059520 2.486392 2.619941 1.864885 2.395162 2.429999 2.407134 2.794063 3.059828 2.927130 2.919046 3.033785 2.690961 3.189267 3.651816 5.210632 2.947542 3.287183 3.560389 57.401035 57.385475 57.412623 57.379196 57.393929 57.381929 80.060413 105.841716 3.710526570148D+02 PT402.200S 2017-06-28T05:29:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br Br O N C C C C C C H H 0.131989 0.129024 0.199530 -0.131417 -0.309993 0.185591 -0.193997 -0.161768 -0.365320 -0.423029 0.401195 0.285352 0.252845 0.00000 -10.00856 -9.97658 -9.97615 -0.99638 -0.90460 -0.83054 -0.80701 -0.77232 -0.74549 -0.71888 -0.66210 -0.59319 -0.56796 -0.50430 -0.48142 -0.44444 -0.43221 -0.42822 -0.41448 -0.39448 -0.38573 -0.37328 -0.33821 -0.32011 -0.31727 -0.29165 -0.28313 -0.27688 -0.26338 -0.26183 -0.25396 -0.24975 -0.18246 -0.13613 -0.09244 -0.08577 -0.06227 -0.05501 0.02440 0.02545 0.03389 0.03751 0.04578 0.04750 0.04788 0.05457 0.05500 0.06700 0.10904 0.11810 0.13373 0.14672 0.17645 0.20045 0.25007 0.25338 0.25909 0.27947 0.29882 0.30982 0.31435 0.31561 0.33627 0.34823 0.35726 0.36352 0.37186 0.37794 0.38757 0.39246 0.41420 0.41730 0.42013 0.43533 0.44500 0.44608 0.46099 0.46630 0.46722 0.47738 0.49668 0.52701 0.53045 0.55408 0.58038 0.64773 0.70203 0.74052 0.75687 0.77449 0.81908 0.84932 0.89118 0.96411 0.97450 0.98941 1.00034 1.21080 1.28317 1.33104 1.68848 5.85811 7.08970 8.20608 22.21418 22.46951 22.49875 22.53666 22.63914 22.69029 31.42718 41.52078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80059 -14.10085 -10.04188 -10.01713 -10.01514 -10.00856 -9.97658 -9.97615 -0.99638 -0.90460 -0.83054 -0.80701 -0.77232 -0.74549 -0.71888 -0.66210 -0.59319 -0.56796 -0.50430 -0.48142 -0.44444 -0.43221 -0.42822 -0.41448 -0.39448 -0.38573 -0.37328 -0.33821 -0.32011 -0.31727 -0.29165 -0.28313 -0.27688 -0.26338 -0.26183 -0.25396 -0.24975 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-0.53224 -0.59575 -0.59638 -0.79567 -0.11089 0.19299 -0.09958 0.02460 0.00409 0.11353 -0.04642 -0.05752 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S 1.21663 0.79013 1.10452 1.18834 1.35148 0.29295 0.36301 0.53063 0.01054 0.02159 0.01579 1.21707 0.79082 1.38478 0.91519 1.34428 0.49878 0.15597 0.52475 0.02310 0.00952 0.01426 1.22241 0.76534 1.00876 1.25109 1.34761 0.27080 0.42928 0.54745 0.00822 0.01708 0.01589 1.13260 0.85902 0.98588 0.87401 1.09265 1.32251 0.92821 0.21900 0.39201 0.33119 1.16053 0.82946 0.93932 0.98031 0.83387 0.98411 0.84018 0.11823 0.29750 0.31105 1.17447 0.81393 0.78359 0.34530 0.87335 0.91952 0.76604 -0.05441 0.00664 0.20827 1.17442 0.81397 0.76098 0.54095 0.88939 0.95841 0.75196 -0.00342 0.15053 0.19122 1.17437 0.81399 0.75784 0.50724 0.94971 0.90090 0.76614 0.06686 0.01628 0.19932 1.17456 0.81391 0.74566 0.72182 0.86882 0.84487 0.80415 0.05055 0.02324 0.28261 1.17461 0.81384 0.75157 0.72805 0.94067 0.78152 0.78151 0.08661 -0.01640 0.27581 1.17455 0.81385 0.79037 0.31358 0.87447 0.89896 0.72112 0.04975 -0.15924 0.14907 0.50383 0.20375 0.50338 0.21716 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br Br O N C C C C C C H H 0.114404 0.121476 0.116063 -0.137077 -0.294557 0.163304 -0.228425 -0.152646 -0.330173 -0.317778 0.373522 0.292427 0.279460 0.00000 8.28683862e-01 -4.47707679e-02 4.25073464e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1063 -0.1138 0.0011 2.1094 -99.8179 -86.9680 -90.8852 -9.0827 -0.0044 -0.0013 -7.2609 5.5890 1.6718 -9.0827 -0.0044 -0.0013 2.7790 12.3471 0.0306 -16.2076 0.4003 0.0101 -9.6573 6.1398 -0.0008 0.0060 -2889.0495 -1664.3862 -113.9352 -82.3736 -0.0486 49.7614 -0.0046 -0.0251 -0.0155 -781.4348 -513.7952 -328.5273 -0.0160 0.0032 25.8845 0 -399.4080987 6.944E-9 1.764E-4 -5.398296,4.155319,1.2429769,-6.752797,-0.0032487,-0.0009567 C01 [X(C6H2Br3N1O1)] 0.8286839 -0.0447708 0.0004251 @ 0.000128805 -0.000062641 -0.000001142 0.000030608 0.000188683 -0.000001755 -0.000097316 -0.000037033 0.000004950 0.000187279 0.000094647 0.000133950 -0.000115229 -0.000233427 0.000000028 0.000046354 0.000438725 -0.000019345 0.000038667 -0.000197737 0.000010228 0.000269639 0.000247420 0.000005193 -0.000248472 0.000152840 0.000126948 -0.000162206 -0.000567905 0.000128986 -0.000158222 0.000037127 -0.000371952 0.000072106 0.000032725 -0.000007386 0.000007986 -0.000093424 -0.000008703 341.7822999999999 AuxInfo=1/0/N:7,8,6,9,10,11,1,2,3,5,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.1/rA:13BrBrBrO1N2C3C3C3C3C3C3HH/rB:;;;s3;s5;s6;s6;s1s7;s2s8;s4s9s10;s7;s8;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000099541 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H2Br3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.7822999999999 0 1 AuxInfo=1/0/N:7,8,6,9,10,11,1,2,3,5,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.1/rA:13BrBrBrO1N2C3C3C3C3C3C3HH/rB:;;;s3;s5;s6;s6;s1s7;s2s8;s4s9s10;s7;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16816.inp" -scrdir="/scratch/" chk=000099541-Freq.chk nprocshared=4 mem=3GB #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 000099541 1 2 3 4 5 6 7 8 9 10 11 12 13 79 79 79 16 14 12 12 12 12 12 12 1 1 78.9183361 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 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| 0.000626 0.000195 0.007109 0.001688 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.366708e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 465.7094110158 117 257 117 37 37 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 0 341.7822999999999 AuxInfo=1/0/N:7,8,6,9,10,11,1,2,3,5,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.1/rA:13BrBrBrO1N2C3C3C3C3C3C3HH/rB:;;;s3;s5;s6;s6;s1s7;s2s8;s4s9s10;s7;s8;/rC:;;;;;;;;;;;;; 0.000000 5.842514 0.000000 7.085200 5.795246 0.000000 3.121302 3.107700 6.826118 0.000000 5.208171 5.423437 1.990551 5.521880 0.000000 4.275703 4.260109 2.858693 4.191451 1.342785 0.000000 2.888557 4.801279 4.201926 3.667582 2.332268 1.474687 0.000000 4.815817 2.885730 3.233336 3.672731 2.537756 1.463574 2.530866 0.000000 1.937417 4.295454 5.327695 2.428679 3.604908 2.469377 1.368955 2.879348 0.000000 4.302043 1.935754 4.601692 2.428886 3.735877 2.455523 2.866786 1.369119 2.520991 0.000000 2.926889 2.926818 5.600538 1.260906 4.261764 2.930587 2.518425 2.530196 1.497326 1.504932 0.000000 3.038876 5.893255 4.473485 4.584057 2.483197 2.199418 1.093124 3.502296 2.161825 3.957993 3.523539 0.000000 5.908853 3.020638 2.776278 4.578165 2.834395 2.202811 3.512892 1.093465 3.971928 2.153881 3.529355 4.389052 0.000000 C6H2Br3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 341.7822999999999 AuxInfo=1/0/N:7,8,6,9,10,11,1,2,3,5,4/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.1/rA:13BrBrBrO1N2C3C3C3C3C3C3HH/rB:;;;s3;s5;s6;s6;s1s7;s2s8;s4s9s10;s7;s8;/rC:;;;;;;;;;;;;; 0.3907606 0.2274174 0.1437543 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= 11070 LenC2= 2233 LenP2D= 8240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 5.57D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 115 115 115 115 115 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 1 1 -399.258760216276 -398.463406846391 0.795353369884 -399.088104245932 -0.624697399540 -399.092120115767 -0.004015869835 -399.390026620472 -0.297906504705 -399.400209430673 -0.010182810202 -399.406951356152 -0.006741925479 -399.407903978313 -0.000952622161 -399.408092496433 -0.000188518120 -399.408102764335 -0.000010267902 -399.408106412207 -0.000003647872 -399.408106686538 -0.000000274331 -399.408106718837 -0.000000032299 -399.408106729409 -0.000000010571 -399.408106730079 -0.000000000671 -399.408106730201 -0.000000000121 -399.408106730208 -0.000000000008 -399.408106730 17 3.710527007354e+02 -1.846879647701e+03 6.107094292197e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24830615. IVT= 61231 IEndB= 61231 NGot= 402653184 MDV= 378762798 LenX= 378762798 LenY= 378748668 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= 6903 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= 402652933 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24811676. 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= 6903 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. 39 vectors produced by pass 0 Test12= 7.05D-15 2.38D-09 XBig12= 1.65D+03 3.28D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 7.05D-15 2.38D-09 XBig12= 6.03D+02 4.96D+00. 39 vectors produced by pass 2 Test12= 7.05D-15 2.38D-09 XBig12= 5.43D+00 5.71D-01. 39 vectors produced by pass 3 Test12= 7.05D-15 2.38D-09 XBig12= 1.62D-02 2.08D-02. 39 vectors produced by pass 4 Test12= 7.05D-15 2.38D-09 XBig12= 8.73D-06 4.08D-04. 14 vectors produced by pass 5 Test12= 7.05D-15 2.38D-09 XBig12= 1.26D-09 4.20D-06. 2 vectors produced by pass 6 Test12= 7.05D-15 2.38D-09 XBig12= 2.62D-13 6.35D-08. 1 vectors produced by pass 7 Test12= 7.05D-15 2.38D-09 XBig12= 6.44D-16 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 212 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.861 20.210 153.170 -0.002 -0.004 37.755 688.231 189.690 370.321 -0.035 -0.034 53.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT373.700S 2017-06-28T05:31:23.000+02:00 -18.80059 -14.10084 -10.04187 -10.01712 -10.01514 -10.00856 -9.97658 -9.97615 -0.99638 -0.90460 -0.83054 -0.80701 -0.77232 -0.74549 -0.71887 -0.66209 -0.59319 -0.56796 -0.50430 -0.48142 -0.44444 -0.43221 -0.42822 -0.41447 -0.39448 -0.38573 -0.37327 -0.33821 -0.32010 -0.31727 -0.29164 -0.28312 -0.27689 -0.26338 -0.26183 -0.25396 -0.24975 -0.18246 -0.13613 -0.09243 -0.08577 -0.06226 -0.05501 0.02440 0.02544 0.03392 0.03752 0.04579 0.04751 0.04787 0.05457 0.05499 0.06700 0.10903 0.11811 0.13373 0.14672 0.17643 0.20047 0.25007 0.25348 0.25910 0.27945 0.29885 0.30979 0.31434 0.31565 0.33624 0.34820 0.35726 0.36351 0.37185 0.37792 0.38751 0.39242 0.41411 0.41731 0.42014 0.43533 0.44499 0.44605 0.46101 0.46630 0.46722 0.47734 0.49663 0.52701 0.53045 0.55408 0.58034 0.64773 0.70202 0.74053 0.75687 0.77450 0.81907 0.84932 0.89119 0.96406 0.97451 0.98936 1.00031 1.21080 1.28321 1.33105 1.68848 5.85812 7.08976 8.20614 22.21418 22.46952 22.49875 22.53666 22.63915 22.69030 31.42718 41.52078 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br Br O N C C C C C C H H 0.114435 0.121473 0.116124 -0.137063 -0.294542 0.163288 -0.228338 -0.152658 -0.330285 -0.317724 0.373451 0.292391 0.279449 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br Br O N C C C C C C 0.114435 0.121473 0.116124 -0.137063 -0.294542 0.163288 0.064052 0.126791 -0.330285 -0.317724 0.373451 0.00000 -8.21544457e-01 -1.19282246e-01 4.24513654e-04 2.41861065e+02 2.02100689e+01 1.53170036e+02 -1.82412141e-03 -3.84026290e-03 3.77551680e+01 -4.3680 -1.1380 -0.0005 -0.0004 0.0003 3.6363 54.9759 65.8978 84.1410 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 54.9681 65.8896 84.1403 118.0989 151.6121 181.4352 243.2959 253.9847 265.2519 323.1255 337.5927 446.1925 498.7229 537.3583 606.3585 653.9517 700.6217 770.1857 797.0603 871.7056 882.2054 901.7499 980.4156 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