Gaussian 09 GINC-KIMIK2065 CBGUSER 000224466 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.43009999999992 0 1 AuxInfo=1/0/N:8,11,10,6,9,7,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:16BrClOOO1C3C3C3C3C3C3C3HHHH/rB:;;;;;s3s6;s6;s2s7;s1s8;s9s10;s4s5s6;s8;s11;s3;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29251.inp" -scrdir="/scratch/" chk=000224466.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000224466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 35 16 16 16 12 12 12 12 12 12 12 1 1 1 1 78.9183361 34.9688527 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 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 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 3 3 4 4 5 6 6 6 7 8 8 9 10 11 10 9 7 15 12 16 12 7 8 12 9 10 13 11 11 14 1.8991 1.7113 1.3491 1.0021 1.3863 0.9949 1.206 1.414 1.4071 1.4742 1.417 1.3934 1.1001 1.3897 1.4034 1.0956 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 7 12 7 7 8 3 3 6 6 6 10 2 2 7 1 1 8 9 9 10 4 4 5 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 16 8 12 12 6 9 9 10 13 13 7 11 11 8 11 11 10 14 14 5 6 6 113.9176 111.9234 118.9712 120.4381 120.5908 116.8732 123.3971 119.7297 120.2329 118.7162 121.0509 118.9566 120.1386 120.9048 119.587 119.0594 121.3536 118.8078 120.218 120.9742 118.893 110.161 130.946 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 15 15 16 16 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 6 6 13 13 2 2 7 7 1 1 8 8 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 9 5 6 3 9 3 9 10 13 10 13 4 5 4 5 2 11 2 11 1 11 1 11 10 14 10 14 9 14 9 14 179.9998 -0.0003 -0.0006 179.9996 -179.9994 0.0007 0.0008 -179.9991 -0.0007 179.9993 179.9991 -0.0009 -179.9994 0.0008 0.0008 -179.999 -0.0002 179.9998 179.9996 -0.0003 -179.9997 0.0003 0.0003 -179.9997 180.0 -0.0002 -0.0001 179.9997 -179.9999 0.0002 0.0001 -179.9997 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 81 100 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 16 16 16 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= 3486 NPrTT= 17453 LenC2= 3269 LenP2D= 11456. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 4.36D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01107 0.01349 0.01691 0.01873 0.01907 0.01985 0.02035 0.02051 0.02077 0.02111 0.02125 0.02158 0.02365 0.14348 0.15690 0.16003 0.16021 0.16762 0.18778 0.23050 0.24441 0.24679 0.25000 0.25000 0.25058 0.25560 0.28387 0.33559 0.34234 0.34713 0.37882 0.40199 0.41407 0.43969 0.45870 0.46377 0.47580 0.48099 0.48867 0.51765 0.52651 0.96585 RFO step: Lambda=-2.13118299D-06. 1 2 3 0.00108848 0.00000212 0.00000000 0.00000174 0.00000100 0.00000100 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 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 3.69937 3.45836 2.61105 1.88417 2.67281 1.87930 2.36179 2.70072 2.68751 2.81699 2.68963 2.65004 2.06191 2.64607 2.66887 2.06467 1.92105 1.88536 2.08505 2.11637 2.08177 2.09891 2.12937 2.05491 2.10460 2.06256 2.11602 2.04902 2.08298 2.15118 2.09171 2.07597 2.11551 2.05513 2.10637 2.12169 2.11159 1.93553 2.23607 3.14071 -0.00067 0.00071 3.14136 -3.14133 0.00005 0.00020 3.14158 -0.00008 3.14139 3.14157 -0.00014 -3.13927 0.00130 0.00227 -3.14035 -0.00040 3.14139 3.14141 0.00001 -3.14138 0.00006 0.00033 -3.14141 -3.14142 0.00012 -0.00003 3.14151 3.14144 -0.00010 0.00000 -3.14154 -0.00015 0.00012 -0.00080 -0.00012 -0.00033 -0.00016 -0.00054 0.00014 -0.00003 -0.00001 -0.00004 0.00001 0.00002 -0.00015 0.00016 0.00002 -0.00002 0.00010 -0.00010 0.00003 0.00007 -0.00007 0.00009 -0.00001 0.00011 -0.00007 -0.00005 -0.00008 -0.00003 0.00011 0.00005 0.00002 -0.00007 -0.00004 0.00004 -0.00001 0.00013 -0.00012 -0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00003 0.00004 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 -0.00015 0.00013 -0.00039 0.00015 -0.00025 -0.00004 -0.00030 -0.00007 0.00020 -0.00007 -0.00012 -0.00002 -0.00007 -0.00006 0.00022 -0.00008 0.00053 0.00069 -0.00014 -0.00037 0.00051 -0.00040 0.00040 0.00000 0.00020 -0.00001 -0.00019 -0.00007 -0.00012 0.00019 0.00008 0.00010 -0.00019 -0.00006 0.00009 -0.00003 -0.00033 0.00039 -0.00006 0.00000 -0.00001 0.00011 -0.00012 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00019 -0.00005 0.00020 -0.00004 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00094 0.00068 -0.00151 -0.00031 -0.00074 -0.00036 -0.00049 0.00040 -0.00016 -0.00011 -0.00012 0.00000 0.00012 -0.00039 0.00035 0.00008 -0.00044 0.00035 -0.00039 0.00033 0.00006 -0.00009 0.00027 -0.00018 0.00052 -0.00038 -0.00014 -0.00041 -0.00017 0.00058 0.00020 0.00004 -0.00024 -0.00029 0.00030 -0.00001 0.00074 -0.00070 -0.00003 -0.00012 -0.00002 -0.00257 0.00295 -0.00005 -0.00014 -0.00002 -0.00012 0.00012 0.00000 0.00010 -0.00002 -0.00271 0.00331 -0.00268 0.00333 -0.00004 0.00000 0.00006 0.00009 -0.00005 -0.00005 0.00008 0.00007 0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00109 0.00081 -0.00190 -0.00016 -0.00100 -0.00040 -0.00079 0.00033 0.00003 -0.00017 -0.00025 -0.00003 0.00005 -0.00045 0.00057 -0.00001 0.00009 0.00104 -0.00053 -0.00004 0.00057 -0.00050 0.00068 -0.00018 0.00073 -0.00039 -0.00034 -0.00047 -0.00029 0.00077 0.00028 0.00014 -0.00042 -0.00035 0.00039 -0.00004 0.00041 -0.00032 -0.00010 -0.00012 -0.00003 -0.00246 0.00283 -0.00005 -0.00014 -0.00002 -0.00011 0.00012 0.00001 0.00008 -0.00002 -0.00251 0.00326 -0.00248 0.00329 -0.00002 0.00000 0.00007 0.00010 -0.00004 -0.00004 0.00007 0.00007 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00001 3.69828 3.45917 2.60915 1.88401 2.67181 1.87890 2.36100 2.70104 2.68754 2.81681 2.68939 2.65001 2.06196 2.64562 2.66944 2.06466 1.92114 1.88640 2.08451 2.11633 2.08234 2.09841 2.13005 2.05473 2.10533 2.06217 2.11568 2.04855 2.08269 2.15195 2.09199 2.07611 2.11508 2.05477 2.10676 2.12165 2.11199 1.93521 2.23597 3.14058 -0.00069 -0.00175 -3.13899 -3.14138 -0.00009 0.00018 3.14147 0.00003 3.14140 -3.14153 -0.00016 3.14141 0.00455 -0.00021 -3.13706 -0.00042 3.14139 3.14148 0.00011 -3.14142 0.00002 0.00040 -3.14134 -3.14142 0.00010 -0.00005 3.14147 3.14143 -0.00009 -0.00001 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000795 0.000136 0.004982 0.001089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.054526e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 4 4 5 6 6 6 7 8 8 9 10 11 10 9 7 15 12 16 12 7 8 12 9 10 13 11 11 14 1.9576 1.8301 1.3817 0.9971 1.4144 0.9945 1.2498 1.4292 1.4222 1.4907 1.4233 1.4023 1.0911 1.4002 1.4123 1.0926 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 7 12 7 7 8 3 3 6 6 6 10 2 2 7 1 1 8 9 9 10 4 4 5 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 16 8 12 12 6 9 9 10 13 13 7 11 11 8 11 11 10 14 14 5 6 6 110.0681 108.0232 119.4644 121.2591 119.2765 120.2586 122.0038 117.7375 120.5847 118.1762 121.2391 117.4001 119.3462 123.2536 119.8462 118.9443 121.2095 117.7502 120.6861 121.5637 120.985 110.8975 128.1175 -DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 15 15 16 16 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 6 6 13 13 2 2 7 7 1 1 8 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 9 5 6 3 9 3 9 10 13 10 13 4 5 4 5 2 11 2 11 1 11 1 11 10 14 10 14 9 14 9 179.9492 -0.0382 0.0408 -180.0133 -179.9852 0.0028 0.0114 179.9993 -0.0048 179.9886 -180.0014 -0.008 180.1333 0.0744 0.1298 -179.9291 -0.023 179.9882 179.9893 0.0005 -179.988 0.0035 0.0189 -179.9897 -179.9904 0.0067 -0.0018 179.9952 179.9913 -0.0057 -0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.43009999999992 AuxInfo=1/0/N:8,11,10,6,9,7,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:16BrClOOO1C3C3C3C3C3C3C3HHHH/rB:;;;;;s3s6;s6;s2s7;s1s8;s9s10;s4s5s6;s8;s11;s3;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 5.537352 0.000000 6.040845 3.011071 0.000000 5.242806 6.344004 4.138621 0.000000 6.515702 5.537793 2.675174 2.234278 0.000000 4.178547 4.013759 2.354578 2.346012 2.440861 0.000000 4.692950 2.698987 1.349114 3.670521 2.996736 1.413989 0.000000 2.856841 4.509483 3.639453 2.669573 3.658920 1.407113 2.430385 0.000000 4.153907 1.711334 2.435662 4.790984 4.407313 2.448344 1.416979 2.798243 0.000000 1.899138 3.987427 4.141857 4.062647 4.857845 2.428184 2.793812 1.393421 2.404280 0.000000 2.857516 2.692262 3.692278 4.958120 5.177395 2.832196 2.441727 2.438478 1.389733 1.403406 0.000000 5.352362 5.202881 2.771455 1.386325 1.206004 1.474159 2.506890 2.502869 3.802224 3.780031 4.306355 0.000000 2.983997 5.609522 4.514883 2.273758 3.907127 2.162783 3.422778 1.100081 3.898316 2.175572 3.438800 2.703048 0.000000 2.978216 2.850707 4.589989 6.022062 6.258943 3.927792 3.435057 3.432537 2.159699 2.180023 1.095596 5.401951 4.346390 0.000000 6.543376 2.492133 1.002115 5.137094 3.613988 3.236464 1.980045 4.406047 2.549368 4.665939 3.929203 3.773298 5.362291 4.654659 0.000000 6.192399 7.161728 4.711665 0.994948 2.344287 3.233530 4.463635 3.664517 5.676430 5.057579 5.930264 1.985398 3.208942 7.002098 5.710478 0.000000 0.6829588 0.4018175 0.2529782 -10.00956 -9.98870 -9.97472 -9.94981 -9.94950 -9.93834 -9.22850 -7.05364 -7.04035 -7.03986 -1.03669 -1.01934 -0.94637 -0.86551 -0.82084 -0.77459 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-0.00418 0.65479 -1.06916 1.39289 -0.22487 -0.13450 -0.07253 -0.19427 0.89617 -0.64098 -0.42039 0.22806 -0.58461 -0.16280 -0.14592 0.21984 -0.18487 0.05853 -0.30587 0.00000 -0.00140 -0.01256 -0.13680 -0.02677 -0.02948 0.05840 -0.02240 0.05908 0.04423 0.00443 -0.01916 -0.00907 0.00229 -0.00069 -0.00878 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21318 0.79452 1.21608 1.09314 1.36234 0.39142 0.28987 0.54668 0.02027 0.01260 0.01868 0.74382 1.22404 0.97451 1.00963 1.08813 0.93225 1.79976 1.78623 1.80294 0.22705 0.22788 0.22739 0.89078 0.72190 0.92529 0.87319 0.56961 0.95883 1.13227 0.85943 0.95053 0.88750 1.18778 0.99453 1.29079 0.37921 0.18060 0.49821 1.13229 0.85947 0.94607 0.88282 1.09019 1.10754 1.27193 0.31967 0.32509 0.52529 1.13246 0.85918 0.97597 0.83544 1.16939 1.22703 1.01056 0.27695 0.33991 0.35592 1.17424 0.81394 0.75224 0.42109 0.89444 0.91397 0.84045 -0.03729 -0.19369 0.25000 1.17436 0.81383 0.77348 0.27939 0.88405 0.86112 0.81719 -0.01726 -0.02533 0.17066 1.17437 0.81393 0.75445 0.55695 0.91153 0.96151 0.74733 -0.06036 0.17788 0.19063 1.17425 0.81398 0.74142 0.63234 0.91891 0.82506 0.89362 0.04920 0.00459 0.28273 1.17439 0.81404 0.74032 0.66964 0.89612 0.83926 0.84610 0.00035 -0.02733 0.28171 1.17436 0.81401 0.75546 0.50115 0.95525 0.89792 0.77304 0.15820 -0.06638 0.19340 1.17452 0.81388 0.80512 0.17989 0.93504 0.80337 0.75377 0.14516 0.09549 0.16346 0.50247 0.19523 0.50725 0.21910 0.46799 0.16348 0.46919 0.14335 1.1178 -0.5233 -0.0334 1.2347 -84.5722 -77.7852 -85.6894 -9.6857 -0.0710 0.2994 -1.8899 4.8970 -3.0071 -9.6857 -0.0710 0.2994 -113.2258 -44.8163 -4.7288 -50.3193 28.3629 -1.7040 -43.5207 -8.4945 -1.3063 -1.3166 -1964.3670 -1675.0356 -95.0730 -223.9331 17.2992 -71.7658 -4.9158 21.5523 -5.4133 -607.3193 -367.0799 -329.5922 3.2239 5.6267 -31.0008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.43009999999992 AuxInfo=1/0/N:8,11,10,6,9,7,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:16BrClOOO1C3C3C3C3C3C3C3HHHH/rB:;;;;;s3s6;s6;s2s7;s1s8;s9s10;s4s5s6;s8;s11;s3;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 5.696970 0.000000 6.178245 3.031817 0.000000 5.298272 6.495621 4.293765 0.000000 6.621230 5.634060 2.758469 2.320042 0.000000 4.260408 4.115724 2.437561 2.393065 2.466620 0.000000 4.796539 2.787900 1.381707 3.735917 3.013210 1.429158 0.000000 2.920841 4.621196 3.727392 2.691884 3.700391 1.422170 2.462635 0.000000 4.217378 1.830084 2.453437 4.828458 4.426945 2.441659 1.423293 2.791214 0.000000 1.957621 4.101837 4.220624 4.092936 4.908656 2.453292 2.838917 1.402340 2.407665 0.000000 2.915981 2.796716 3.746225 5.007720 5.228411 2.857817 2.484369 2.452278 1.400239 1.412305 0.000000 5.423539 5.330235 2.900061 1.414388 1.249807 1.490685 2.544725 2.513599 3.824942 3.807106 4.348102 0.000000 3.040293 5.712134 4.596502 2.264764 3.937228 2.162993 3.440714 1.091118 3.882247 2.178111 3.445759 2.687757 0.000000 3.034165 2.929041 4.623876 6.068478 6.304965 3.950337 3.469048 3.447763 2.171608 2.191743 1.092576 5.440676 4.358410 0.000000 6.586692 2.408101 0.997058 5.271585 3.724259 3.268978 1.961806 4.424260 2.492861 4.657414 3.889716 3.888781 5.381270 4.589235 0.000000 6.262190 7.273734 4.814383 0.994482 2.368843 3.247667 4.486533 3.684031 5.684770 5.085876 5.964949 1.964660 3.221901 7.035741 5.811026 0.000000 0.6557817 0.3867278 0.2432679 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= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3486 NPrTT= 17453 LenC2= 3262 LenP2D= 11366. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 4.90D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -967.298534499681 -966.972790186028 0.325744313653 -967.380360913778 -0.407570727750 -967.482406655482 -0.102045741704 -967.529294162454 -0.046887506971 -967.551546189313 -0.022252026860 -967.555028261199 -0.003482071886 -967.555412234381 -0.000383973183 -967.555450339674 -0.000038105293 -967.555451722619 -0.000001382945 -967.555452215121 -0.000000492501 -967.555452245244 -0.000000030124 -967.555452249130 -0.000000003885 -967.555452249715 -0.000000000586 -967.555452249757 -0.000000000042 -967.555452249762 -0.000000000005 -967.555452250 16 9.558606367184e+02 -3.733724422593e+03 1.081443404946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074831. IVT= 76533 IEndB= 76533 NGot= 402653184 MDV= 357892321 LenX= 357892321 LenY= 357873111 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.39795708e-01 -2.05870754e-01 -1.31395302e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 17 8 8 8 6 6 6 6 6 6 6 1 1 1 1 0.013799012 0.017803374 -0.000216671 0.019116110 -0.049748978 -0.000880611 -0.012232455 -0.033192460 0.000058401 0.001424818 0.032322606 0.000206660 -0.046291434 -0.055581977 0.000776260 0.005392225 -0.000743470 -0.000134448 0.005848832 0.008273975 -0.000081032 -0.005706667 0.013763867 0.000269047 -0.018749693 0.036756201 0.000762855 -0.004068593 -0.006978764 0.000046007 0.009959687 0.003322510 -0.000239828 0.028283446 0.037023707 -0.000452642 0.002031821 -0.005704922 -0.000105404 -0.001352211 0.000249701 0.000037259 -0.000194689 0.007794141 0.000061598 0.002739790 -0.005359511 -0.000107451 0.055581977 0.017923022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -967.569079089672 -967.569096882548 -0.000017792876 -967.569094590350 0.000002292197 -967.569097433760 -0.000002843410 -967.569097554480 -0.000000120719 -967.569097580201 -0.000000025721 -967.569097581999 -0.000000001798 -967.569097582209 -0.000000000211 -967.569097582222 -0.000000000013 -967.569097582229 -0.000000000007 -967.569097582 10 9.551655708864e+02 -3.706038318810e+03 1.067950509794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074831. IVT= 76533 IEndB= 76533 NGot= 402653184 MDV= 357892321 LenX= 357892321 LenY= 357873111 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.32314 -0.06814 0.00013 0.10613 0.56378 0.17105 0.00265 -1.28799 0.42382 -1.16048 -0.18116 -0.30022 -0.20971 0.94091 -0.72512 -0.06381 0.09445 -0.73150 -0.23858 -0.13249 0.23142 -0.14526 0.11601 -0.30500 -0.00003 -0.00899 -0.01423 -0.14853 -0.02925 -0.03157 0.06603 -0.02313 0.05707 -0.04095 -0.01127 -0.01856 -0.01348 0.00108 -0.00166 -0.00874 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.21508 0.78859 1.20837 1.08461 1.36290 0.39925 0.30035 0.55313 0.01948 0.01236 0.01906 0.74384 1.22400 0.97491 1.00996 1.08986 0.93668 1.79927 1.78479 1.80310 0.22750 0.22858 0.22770 0.87937 0.69591 0.92351 0.89700 0.61337 0.97828 1.13233 0.85937 0.95516 0.89661 1.17598 0.98325 1.29099 0.37483 0.18568 0.50131 1.13236 0.85939 0.95147 0.89564 1.08427 1.08718 1.27287 0.31601 0.33040 0.52452 1.13256 0.85910 0.98057 0.85721 1.16666 1.19257 1.00703 0.29913 0.34376 0.36723 1.17429 0.81398 0.75130 0.44491 0.88660 0.90227 0.83522 -0.04937 -0.18660 0.25320 1.17441 0.81387 0.77106 0.31866 0.87620 0.85150 0.81068 -0.02819 -0.03132 0.17599 1.17438 0.81395 0.75612 0.56242 0.90722 0.96106 0.74429 -0.06097 0.17135 0.19502 1.17442 0.81397 0.73900 0.67854 0.90068 0.77535 0.88200 -0.00567 0.02943 0.28052 1.17447 0.81404 0.74106 0.67804 0.88347 0.82108 0.83838 -0.00231 -0.00584 0.27559 1.17438 0.81404 0.75780 0.51391 0.95959 0.88958 0.76828 0.15984 -0.05073 0.19684 1.17462 0.81389 0.80395 0.23333 0.91734 0.78927 0.73719 0.13994 0.08943 0.17403 0.50549 0.18768 0.50663 0.21160 0.47247 0.16345 0.47109 0.13916 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Cl O O O C C C C C C C H H H H 0.036829 -0.037631 -0.355497 -0.454099 -0.205811 0.174193 0.267150 -0.224835 -0.268238 -0.217974 -0.183524 0.127001 0.306834 0.281773 0.364076 0.389753 0.00000 4.81203099e-01 2.24064550e-02 -1.37672669e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2231 0.0570 -0.0350 1.2249 -84.8408 -79.5147 -86.2608 -9.9061 -0.0655 0.3269 -1.3020 4.0241 -2.7220 -9.9061 -0.0655 0.3269 -112.4692 -39.8566 -4.7831 -48.7806 31.2689 -1.7957 -43.8256 -7.9017 -1.3956 -1.3832 -2008.7718 -1781.2967 -96.2158 -223.2185 18.0072 -71.7961 -5.1146 22.2996 -5.8236 -633.2826 -376.6434 -347.9080 3.1723 5.9163 -30.8014 0 -967.5690976 6.349E-9 2.45E-4 -0.9680306,2.9918079,-2.0237772,-7.3649538,-0.0487285,0.2430257 C01 [X(C7H4Br1Cl1O3)] 0.4812031 0.0224065 -0.0137673 @ -0.000084905 -0.000128937 0.000001358 0.000033783 -0.000121362 -0.000003403 0.000480507 0.000569004 -0.000006651 -0.000039967 -0.000341864 0.000031657 0.000441333 0.000326724 0.000044395 -0.000207136 0.000266307 0.000043659 -0.000277353 -0.000891588 0.000003399 0.000082015 -0.000229641 0.000006486 -0.000040859 0.000393773 -0.000000070 0.000063820 0.000391610 -0.000001212 -0.000002903 -0.000346710 -0.000003551 -0.000564890 -0.000066528 -0.000115721 -0.000014881 0.000016257 -0.000000345 0.000019658 0.000019518 -0.000000645 -0.000058361 0.000107302 0.000000084 0.000170141 0.000036135 0.000000561 247.43009999999992 AuxInfo=1/0/N:8,11,10,6,9,7,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:16BrClOOO1C3C3C3C3C3C3C3HHHH/rB:;;;;;s3s6;s6;s2s7;s1s8;s9s10;s4s5s6;s8;s11;s3;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000224466 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H4BrClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.43009999999992 0 1 AuxInfo=1/0/N:8,11,10,6,9,7,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:16BrClOOO1C3C3C3C3C3C3C3HHHH/rB:;;;;;s3s6;s6;s2s7;s1s8;s9s10;s4s5s6;s8;s11;s3;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29619.inp" -scrdir="/scratch/" chk=000224466-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 000224466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 35 16 16 16 12 12 12 12 12 12 12 1 1 1 1 78.9183361 34.9688527 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 0 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 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| 0.000905 0.000254 0.003526 0.001212 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.581598e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 715.3531474598 137 311 137 47 47 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.43009999999992 AuxInfo=1/0/N:8,11,10,6,9,7,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:16BrClOOO1C3C3C3C3C3C3C3HHHH/rB:;;;;;s3s6;s6;s2s7;s1s8;s9s10;s4s5s6;s8;s11;s3;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 5.696970 0.000000 6.178245 3.031817 0.000000 5.298272 6.495621 4.293765 0.000000 6.621230 5.634060 2.758469 2.320042 0.000000 4.260408 4.115724 2.437560 2.393065 2.466619 0.000000 4.796539 2.787900 1.381706 3.735917 3.013210 1.429158 0.000000 2.920841 4.621196 3.727392 2.691884 3.700390 1.422171 2.462636 0.000000 4.217379 1.830084 2.453437 4.828458 4.426945 2.441659 1.423293 2.791215 0.000000 1.957621 4.101837 4.220624 4.092936 4.908656 2.453292 2.838918 1.402341 2.407665 0.000000 2.915981 2.796716 3.746224 5.007720 5.228411 2.857817 2.484369 2.452278 1.400239 1.412305 0.000000 5.423539 5.330235 2.900062 1.414388 1.249806 1.490685 2.544726 2.513600 3.824942 3.807107 4.348102 0.000000 3.040294 5.712135 4.596502 2.264764 3.937228 2.162993 3.440715 1.091118 3.882247 2.178112 3.445760 2.687757 0.000000 3.034165 2.929041 4.623876 6.068478 6.304965 3.950338 3.469048 3.447763 2.171609 2.191743 1.092577 5.440677 4.358411 0.000000 6.586691 2.408101 0.997058 5.271585 3.724259 3.268978 1.961805 4.424260 2.492860 4.657414 3.889716 3.888781 5.381270 4.589235 0.000000 6.262191 7.273734 4.814382 0.994482 2.368842 3.247667 4.486533 3.684031 5.684770 5.085876 5.964949 1.964660 3.221901 7.035742 5.811026 0.000000 C7H4BrClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.43009999999992 AuxInfo=1/0/N:8,11,10,6,9,7,12,1,2,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:16BrClOOO1C3C3C3C3C3C3C3HHHH/rB:;;;;;s3s6;s6;s2s7;s1s8;s9s10;s4s5s6;s8;s11;s3;s4;/rC:;;;;;;;;;;;;;;;; 0.6557816 0.3867278 0.2432679 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= 3486 NPrTT= 17453 LenC2= 3262 LenP2D= 11366. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 4.90D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -967.324166784905 -966.626277425680 0.697889359225 -967.201695588459 -0.575418162779 -967.510209235890 -0.308513647431 -967.544451022226 -0.034241786336 -967.563284940048 -0.018833917821 -967.567538402615 -0.004253462567 -967.568990151384 -0.001451748769 -967.569118602360 -0.000128450977 -967.569135338833 -0.000016736473 -967.569136558309 -0.000001219475 -967.569136935488 -0.000000377180 -967.569136959311 -0.000000023823 -967.569136965107 -0.000000005797 -967.569136965281 -0.000000000173 -967.569136965299 -0.000000000018 -967.569136965 16 9.551654792944e+02 -3.706038110152e+03 1.067950346432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=46075051. IVT= 76753 IEndB= 76753 NGot= 402653184 MDV= 357892101 LenX= 357892101 LenY= 357872891 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652883 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=46003435. 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.29D-15 1.96D-09 XBig12= 3.78D+02 1.10D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.29D-15 1.96D-09 XBig12= 1.71D+02 3.48D+00. 48 vectors produced by pass 2 Test12= 8.29D-15 1.96D-09 XBig12= 1.51D+00 3.05D-01. 48 vectors produced by pass 3 Test12= 8.29D-15 1.96D-09 XBig12= 3.27D-03 6.82D-03. 46 vectors produced by pass 4 Test12= 8.29D-15 1.96D-09 XBig12= 6.32D-07 8.09D-05. 14 vectors produced by pass 5 Test12= 8.29D-15 1.96D-09 XBig12= 9.97D-11 1.42D-06. 2 vectors produced by pass 6 Test12= 8.29D-15 1.96D-09 XBig12= 2.12D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 254 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.303 -3.880 138.246 0.012 0.001 39.589 333.260 -16.073 260.153 0.065 0.005 55.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT490.300S Sat Dec 2 09:39:37 2017 -100.74564 -18.82433 -18.81638 -18.77393 -10.05071 -10.01918 -10.00141 -9.98671 -9.96253 -9.96015 -9.94762 -9.22442 -7.05005 -7.03678 -7.03593 -1.02356 -1.01141 -0.94248 -0.84618 -0.80988 -0.77115 -0.72612 -0.69340 -0.63520 -0.59382 -0.55493 -0.53186 -0.48033 -0.47592 -0.44114 -0.42693 -0.42178 -0.41629 -0.39131 -0.38062 -0.36738 -0.34690 -0.34622 -0.33840 -0.32986 -0.31363 -0.28269 -0.27759 -0.27144 -0.26092 -0.23761 -0.22511 -0.11014 -0.07658 -0.06693 -0.04165 -0.02203 0.02817 0.03171 0.04280 0.04414 0.05134 0.08345 0.10522 0.13402 0.13803 0.15858 0.17539 0.17959 0.19926 0.23216 0.23769 0.24247 0.26461 0.27612 0.31632 0.32463 0.32718 0.33651 0.34243 0.34286 0.36530 0.37214 0.37779 0.38359 0.39517 0.41767 0.42091 0.43119 0.44762 0.45109 0.48463 0.49117 0.49129 0.52255 0.54132 0.58279 0.59103 0.61589 0.63414 0.65637 0.66009 0.68824 0.70263 0.72509 0.73839 0.76841 0.77770 0.78718 0.81176 0.83880 0.84372 0.91547 0.94516 0.96817 0.97774 1.06367 1.09547 1.10538 1.12178 1.14343 1.26419 1.38581 1.57598 1.70756 1.71297 5.83650 5.87031 5.88435 7.54711 8.80034 22.20242 22.46220 22.50046 22.55736 22.63535 22.64377 22.73907 41.44907 41.49310 41.53624 217.69268 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Cl O O O C C C C C C C H H H H 0.036789 -0.037611 -0.355492 -0.454085 -0.205844 0.174022 0.267145 -0.224742 -0.268199 -0.217998 -0.183530 0.127132 0.306803 0.281781 0.364073 0.389757 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Cl O O O C C C C C C C 0.036789 -0.037611 0.008581 -0.064328 -0.205844 0.174022 0.267145 0.082061 -0.268199 -0.217998 0.098251 0.127132 0.00000 3.51732630e-01 3.29514129e-01 1.34694314e-03 1.62302943e+02 -3.88036856e+00 1.38246160e+02 1.16231823e-02 1.27183638e-03 3.95886852e+01 0.0008 0.0017 0.0023 4.2021 5.6797 6.5082 34.2531 84.3949 114.1475 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 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 34.2122 84.3939 114.1466 128.1579 165.9530 191.8875 263.3778 294.3785 325.1633 334.2892 377.3804 407.0233 452.8791 494.0895 551.1823 561.1645 587.3837 613.4748 669.0160 680.0696 762.1622 782.1753 830.1543 875.2598 932.2395 995.6902 1091.7798 1125.9898 1160.4506 1227.8082 1286.2105 1299.0673 1372.5932 1388.9218 1447.8756 1568.6897 1587.7355 1653.4819 3184.2209 3200.5069 3458.6258 3534.9438 12.7031 9.5951 8.8213 13.1385 19.6004 4.7094 17.8304 8.1586 8.0934 10.4133 8.9956 8.7902 3.5552 1.1285 3.9209 4.4958 1.2637 5.6835 10.2188 5.9808 6.7123 7.2464 7.7445 1.3987 1.4147 4.8051 1.8713 3.2706 1.4919 1.8556 1.9070 2.2735 3.9832 5.7082 3.9735 7.4769 7.5679 9.1963 1.0936 1.0928 1.0646 1.0643 0.0088 0.0403 0.0677 0.1271 0.3180 0.1022 0.7287 0.4166 0.5042 0.6856 0.7548 0.8580 0.4296 0.1623 0.7018 0.8341 0.2569 1.2603 2.6948 1.6297 2.2973 2.6120 3.1446 0.6313 0.7244 2.8067 1.3142 2.4431 1.1837 1.6482 1.8588 2.2606 4.4215 6.4879 4.9078 10.8404 11.2404 14.8137 6.5333 6.5953 7.5032 7.8359 1.1683 0.1117 0.1241 0.2025 0.0496 1.0698 0.0283 9.8030 1.9100 1.3139 0.8186 5.4983 11.8176 108.0072 22.0865 42.4605 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