Gaussian 09 GINC-KIMIK2077 CBGUSER 000075831 EM64L-G09RevD.01 9-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 195.9776999999999 0 1 AuxInfo=1/0/N:10,8,7,6,9,5,4,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:15BrOOC3C3CC3C3C3C3HHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31610.inp" -scrdir="/scratch/" chk=000075831.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 000075831 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 16 16 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 9 4 6 5 6 5 7 8 11 12 9 13 10 14 10 15 1.8913 1.3608 1.4424 1.3607 1.4423 1.3763 1.3797 1.3798 1.0962 1.096 1.397 1.085 1.397 1.084 1.406 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 4 5 2 2 5 3 3 4 2 2 2 3 3 11 4 4 9 5 5 10 1 1 7 8 8 9 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 6 5 7 7 4 8 8 3 11 12 11 12 12 9 13 13 10 14 14 7 10 10 9 15 15 101.0016 101.0246 112.3367 125.9202 121.7431 112.3097 125.9403 121.75 113.3275 108.6761 108.6705 108.6714 108.6775 108.7297 117.653 120.6154 121.7316 117.6511 121.5112 120.8376 119.7302 119.6648 120.605 120.5978 118.8621 120.5401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 6 6 4 4 4 6 6 5 5 5 2 2 7 7 2 2 5 5 3 3 4 4 4 4 13 13 5 5 14 14 1 1 7 7 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 4 4 6 6 6 5 5 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 7 3 11 12 4 8 2 11 12 3 8 3 8 9 13 9 13 10 14 10 14 1 10 1 10 9 15 9 15 8 15 8 15 -0.0471 -179.9909 0.0695 -120.8467 120.9893 0.0322 179.9928 -0.064 120.8548 -120.9799 0.0103 -179.9522 179.9568 -0.0057 179.9303 -0.0404 -0.0086 -179.9793 -179.9379 0.0328 0.0192 179.9899 -179.9542 0.0088 0.0161 179.9791 -0.0187 179.9808 -179.9895 0.01 179.968 -0.0315 0.0049 -179.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 86 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2415 NPrTT= 12300 LenC2= 2364 LenP2D= 8886. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 5.44D-04 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01330 0.02055 0.02086 0.02088 0.02183 0.02234 0.02242 0.02250 0.02333 0.02343 0.07526 0.08732 0.11649 0.11906 0.15726 0.16001 0.16047 0.17309 0.21688 0.22516 0.24578 0.24945 0.25005 0.28783 0.34112 0.34133 0.35112 0.35433 0.35612 0.36811 0.38410 0.41507 0.43071 0.44926 0.47649 0.48508 0.49349 0.49775 0.53780 RFO step: Lambda=-2.20456386D-06. 1 2 0.00050897 0.00000025 0.00000038 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3.71125 2.67246 2.81370 2.67542 2.81113 2.66980 2.63988 2.63841 2.08569 2.08564 2.68354 2.06292 2.69046 2.06446 2.66472 2.06542 1.84310 1.84339 1.92949 2.21840 2.13530 1.92806 2.22957 2.12555 1.88074 1.90121 1.90121 1.90291 1.90290 1.97273 2.01877 2.12784 2.13658 2.04573 2.12319 2.11427 2.06188 2.07624 2.14506 2.09597 2.08982 2.09740 -0.00074 3.14102 0.00119 -2.06091 2.06328 0.00076 -3.14103 -0.00120 2.05981 -2.06220 -0.00001 -3.14142 3.14142 0.00001 3.14142 -0.00017 0.00001 -3.14157 -3.14139 0.00017 -0.00002 3.14155 3.14154 -0.00003 -0.00005 3.14156 0.00000 -3.14157 -3.14157 0.00005 -3.14155 0.00002 0.00002 -3.14159 0.00017 -0.00007 0.00040 0.00000 0.00030 -0.00060 0.00007 -0.00018 -0.00018 -0.00019 0.00007 -0.00011 0.00024 -0.00004 -0.00009 -0.00010 -0.00003 -0.00001 0.00016 -0.00012 -0.00004 0.00014 -0.00028 0.00014 -0.00026 0.00004 0.00004 0.00008 0.00008 0.00001 0.00005 0.00007 -0.00011 0.00007 -0.00002 -0.00005 -0.00014 0.00015 -0.00002 -0.00020 -0.00001 0.00021 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00072 0.00039 0.00061 0.00043 0.00053 -0.00007 -0.00017 -0.00033 -0.00030 -0.00030 0.00004 -0.00021 0.00029 -0.00009 -0.00073 -0.00010 -0.00016 -0.00016 0.00014 -0.00028 0.00014 0.00016 -0.00028 0.00012 0.00002 -0.00038 -0.00037 -0.00039 -0.00039 0.00145 -0.00058 0.00050 0.00008 -0.00004 0.00005 -0.00001 -0.00057 -0.00020 0.00076 -0.00040 0.00030 0.00010 0.00000 -0.00002 0.00000 0.00066 -0.00065 0.00000 0.00001 0.00000 -0.00065 0.00064 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00065 -0.00039 0.00089 -0.00027 0.00069 -0.00123 0.00024 -0.00018 -0.00034 -0.00035 0.00023 -0.00015 0.00044 -0.00002 0.00038 -0.00023 -0.00010 -0.00002 0.00042 -0.00007 -0.00035 0.00029 -0.00074 0.00045 -0.00058 0.00008 0.00006 0.00045 0.00044 -0.00047 0.00043 0.00026 -0.00069 0.00021 -0.00002 -0.00019 -0.00039 0.00065 -0.00027 -0.00047 -0.00055 0.00102 -0.00003 -0.00001 0.00004 -0.00022 0.00027 0.00002 0.00002 -0.00004 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00005 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00136 0.00000 0.00150 0.00015 0.00122 -0.00130 0.00007 -0.00051 -0.00064 -0.00065 0.00028 -0.00036 0.00073 -0.00011 -0.00035 -0.00033 -0.00026 -0.00018 0.00056 -0.00035 -0.00021 0.00044 -0.00102 0.00058 -0.00056 -0.00030 -0.00031 0.00006 0.00005 0.00098 -0.00015 0.00076 -0.00061 0.00017 0.00004 -0.00020 -0.00095 0.00046 0.00050 -0.00087 -0.00025 0.00112 -0.00003 -0.00003 0.00004 0.00044 -0.00038 0.00002 0.00003 -0.00004 -0.00067 0.00061 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 3.71261 2.67246 2.81520 2.67558 2.81234 2.66850 2.63995 2.63790 2.08505 2.08499 2.68382 2.06255 2.69119 2.06434 2.66437 2.06510 1.84284 1.84321 1.93005 2.21805 2.13509 1.92850 2.22856 2.12613 1.88018 1.90091 1.90090 1.90297 1.90296 1.97371 2.01861 2.12860 2.13598 2.04589 2.12322 2.11407 2.06093 2.07669 2.14556 2.09509 2.08957 2.09853 -0.00077 3.14099 0.00123 -2.06046 2.06291 0.00078 -3.14100 -0.00123 2.05913 -2.06159 -0.00001 -3.14142 3.14142 0.00001 3.14143 -0.00016 0.00003 -3.14156 -3.14143 0.00017 -0.00004 3.14155 3.14154 -0.00003 -0.00005 3.14156 0.00004 -3.14156 -3.14155 0.00004 -3.14158 0.00002 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000596 0.000128 0.002568 0.000509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.077401e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 9 4 6 5 6 5 7 8 11 12 9 13 10 14 10 15 1.9639 1.4142 1.4889 1.4158 1.4876 1.4128 1.397 1.3962 1.1037 1.1037 1.4201 1.0916 1.4237 1.0925 1.4101 1.093 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 A20 A21 A22 A23 A24 A25 A26 4 5 2 2 5 3 3 4 2 2 2 3 3 11 4 4 9 5 5 10 1 1 7 8 8 9 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 6 5 7 7 4 8 8 3 11 12 11 12 12 9 13 13 10 14 14 7 10 10 9 15 15 105.6019 105.6184 110.5516 127.1049 122.3435 110.4697 127.7452 121.7851 107.7583 108.931 108.9314 109.0286 109.0284 113.0293 115.6667 121.916 122.4173 117.2114 121.6496 121.139 118.1372 118.9597 122.9031 120.0901 119.7377 120.1722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 6 6 4 4 4 6 6 5 5 5 2 2 7 7 2 2 5 5 3 3 4 4 4 4 13 13 5 5 14 14 1 1 7 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 4 4 6 6 6 5 5 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 7 3 11 12 4 8 2 11 12 3 8 3 8 9 13 9 13 10 14 10 14 1 10 1 10 9 15 9 15 8 15 8 -0.0425 179.9673 0.0681 -118.0813 118.2175 0.0435 -179.9677 -0.0685 118.0182 -118.1554 -0.0007 -179.9902 179.9901 0.0006 179.9899 -0.0097 0.0007 -179.9989 -179.9886 0.0099 -0.001 179.9975 179.9972 -0.0017 -0.0031 179.9979 0.0 -179.9988 -179.9985 0.0027 -179.9975 0.0013 0.0014 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.9776999999999 AuxInfo=1/0/N:10,8,7,6,9,5,4,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:15BrOOC3C3CC3C3C3C3HHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;; 0.000000 5.295668 0.000000 5.995302 2.409987 0.000000 4.130100 1.360820 2.273208 0.000000 4.644227 2.273648 1.360722 1.376264 0.000000 6.287853 1.442374 1.442251 2.163660 2.163846 0.000000 2.854700 2.441000 3.573971 1.379733 2.407448 3.521041 0.000000 4.173759 3.574484 2.441233 2.407630 1.379849 3.521366 2.828253 0.000000 1.891316 3.669048 4.104756 2.375807 2.752990 4.482568 1.397008 2.434670 0.000000 2.861100 4.105094 3.669093 2.753184 2.375835 4.482739 2.434805 1.396954 1.405953 0.000000 6.963454 2.072356 2.072190 2.915562 2.915725 1.096184 4.208876 4.209162 5.190930 5.191094 0.000000 6.963777 2.072163 2.072145 2.916399 2.916544 1.096022 4.209633 4.209941 5.191616 5.191772 1.781700 0.000000 2.993345 2.735791 4.419026 2.146044 3.388723 4.062540 1.084956 3.913058 2.173268 3.427819 4.668443 4.669003 0.000000 5.023944 4.428205 2.750810 3.393951 2.154655 4.075844 3.912229 1.083983 3.420982 2.163088 4.682325 4.682954 4.997001 0.000000 2.979651 5.191515 4.571562 3.840654 3.360687 5.508919 3.420983 2.144919 2.170976 1.087474 6.196522 6.197112 4.331696 2.477633 0.000000 3.2070196 0.4553840 0.3997707 -9.96057 -9.92317 -9.92131 -9.91947 -1.08266 -0.99474 -0.82024 -0.76885 -0.70974 -0.69436 -0.63133 -0.59149 -0.58031 -0.48837 -0.48740 -0.48611 -0.45838 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92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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 -18.82805 -18.82657 -10.02096 -9.97798 -9.97485 -9.96057 -9.92317 -9.92131 -9.91947 -1.08266 -0.99474 -0.82024 -0.76885 -0.70974 -0.69436 -0.63133 -0.59149 -0.58031 -0.48837 -0.48740 -0.48611 -0.45838 -0.41338 -0.40509 -0.38662 -0.37735 -0.35350 -0.34911 -0.34592 -0.32841 -0.31718 -0.25912 -0.25812 -0.22989 -0.18918 -0.04729 -0.03621 -0.03122 0.04139 0.04331 0.05096 0.05561 0.06262 0.08221 0.10525 0.11271 0.13834 0.14378 0.16898 0.17482 0.18953 0.20935 0.22190 0.23010 0.23878 0.25572 0.28653 0.29486 0.29577 0.32441 0.33053 0.35051 0.36499 0.36781 0.37790 0.38900 0.40154 0.40528 0.41613 0.42766 0.42940 0.43461 0.45833 0.46187 0.48579 0.53863 0.57287 0.61087 0.63085 0.63709 0.69528 0.74141 0.74320 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0.00798 0.01370 0.00203 -0.00119 -0.00182 -0.01609 -0.00112 0.00143 0.00028 0.00076 0.00120 -0.00066 -0.00064 0.00303 -0.00045 0.00156 0.00147 -0.01011 0.00418 -0.00086 -0.01243 -0.00941 -0.00342 0.00664 0.00205 0.00567 -0.02474 -0.04343 0.00027 0.03004 0.02337 -0.03710 0.08744 0.00021 0.13128 -0.11984 0.00116 0.07125 0.00006 -0.00013 0.02731 0.00005 -0.00007 -0.00028 0.00051 -0.16101 -0.24152 0.18273 0.00007 -0.12019 0.15973 0.12836 -0.00024 -0.38038 0.64784 -0.15254 -0.00064 0.00055 0.94287 0.21064 -0.00007 -0.95898 -0.33464 0.61967 -0.60376 -0.86491 -0.00561 0.00119 -0.01766 -1.94672 0.37746 -0.00166 1.85563 0.13933 0.00705 -1.29042 0.32557 -0.62499 0.93778 0.00039 -0.32065 -0.00343 0.00295 -1.91786 -1.26435 -0.13509 1.87390 -2.44426 -0.03934 1.55238 0.02412 0.46740 -0.00403 -0.44737 -0.14920 -0.15306 0.25947 -1.72497 0.01512 0.23356 1.24588 -0.00042 0.60915 -2.24711 -2.78100 -0.73169 -3.09197 -0.21698 -0.50613 -0.88277 -0.06861 -0.11025 -0.11380 -0.05295 -0.01524 0.02114 0.06630 -0.04002 -0.06153 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|14 H 1S|2S|15 H 1S|2S 1.21216 0.79420 0.97158 1.34335 1.36071 0.18632 0.49974 0.54863 0.00953 0.02712 0.02000 1.13234 0.85926 0.95478 0.89183 0.97645 1.12896 1.33951 0.14322 0.33183 0.45613 1.13234 0.85927 0.95454 0.89169 1.02915 1.07649 1.33988 0.20921 0.26335 0.45669 1.17425 0.81394 0.77753 0.23340 0.88144 0.87548 0.86916 -0.06815 0.02975 0.20074 1.17425 0.81394 0.77650 0.24641 0.79366 0.96207 0.87091 -0.04334 0.03236 0.19989 1.17445 0.81399 0.77313 0.60150 0.84748 0.66916 1.04228 0.05600 0.05630 0.22317 1.17426 0.81409 0.74722 0.51452 0.89700 0.95635 0.81338 -0.04139 0.18617 0.22024 1.17428 0.81413 0.74919 0.51380 0.91218 0.94700 0.79921 0.00815 0.16858 0.24084 1.17441 0.81406 0.74325 0.65329 0.79737 0.93447 0.84340 -0.07068 0.06284 0.28257 1.17434 0.81413 0.75267 0.50179 0.93075 0.91396 0.78820 0.04493 0.00500 0.22602 0.51942 0.24067 0.51947 0.24051 0.51179 0.21383 0.51426 0.22361 0.51547 0.23315 2.0368 0.4750 -0.0002 2.0914 -64.2017 -64.7541 -68.3095 -3.3513 -0.0033 0.0012 1.5534 1.0010 -2.5544 -3.3513 -0.0033 0.0012 129.6837 29.8941 -0.0233 19.6735 -1.6428 0.0019 40.6688 4.0333 -0.0080 -0.0037 -1922.7113 -440.2494 -83.6113 -89.8449 0.0482 -52.9207 0.0282 0.0983 0.0111 -426.6575 -355.6497 -100.1258 -0.0188 0.0230 -22.0759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.9776999999999 AuxInfo=1/0/N:10,8,7,6,9,5,4,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:15BrOOC3C3CC3C3C3C3HHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;; 0.000000 5.432782 0.000000 6.132896 2.404370 0.000000 4.201884 1.414207 2.323661 0.000000 4.733056 2.323524 1.415773 1.412796 0.000000 6.510458 1.488948 1.487585 2.312921 2.313301 0.000000 2.916148 2.516970 3.651518 1.396962 2.461554 3.681742 0.000000 4.261252 3.646841 2.524642 2.454249 1.396189 3.683577 2.895592 0.000000 1.963909 3.742592 4.170496 2.384657 2.769229 4.640488 1.420068 2.455298 0.000000 2.920125 4.192376 3.765923 2.792156 2.407132 4.663958 2.486070 1.423729 1.410109 0.000000 7.158833 2.121655 2.121715 3.040595 3.041553 1.103699 4.345543 4.348978 5.322524 5.345940 0.000000 7.160373 2.121639 2.121693 3.041557 3.042519 1.103673 4.346742 4.350179 5.323948 5.347361 1.841008 0.000000 3.041354 2.834400 4.503502 2.180745 3.456568 4.226625 1.091648 3.987229 2.206892 3.480359 4.814547 4.815617 0.000000 5.117312 4.500928 2.842421 3.450270 2.177963 4.230404 3.988046 1.092463 3.451238 2.197519 4.820921 4.821989 5.079676 0.000000 3.011373 5.284747 4.687222 3.884961 3.403182 5.700506 3.467713 2.182966 2.175368 1.092974 6.362647 6.364135 4.374838 2.530845 0.000000 3.1010373 0.4323494 0.3804223 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= 111 111 111 111 111 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 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= 2415 NPrTT= 12300 LenC2= 2362 LenP2D= 8810. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 6.23D-04 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 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= 111 111 111 111 111 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -432.865275873828 -432.889882844306 -0.024606970478 -432.969885744695 -0.080002900389 -432.974803109255 -0.004917364560 -432.987470125715 -0.012667016460 -432.987735639513 -0.000265513798 -432.987752255882 -0.000016616369 -432.987758906634 -0.000006650752 -432.987759422096 -0.000000515462 -432.987759462590 -0.000000040494 -432.987759468036 -0.000000005446 -432.987759468465 -0.000000000430 -432.987759468489 -0.000000000024 -432.987759468501 -0.000000000012 -432.987759469 14 4.230455754004e+02 -1.962653838345e+03 6.283021941454e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20325802. IVT= 56875 IEndB= 56875 NGot= 402653184 MDV= 383273874 LenX= 383273874 LenY= 383261112 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.01324473e-01 1.86883326e-01 -7.72848846e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 8 8 6 6 6 6 6 6 6 1 1 1 1 1 -0.024349562 -0.007543803 -0.000001101 0.012573482 -0.016056353 0.000009516 0.020238487 0.007717789 0.000031791 -0.042785725 -0.008879669 -0.000002525 -0.031083902 0.029893727 -0.000020280 0.073752619 -0.016754766 -0.000071684 -0.006236351 -0.016594009 0.000001638 0.000991122 0.010389976 0.000015816 0.011193526 0.013904743 0.000008179 -0.015720474 0.003333015 -0.000025894 0.002355062 -0.000688795 -0.006547244 0.002415578 -0.000693910 0.006606103 -0.001191689 -0.005323157 -0.000002971 0.002042638 0.005572340 -0.000001208 -0.004194810 0.001722872 -0.000000134 0.073752619 0.016471399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -433.005395870398 -433.005424228031 -0.000028357633 -433.005422039841 0.000002188190 -433.005436094526 -0.000014054685 -433.005436682214 -0.000000587688 -433.005436695967 -0.000000013753 -433.005436699673 -0.000000003705 -433.005436699901 -0.000000000229 -433.005436699951 -0.000000000050 -433.005436699960 -0.000000000009 -433.005436700 10 4.221781770020e+02 -1.939823359037e+03 6.175295956645e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20324582. IVT= 56875 IEndB= 56875 NGot= 402653184 MDV= 383273874 LenX= 383273874 LenY= 383261112 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= 6216 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 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 -18.823903 -18.822834 -10.028970 -9.986923 -9.983871 -9.970498 -9.933780 -9.931908 -9.928343 -1.041543 -0.958544 -0.811888 -0.757454 -0.706906 -0.691637 -0.627236 -0.581200 -0.569022 -0.483330 -0.477110 -0.472481 -0.459449 -0.417991 -0.407629 -0.381418 -0.374627 -0.349139 -0.329188 -0.328999 -0.328010 -0.312503 -0.258571 -0.257820 -0.231979 -0.194334 -0.054524 -0.052366 -0.044398 0.016535 0.036680 0.043418 0.050851 0.056414 0.069683 0.090904 0.094996 0.127693 0.136750 0.165593 0.168684 0.172679 0.197406 0.220920 0.224889 0.231223 0.236490 0.273901 0.282967 0.293006 0.323030 0.323869 0.344418 0.361642 0.363304 0.369189 0.380891 0.394646 0.397311 0.399513 0.414952 0.427103 0.433952 0.452074 0.462364 0.481983 0.519675 0.557534 0.592699 0.596705 0.622967 0.692754 0.728626 0.739423 0.764603 0.797146 0.808609 0.824148 0.907824 0.922543 0.936767 0.954875 1.010933 1.016328 1.064508 1.122885 1.146530 1.180595 1.277125 1.387170 1.724778 1.732056 7.407586 22.236703 22.441495 22.488617 22.544924 22.599310 22.655940 22.747180 41.514709 41.527595 29.116374 29.116400 15.959726 15.954369 15.954270 15.958060 15.954501 15.955392 15.955790 2.308243 2.815403 1.451081 0.965298 1.697252 1.519141 1.808110 1.622647 1.748722 1.732898 1.428793 1.192418 1.488170 1.252948 1.567848 1.682300 1.053142 1.325815 2.510073 2.013006 1.711993 1.162801 1.140981 0.753977 1.362299 1.848847 1.538761 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-1.41935 2.18289 3.35641 -0.02578 0.06945 -0.25906 -0.08504 -0.00327 0.02864 -0.17528 -0.00065 0.03887 -0.08900 -0.03264 -0.00054 0.00002 -0.00001 -0.00005 -0.00022 0.00003 -0.00045 -0.00006 -0.00031 -0.00008 0.00042 0.00018 0.03326 0.00562 0.06330 -0.01711 -0.06683 -0.05412 -0.05609 -0.14658 -0.02196 0.00007 -0.05842 -0.01813 -0.05826 0.15897 0.00025 -0.16851 -0.00319 0.00089 0.06382 0.00000 0.00000 -0.01092 0.00000 0.00000 -0.00001 -0.04917 -0.00002 -0.04088 0.01527 -0.00879 0.00001 0.02781 -0.00921 -0.00004 -0.01418 0.07546 0.03752 -0.02010 -0.00017 -0.08880 0.03608 -0.12351 -0.00020 -0.04467 -0.00931 0.02756 -0.08055 0.00006 0.05825 0.00005 -0.04646 0.06389 -0.00007 0.06396 -0.04393 -0.12912 0.01613 -0.00017 -0.01865 -0.00792 0.00005 0.06628 -0.00003 0.00000 -0.10070 0.12190 -0.03503 0.05315 -0.09771 0.00132 0.04068 0.00009 0.06036 -0.00008 0.06875 0.02758 0.05604 0.15504 0.31549 0.06569 -0.04629 0.06187 -0.00033 0.53537 0.58960 0.85331 0.28617 0.96902 0.00876 0.02646 0.10628 0.02231 0.00516 0.01408 0.00238 -0.00197 -0.00053 -0.01638 0.00025 0.00202 0.00020 0.00087 0.00122 -0.00051 -0.00061 0.00295 -0.00040 0.00177 0.00142 -0.00901 0.00154 0.00144 -0.00980 -0.00886 -0.00115 0.00407 0.00177 0.00431 -0.05055 -0.02020 0.00004 -0.02568 0.02110 -0.04764 0.12344 0.00021 -0.16226 0.00081 -0.00003 0.03955 0.00000 0.00003 0.02130 0.00001 -0.00001 -0.00004 -0.13408 -0.00011 -0.21009 0.13353 0.23027 0.00002 0.11865 -0.17772 -0.00008 -0.13615 0.68507 -0.23160 -0.12312 -0.00126 -0.76531 -0.35247 -1.10309 -0.00168 -0.63380 0.24455 0.16624 -0.90886 0.00053 0.17650 0.00062 -1.81771 0.66834 -0.00101 1.64355 0.00641 -1.26705 -0.06718 -0.00050 -0.83489 0.55987 -0.00051 -0.29154 -0.00049 -0.00013 -1.45383 1.63714 1.58573 -0.72555 -2.56218 -0.04681 1.70627 0.00120 0.17069 0.00064 0.34312 -0.18953 0.45859 0.40173 -1.51150 -0.35103 0.13178 -1.40789 0.00006 -1.35617 -1.38992 -2.83019 -0.83048 -3.15327 -0.61619 -0.27395 -0.84130 -0.07729 -0.08793 -0.12080 -0.06115 -0.00242 0.00850 0.07469 -0.06506 -0.04409 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|14 H 1S|2S|15 H 1S|2S 1.21415 0.78536 0.96071 1.33816 1.36001 0.20213 0.51257 0.55953 0.00890 0.02662 0.02118 1.13241 0.85925 0.95462 0.90819 0.94311 1.13018 1.33236 0.16691 0.36432 0.47190 1.13241 0.85926 0.95421 0.90859 0.99775 1.07450 1.33393 0.23381 0.29542 0.47248 1.17439 0.81399 0.77469 0.30019 0.85192 0.85954 0.85083 -0.06439 0.00729 0.21006 1.17438 0.81401 0.77301 0.30715 0.76611 0.94379 0.85472 -0.03341 0.00580 0.20835 1.17463 0.81399 0.77831 0.62036 0.82179 0.63952 1.02924 0.05736 0.05146 0.21336 1.17431 0.81413 0.74833 0.53139 0.88083 0.95152 0.80909 -0.02334 0.17586 0.22723 1.17433 0.81418 0.74943 0.53098 0.89511 0.94123 0.79477 0.01232 0.15786 0.24678 1.17451 0.81407 0.74601 0.65413 0.76425 0.92426 0.83622 -0.01782 0.02050 0.27612 1.17437 0.81416 0.75282 0.51669 0.92074 0.90886 0.78632 0.04986 0.00842 0.23110 0.51407 0.24500 0.51407 0.24496 0.50712 0.21715 0.50970 0.23131 0.51153 0.23578 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O O C C C C C C C H H H H H 0.010678 -0.263270 -0.262370 0.221477 0.186111 -0.200007 -0.289341 -0.316989 -0.192253 -0.163343 0.240928 0.240973 0.275727 0.258995 0.252684 0.00000 8.78321873e-01 2.02909001e-01 -7.00704007e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2325 0.5157 -0.0018 2.2913 -63.5421 -64.7099 -68.7793 -3.9396 -0.0048 0.0007 2.1350 0.9672 -3.1022 -3.9396 -0.0048 0.0007 142.9939 30.9387 -0.0028 19.7414 -3.0577 -0.0076 42.9046 3.9193 -0.0018 -0.0017 -2013.0681 -450.9535 -84.8700 -99.0500 -0.1024 -52.1852 -0.0173 -0.1349 -0.0269 -447.8663 -374.4630 -103.2985 -0.0160 -0.0449 -22.7315 0 -433.0054367 9.079E-9 2.697E-4 1.587339,0.7190834,-2.3064224,-2.9290047,-0.0035357,0.0005161 C01 [X(C7H5Br1O2)] 0.8783219 0.202909 -0.0007007 @ -0.000138490 -0.000110302 0.000000330 -0.000501594 -0.000237933 0.000002019 -0.000256371 0.000385180 0.000001412 0.000395456 0.000672543 -0.000000668 -0.000404284 -0.000688818 -0.000000422 0.000834486 -0.000068965 -0.000000538 0.000062015 -0.000223225 -0.000000111 0.000501940 -0.000032150 0.000001837 0.000179049 0.000241348 0.000000549 -0.000507222 -0.000038082 -0.000001937 -0.000116564 -0.000004044 0.000145186 -0.000118669 -0.000003650 -0.000147455 -0.000066117 0.000131253 0.000000028 -0.000015481 -0.000036464 -0.000000015 0.000151846 0.000013309 -0.000000215 195.9776999999999 AuxInfo=1/0/N:10,8,7,6,9,5,4,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:15BrOOC3C3CC3C3C3C3HHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000075831 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H5BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.9776999999999 0 1 AuxInfo=1/0/N:10,8,7,6,9,5,4,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:15BrOOC3C3CC3C3C3C3HHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31940.inp" -scrdir="/scratch/" chk=000075831-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 000075831 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 16 16 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000775 0.000268 0.002592 0.000898 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.466532e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 467.1101774122 111 255 111 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.9776999999999 AuxInfo=1/0/N:10,8,7,6,9,5,4,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:15BrOOC3C3CC3C3C3C3HHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;; 0.000000 5.432781 0.000000 6.132895 2.404369 0.000000 4.201883 1.414207 2.323661 0.000000 4.733056 2.323523 1.415773 1.412796 0.000000 6.510458 1.488948 1.487585 2.312921 2.313300 0.000000 2.916148 2.516970 3.651517 1.396961 2.461554 3.681742 0.000000 4.261252 3.646840 2.524641 2.454248 1.396189 3.683576 2.895591 0.000000 1.963910 3.742591 4.170495 2.384656 2.769228 4.640487 1.420067 2.455298 0.000000 2.920125 4.192375 3.765922 2.792155 2.407132 4.663959 2.486070 1.423729 1.410109 0.000000 7.158833 2.121655 2.121716 3.040595 3.041553 1.103699 4.345544 4.348979 5.322524 5.345941 0.000000 7.160373 2.121639 2.121693 3.041558 3.042519 1.103672 4.346742 4.350179 5.323947 5.347361 1.841008 0.000000 3.041354 2.834400 4.503502 2.180745 3.456568 4.226625 1.091649 3.987229 2.206892 3.480359 4.814547 4.815617 0.000000 5.117312 4.500928 2.842421 3.450270 2.177963 4.230404 3.988046 1.092463 3.451238 2.197519 4.820921 4.821989 5.079676 0.000000 3.011373 5.284747 4.687222 3.884960 3.403182 5.700506 3.467713 2.182966 2.175369 1.092974 6.362647 6.364134 4.374838 2.530845 0.000000 C7H5BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.9776999999999 AuxInfo=1/0/N:10,8,7,6,9,5,4,1,3,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3/rA:15BrOOC3C3CC3C3C3C3HHHHH/rB:;;s2;s3s4;s2s3;s4;s5;s1s7;s8s9;s6;s6;s7;s8;s10;/rC:;;;;;;;;;;;;;;; 3.1010380 0.4323494 0.3804223 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= 2415 NPrTT= 12300 LenC2= 2362 LenP2D= 8810. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 6.23D-04 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 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= 111 111 111 111 111 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -432.895393667362 -432.910701084199 -0.015307416837 -432.988934508792 -0.078233424593 -432.993247068596 -0.004312559804 -433.005037994583 -0.011790925987 -433.005438527825 -0.000400533242 -433.005461974917 -0.000023447092 -433.005468317544 -0.000006342627 -433.005468995644 -0.000000678100 -433.005469063934 -0.000000068290 -433.005469070689 -0.000000006755 -433.005469071636 -0.000000000947 -433.005469071685 -0.000000000050 -433.005469071685 0.000000000000 -433.005469072 14 4.221781972649e+02 -1.939823425677e+03 6.175295819277e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=20324762. IVT= 57055 IEndB= 57055 NGot= 402653184 MDV= 383273694 LenX= 383273694 LenY= 383260932 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652919 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=20315328. 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.54D-15 2.08D-09 XBig12= 3.10D+02 1.10D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.54D-15 2.08D-09 XBig12= 9.03D+01 1.94D+00. 45 vectors produced by pass 2 Test12= 5.54D-15 2.08D-09 XBig12= 1.17D+00 2.31D-01. 45 vectors produced by pass 3 Test12= 5.54D-15 2.08D-09 XBig12= 1.83D-03 7.16D-03. 39 vectors produced by pass 4 Test12= 5.54D-15 2.08D-09 XBig12= 3.05D-07 7.20D-05. 9 vectors produced by pass 5 Test12= 5.54D-15 2.08D-09 XBig12= 1.49D-11 5.30D-07. 2 vectors produced by pass 6 Test12= 5.54D-15 2.08D-09 XBig12= 1.40D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 230 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.586 1.836 87.626 0.013 -0.004 39.528 277.096 1.560 187.902 0.032 -0.007 56.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT359.900S Fri Jun 9 13:23:21 2017 -18.82390 -18.82283 -10.02897 -9.98692 -9.98387 -9.97050 -9.93378 -9.93190 -9.92834 -1.04154 -0.95854 -0.81188 -0.75745 -0.70691 -0.69164 -0.62724 -0.58120 -0.56902 -0.48333 -0.47711 -0.47248 -0.45945 -0.41800 -0.40763 -0.38142 -0.37463 -0.34914 -0.32919 -0.32900 -0.32801 -0.31250 -0.25857 -0.25785 -0.23198 -0.19434 -0.05453 -0.05236 -0.04440 0.01654 0.03670 0.04345 0.05090 0.05642 0.06970 0.09091 0.09500 0.12769 0.13675 0.16560 0.16869 0.17269 0.19742 0.22094 0.22498 0.23124 0.23651 0.27391 0.28298 0.29306 0.32310 0.32387 0.34447 0.36164 0.36331 0.36919 0.38092 0.39467 0.39738 0.39952 0.41501 0.42720 0.43393 0.45208 0.46236 0.48199 0.51977 0.55754 0.59270 0.59669 0.62294 0.69273 0.72864 0.73942 0.76461 0.79715 0.80859 0.82415 0.90783 0.92252 0.93677 0.95487 1.01093 1.01630 1.06452 1.12290 1.14657 1.18058 1.27716 1.38717 1.72478 1.73206 7.40750 22.23670 22.44149 22.48862 22.54493 22.59931 22.65594 22.74718 41.51471 41.52760 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O O C C C C C C C H H H H H 0.010646 -0.263323 -0.262416 0.221524 0.186123 -0.199849 -0.289314 -0.316974 -0.192288 -0.163349 0.240898 0.240944 0.275725 0.258974 0.252679 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br O O C C C C C C C 0.010646 -0.263323 -0.262416 0.221524 0.186123 0.281993 -0.013589 -0.058000 -0.192288 0.089330 0.00000 -8.93529362e-01 1.20059589e-01 7.01536312e-04 1.52586153e+02 1.83640544e+00 8.76261539e+01 1.25966472e-02 -3.71344140e-03 3.95279432e+01 -56.2134 -4.1574 0.0006 0.0006 0.0007 5.8779 10.9624 108.4688 182.1389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -56.1528 108.4661 182.1386 216.0556 264.6621 299.2282 411.5050 415.0195 555.6459 564.2117 642.8626 681.7460 703.5881 773.6247 801.2159 826.6273 853.1704 859.3576 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