Gaussian 09 GINC-KIMIK2031 CBGUSER 000223137 EM64L-G09RevD.01 3-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 266.00459999999987 0 1 AuxInfo=1/0/N:13,11,9,12,7,10,14,8,15,1,6,3,4,5,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:19BrOO1O1O1NC3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s2s7;s7;s6s9;s8;s7;s10s11;s1s12;s2s3s14;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2039.inp" -scrdir="/scratch/" chk=000223137.chk nprocshared=4 mem=7GB #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 000223137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 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 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 R17 R18 R19 R20 1 2 2 3 4 5 6 7 7 7 8 9 9 10 11 11 12 12 13 14 14 8 15 15 6 6 10 8 9 12 11 10 16 13 13 17 14 18 19 15 1.884 1.3523 1.4598 1.1912 1.2186 1.2202 1.4753 1.4178 1.4073 1.4464 1.4161 1.3939 1.0983 1.4208 1.379 1.0926 1.3523 1.097 1.0987 1.4617 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 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 A27 A28 A29 A30 A31 8 4 4 5 8 8 9 2 2 7 7 7 10 6 6 9 8 8 13 7 7 14 10 10 11 1 1 12 2 2 3 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 5 10 10 9 12 12 7 11 11 10 16 16 9 13 13 13 17 17 14 18 18 11 19 19 12 15 15 3 14 14 121.8862 125.1882 117.5445 117.2674 118.3252 118.4168 123.258 121.7482 116.1577 122.0941 119.4303 120.5272 120.0425 119.4445 118.906 121.6495 118.6707 119.1338 122.1954 120.0099 118.1263 121.8638 119.8302 118.9292 121.2406 122.1303 114.9747 122.895 111.434 115.0439 133.5221 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 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 15 15 8 8 4 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 2 2 7 7 7 7 16 16 6 6 9 9 8 8 17 17 7 7 18 18 1 1 12 12 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 8 8 15 15 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 7 11 3 14 9 13 9 13 2 11 2 11 10 16 10 16 14 18 14 18 13 17 13 17 6 13 6 13 11 19 11 19 10 19 10 19 1 15 1 15 2 3 2 3 0.0034 -179.9961 -179.9936 -0.0128 179.9954 -0.0049 -0.0241 179.9756 -179.9979 0.0016 0.0046 -179.9958 -0.0007 179.9989 179.9966 -0.0037 -0.0023 179.9965 -179.9996 -0.0008 179.9985 -0.0002 -0.001 -179.9997 179.9989 -0.0008 -0.0007 179.9996 -179.9983 0.0028 0.0014 -179.9975 -0.0005 179.9984 179.9982 -0.0029 179.9944 -0.008 -0.0044 179.9932 -179.9871 -0.0116 0.0152 179.9906 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|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-06 105 114 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 19 19 19 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= 4753 NPrTT= 24843 LenC2= 4365 LenP2D= 15359. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 4.15D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00695 0.01173 0.01395 0.01616 0.01732 0.01821 0.01942 0.01988 0.01995 0.02049 0.02057 0.02091 0.02118 0.02183 0.02282 0.09860 0.15505 0.15899 0.16006 0.16030 0.17634 0.19491 0.22432 0.23145 0.23703 0.24631 0.24787 0.24920 0.25000 0.25001 0.25301 0.26746 0.29413 0.33833 0.33866 0.34028 0.34528 0.34845 0.35253 0.38016 0.38785 0.40932 0.43228 0.43494 0.45837 0.48305 0.50137 0.54607 0.72802 0.95648 1.07047 RFO step: Lambda=-2.75300629D-06. 1 2 3 0.00084290 0.00000190 0.00000000 0.00000255 0.00000160 0.00000160 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A27 A28 A29 A30 A31 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.65974 2.62586 2.77716 2.33447 2.43943 2.44090 2.80290 2.70099 2.67886 2.73723 2.67022 2.65231 2.06709 2.68272 2.65066 2.06542 2.59963 2.06896 2.06492 2.78526 2.14569 2.16837 2.05670 2.05811 2.07197 2.06237 2.14884 2.11059 2.04776 2.12484 2.07492 2.11974 2.08853 2.07192 2.07567 2.13559 2.07971 2.07958 2.12389 2.11027 2.07712 2.09579 2.07935 2.08082 2.12301 2.11227 2.02353 2.14738 2.03928 1.99007 2.25383 -0.00021 3.14134 3.14045 0.00062 -3.14098 0.00063 -0.00060 3.14100 3.14155 0.00001 -0.00019 3.14145 -0.00004 3.14155 -3.14147 0.00012 0.00012 -3.14131 3.14155 0.00013 -3.14152 0.00004 0.00002 3.14158 -3.14154 0.00004 0.00005 -3.14155 3.14157 -0.00002 -0.00001 3.14158 -0.00002 3.14158 -3.14158 0.00002 -3.14128 0.00036 0.00015 -3.14141 3.14093 0.00138 -0.00070 -3.14026 -0.00011 0.00018 -0.00056 0.00024 -0.00038 -0.00043 -0.00016 -0.00018 -0.00001 0.00014 0.00011 0.00000 0.00004 -0.00003 -0.00005 -0.00003 -0.00006 0.00000 0.00004 0.00032 0.00015 0.00035 -0.00013 -0.00022 -0.00003 -0.00001 0.00004 -0.00006 0.00008 -0.00002 0.00013 -0.00007 -0.00006 0.00009 0.00005 -0.00013 0.00002 -0.00004 0.00002 0.00001 -0.00011 0.00010 0.00004 -0.00006 0.00001 0.00017 -0.00008 -0.00009 0.00035 0.00000 -0.00035 0.00001 0.00001 0.00005 -0.00003 -0.00006 -0.00006 0.00006 0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00006 0.00004 -0.00006 -0.00012 -0.00015 0.00028 -0.00012 -0.00017 -0.00017 0.00015 -0.00004 0.00004 -0.00002 0.00005 -0.00007 -0.00001 -0.00009 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00015 0.00002 0.00016 -0.00004 -0.00012 0.00002 -0.00003 0.00001 0.00003 0.00004 -0.00006 -0.00003 -0.00002 0.00004 -0.00001 -0.00006 0.00006 0.00005 -0.00004 -0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00005 0.00001 -0.00008 0.00007 -0.00009 -0.00010 0.00019 0.00001 0.00002 0.00008 -0.00004 -0.00015 -0.00015 0.00016 0.00016 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00005 -0.00010 0.00005 -0.00010 -0.00035 0.00056 -0.00210 0.00041 -0.00015 -0.00020 -0.00072 -0.00033 -0.00013 0.00038 0.00015 0.00011 0.00015 0.00021 -0.00011 -0.00005 -0.00005 0.00002 0.00011 0.00125 0.00047 0.00094 -0.00040 -0.00054 -0.00020 0.00007 0.00013 -0.00028 0.00022 0.00006 0.00059 -0.00025 -0.00034 0.00038 0.00034 -0.00071 -0.00007 -0.00011 0.00019 0.00002 -0.00071 0.00070 0.00033 -0.00030 -0.00003 0.00064 -0.00014 -0.00050 0.00147 0.00023 -0.00169 0.00069 0.00087 0.00392 -0.00212 -0.00041 -0.00037 0.00034 0.00038 0.00015 -0.00003 0.00066 0.00048 0.00011 0.00017 -0.00043 -0.00037 -0.00041 -0.00097 0.00012 -0.00044 -0.00024 -0.00014 -0.00006 0.00003 -0.00004 -0.00009 -0.00011 -0.00015 -0.00005 -0.00002 0.00000 0.00003 0.00008 0.00004 -0.00002 -0.00005 -0.00106 -0.00120 -0.00050 -0.00063 0.00224 -0.00471 0.00237 -0.00458 -0.00048 0.00040 -0.00182 0.00029 -0.00032 -0.00037 -0.00057 -0.00037 -0.00010 0.00036 0.00020 0.00005 0.00014 0.00011 -0.00013 -0.00006 -0.00009 0.00001 0.00012 0.00110 0.00049 0.00111 -0.00045 -0.00066 -0.00018 0.00004 0.00014 -0.00026 0.00026 0.00000 0.00057 -0.00027 -0.00030 0.00037 0.00028 -0.00065 -0.00002 -0.00015 0.00018 0.00004 -0.00071 0.00068 0.00029 -0.00030 0.00001 0.00065 -0.00022 -0.00043 0.00137 0.00012 -0.00150 0.00071 0.00089 0.00401 -0.00216 -0.00056 -0.00052 0.00049 0.00054 0.00015 -0.00003 0.00067 0.00049 0.00011 0.00017 -0.00044 -0.00037 -0.00042 -0.00099 0.00012 -0.00045 -0.00024 -0.00015 -0.00007 0.00003 -0.00005 -0.00010 -0.00011 -0.00016 -0.00005 -0.00002 0.00000 0.00003 0.00008 0.00005 -0.00002 -0.00006 -0.00109 -0.00122 -0.00051 -0.00065 0.00229 -0.00480 0.00242 -0.00467 3.65926 2.62627 2.77534 2.33476 2.43912 2.44053 2.80234 2.70062 2.67877 2.73759 2.67042 2.65236 2.06723 2.68284 2.65053 2.06535 2.59954 2.06897 2.06504 2.78635 2.14618 2.16948 2.05625 2.05745 2.07178 2.06242 2.14899 2.11033 2.04802 2.12484 2.07549 2.11947 2.08823 2.07229 2.07595 2.13494 2.07969 2.07943 2.12407 2.11030 2.07641 2.09647 2.07963 2.08052 2.12303 2.11293 2.02331 2.14695 2.04065 1.99019 2.25233 0.00051 -3.14096 -3.13873 -0.00154 -3.14154 0.00011 -0.00011 3.14154 -3.14148 -0.00002 0.00048 -3.14124 0.00007 -3.14146 3.14128 -0.00026 -0.00030 3.14089 -3.14151 -0.00032 3.14142 -0.00011 -0.00005 -3.14157 3.14159 -0.00006 -0.00006 3.14148 3.14152 -0.00004 -0.00001 -3.14157 0.00006 -3.14156 3.14159 -0.00004 3.14082 -0.00087 -0.00036 3.14113 -3.13996 -0.00343 0.00172 3.13826 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000560 0.000129 0.004228 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.926613e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 4 5 6 7 7 7 8 9 9 10 11 11 12 12 13 14 14 8 15 15 6 6 10 8 9 12 11 10 16 13 13 17 14 18 19 15 1.9366 1.3895 1.4696 1.2353 1.2909 1.2917 1.4832 1.4293 1.4176 1.4485 1.413 1.4035 1.0939 1.4196 1.4027 1.093 1.3757 1.0948 1.0927 1.4739 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003 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 A27 A28 A29 A30 A31 8 4 4 5 8 8 9 2 2 7 7 7 10 6 6 9 8 8 13 7 7 14 10 10 11 1 1 12 2 2 3 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 5 10 10 9 12 12 7 11 11 10 16 16 9 13 13 13 17 17 14 18 18 11 19 19 12 15 15 3 14 14 122.9389 124.2384 117.8403 117.9213 118.715 118.1654 123.1196 120.9278 117.328 121.7442 118.884 121.4521 119.6639 118.7123 118.9273 122.3604 119.1587 119.1513 121.69 120.9095 119.0103 120.0802 119.1378 119.2225 121.6398 121.0244 115.9397 123.0359 116.8424 114.0226 129.1349 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-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 = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 15 15 8 8 4 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 2 2 7 7 7 7 16 16 6 6 9 9 8 8 17 17 7 7 18 18 1 1 12 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 8 8 15 15 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 7 11 3 14 9 13 9 13 2 11 2 11 10 16 10 16 14 18 14 18 13 17 13 17 6 13 6 13 11 19 11 19 10 19 10 19 1 15 1 15 2 3 2 -0.0118 -180.0147 -180.0657 0.0358 -179.9646 0.036 -0.0346 179.9661 -180.0024 0.0007 -0.011 -180.0079 -0.0022 -180.0025 180.0069 0.0066 0.0068 180.0163 -180.0023 0.0073 180.0039 0.0021 0.0009 -180.0009 180.0027 0.0021 0.0031 180.0024 179.9989 -0.0012 -0.0004 -180.0005 -0.0011 -180.001 180.0008 0.0009 180.0181 0.0204 0.0084 180.0107 -180.0379 0.0788 -0.0401 -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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.00459999999987 AuxInfo=1/0/N:13,11,9,12,7,10,14,8,15,1,6,3,4,5,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:19BrOO1O1O1NC3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s2s7;s7;s6s9;s8;s7;s10s11;s1s12;s2s3s14;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.177280 0.000000 3.191095 2.195670 0.000000 8.881716 6.228927 8.365832 0.000000 7.875197 6.265309 8.155006 2.165109 0.000000 7.832257 5.591422 7.631575 1.218635 1.220189 0.000000 4.193200 2.420077 4.045026 4.725620 4.128947 3.768639 0.000000 4.680146 1.352341 3.450184 4.916377 4.928127 4.240457 1.417805 0.000000 5.354128 3.678387 5.446644 3.561590 2.722655 2.478209 1.407350 2.425755 0.000000 6.591533 4.116515 6.166041 2.307491 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-0.36631 -0.02059 -0.20915 -0.12127 0.06142 -0.09081 0.10817 -0.04813 -0.02953 0.07706 -0.06318 -0.04881 -0.06166 0.00856 -0.07289 0.00152 0.00837 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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0.80232 1.08633 1.21928 1.35709 0.26484 0.37290 0.52462 0.01102 0.01989 0.01546 1.13238 0.85920 0.95645 0.89378 1.00380 1.21134 1.22141 0.11824 0.37520 0.44961 1.13247 0.85913 0.98133 0.83405 1.15942 1.23607 1.00841 0.23637 0.32867 0.33680 1.13260 0.85892 0.98271 0.90621 1.14823 1.15710 1.04460 0.29336 0.30073 0.35208 1.13260 0.85893 0.98225 0.90568 1.37018 0.93294 1.04737 0.42701 0.17025 0.35397 1.15948 0.83052 0.90056 0.55649 1.02611 0.97541 0.98648 0.17443 0.06217 0.29346 1.17424 0.81394 0.75228 0.39169 0.92884 0.90252 0.82263 -0.15904 -0.27183 0.23492 1.17438 0.81376 0.77801 0.32971 0.81230 0.95047 0.79540 -0.00882 0.02617 0.18027 1.17434 0.81395 0.75119 0.60270 0.91809 0.96785 0.74259 0.16100 0.19165 0.20743 1.17433 0.81394 0.76373 0.37749 0.80329 0.93616 0.85651 -0.04901 -0.25676 0.22834 1.17432 0.81406 0.75140 0.54495 0.91388 0.95130 0.77784 -0.00171 0.14900 0.22997 1.17438 0.81391 0.75965 0.51260 0.91911 0.96295 0.73631 -0.08406 0.15747 0.18664 1.17438 0.81402 0.75556 0.58002 0.96274 0.92275 0.73239 0.12151 0.08429 0.20732 1.17436 0.81402 0.73781 0.70145 0.88851 0.85418 0.85534 -0.05094 0.09170 0.29169 1.17451 0.81384 0.80173 0.18774 0.81552 0.89503 0.78274 0.08613 0.11970 0.14031 0.50352 0.20205 0.50779 0.21166 0.50752 0.22003 0.50338 0.20290 -0.5224 -1.0098 -0.0006 1.1369 -127.1075 -89.2559 -92.9170 14.2985 0.0008 0.0022 -24.0141 13.8376 10.1765 14.2985 0.0008 0.0022 60.8701 57.1316 -0.0277 37.0758 0.3210 -0.0266 39.6545 18.8038 -0.0135 0.0070 -5383.1463 -996.4326 -97.9776 -4.1676 -0.0384 -151.3242 -0.0650 -0.0761 -0.0918 -995.0092 -773.4001 -202.2355 -0.0114 -0.0073 -92.3743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.00459999999987 AuxInfo=1/0/N:13,11,9,12,7,10,14,8,15,1,6,3,4,5,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:19BrOO1O1O1NC3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s2s7;s7;s6s9;s8;s7;s10s11;s1s12;s2s3s14;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.246474 0.000000 3.198137 2.307672 0.000000 9.022638 6.348884 8.584588 0.000000 7.941106 6.374389 8.326383 2.282785 0.000000 7.896907 5.654610 7.779548 1.290893 1.291670 0.000000 4.259689 2.452604 4.153448 4.806659 4.180987 3.782470 0.000000 4.767042 1.389547 3.590358 4.996765 5.006068 4.265594 1.429302 0.000000 5.413413 3.729407 5.568564 3.639798 2.763801 2.483976 1.417592 2.449373 0.000000 6.663800 4.171513 6.310410 2.377970 2.379624 1.483233 2.429332 2.782378 1.403543 0.000000 6.178881 2.393794 4.699748 4.176777 4.812266 3.784167 2.482882 1.413020 2.854122 2.433516 0.000000 2.896432 2.828456 3.671457 6.128834 5.137402 5.004088 1.448480 2.468897 2.520222 3.781337 3.781895 0.000000 7.009247 3.677671 5.972119 2.774608 3.658117 2.500470 2.848453 2.428062 2.473512 1.419636 1.402668 4.295254 0.000000 1.936649 2.468946 2.448838 7.263420 6.466560 6.220101 2.457173 2.830916 3.766761 4.885590 4.243382 1.375664 5.100001 0.000000 2.901751 1.469609 1.235348 7.456680 7.101577 6.595723 2.923248 2.512238 4.340217 5.141127 3.774126 2.505105 4.938638 1.473895 0.000000 5.533153 4.640225 6.251720 3.962039 2.415252 2.680465 2.196429 3.455069 1.093858 2.164742 3.947544 2.793851 3.454961 4.160620 5.018368 0.000000 6.747210 2.598468 4.761360 4.858417 5.794355 4.681719 3.461946 2.166983 3.946722 3.439110 1.092972 4.635713 2.184671 4.851069 4.068030 5.040319 0.000000 3.008099 3.923210 4.583447 6.371180 5.000840 5.146335 2.198856 3.458572 2.763572 4.155625 4.672847 1.094847 4.952586 2.144979 3.493868 2.588606 5.604603 0.000000 8.089170 4.574065 6.881543 2.425354 3.975059 2.692670 3.940531 3.432592 3.448137 2.173482 2.183927 5.387787 1.092709 6.171199 5.915562 4.333101 2.550042 6.025563 0.000000 1.1345413 0.1952917 0.1666123 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= 154 154 154 154 154 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4753 NPrTT= 24843 LenC2= 4348 LenP2D= 15244. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 4.43D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 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= 154 154 154 154 154 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -713.074788619426 -712.937142983777 0.137645635649 -713.294560750462 -0.357417766685 -713.245120394498 0.049440355964 -713.384565593282 -0.139445198784 -713.424838702941 -0.040273109660 -713.424348765246 0.000489937696 -713.423807901007 0.000540864238 -713.426521127362 -0.002713226355 -713.426527356855 -0.000006229493 -713.426527698255 -0.000000341401 -713.426527795247 -0.000000096992 -713.426527805781 -0.000000010534 -713.426527806925 -0.000000001144 -713.426527807150 -0.000000000225 -713.426527807176 -0.000000000025 -713.426527807169 0.000000000007 -713.426527807 17 7.025237478626e+02 -3.434252405296e+03 1.132667320998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049819. IVT= 96339 IEndB= 96339 NGot= 939524096 MDV= 858522198 LenX= 858522198 LenY= 858496476 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.05536422e-01 -3.97286981e-01 -2.39821927e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.017281987 -0.013536049 -0.000003328 -0.003443822 0.001162280 0.000009729 -0.077158647 0.023379412 0.000017008 0.069498688 0.069240337 -0.000016037 0.014042059 -0.096174258 0.000000777 -0.067309145 0.020267086 0.000029304 -0.001449687 -0.002316095 -0.000000029 0.019899179 0.006838272 0.000003961 0.004825720 -0.011723277 -0.000001852 -0.010923246 0.009540987 -0.000012118 -0.012940389 0.001517396 0.000002458 0.022932822 -0.006567575 0.000000035 0.022200749 -0.000471217 -0.000005530 -0.010462855 0.009224325 0.000017832 0.051921446 -0.011184618 -0.000040494 0.000644230 0.002790250 0.000000477 -0.000637678 -0.000184075 -0.000000576 -0.002160857 0.001130305 -0.000002609 -0.002196581 -0.002933487 0.000000993 0.096174258 0.025167537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -713.447939956745 -713.447972410887 -0.000032454142 -713.447961928408 0.000010482480 -713.447997292541 -0.000035364133 -713.448006872052 -0.000009579511 -713.448007870175 -0.000000998123 -713.448008045686 -0.000000175511 -713.448008062145 -0.000000016459 -713.448008063777 -0.000000001632 -713.448008063889 -0.000000000112 -713.448008063904 -0.000000000015 -713.448008063907 -0.000000000003 -713.448008064 12 7.015233893908e+02 -3.405102516954e+03 1.118767472191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=83049819. IVT= 96339 IEndB= 96339 NGot= 939524096 MDV= 858522198 LenX= 858522198 LenY= 858496476 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21699 0.79401 1.09320 1.19809 1.35715 0.28542 0.37110 0.53227 0.01117 0.01965 0.01601 1.13241 0.85922 0.95534 0.90266 0.98188 1.21030 1.22285 0.13454 0.38201 0.45472 1.13257 0.85905 0.98467 0.85911 1.09922 1.25726 1.00772 0.23145 0.36413 0.35142 1.13277 0.85881 0.99263 0.93049 1.11390 1.13273 1.03661 0.30939 0.32131 0.36817 1.13277 0.85881 0.99225 0.92960 1.36421 0.88022 1.03990 0.44619 0.18650 0.36990 1.15966 0.83047 0.89424 0.64697 0.99694 0.94923 0.96314 0.16315 0.06210 0.31248 1.17427 0.81394 0.75297 0.40934 0.92502 0.89933 0.81388 -0.15562 -0.27849 0.23466 1.17444 0.81379 0.77621 0.35471 0.79304 0.94317 0.79706 -0.01344 0.01640 0.18488 1.17435 0.81396 0.75241 0.60660 0.91062 0.96851 0.74022 0.15536 0.18813 0.20701 1.17437 0.81397 0.76489 0.37846 0.79399 0.93559 0.85087 -0.07861 -0.25311 0.22584 1.17434 0.81408 0.75173 0.55431 0.90508 0.95324 0.77283 0.00070 0.14414 0.23114 1.17440 0.81394 0.76021 0.52286 0.91025 0.96285 0.73341 -0.09155 0.16411 0.19443 1.17440 0.81403 0.75662 0.58624 0.95665 0.92082 0.72986 0.12743 0.08210 0.20719 1.17446 0.81403 0.74001 0.70872 0.87073 0.84049 0.83720 -0.02408 0.08353 0.28621 1.17459 0.81391 0.79950 0.22945 0.80914 0.87334 0.76983 0.06511 0.12769 0.15114 0.50384 0.19626 0.50701 0.21230 0.50815 0.21818 0.50448 0.19678 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O O O N C C C C C C C C C H H H H 0.104953 -0.235934 -0.146615 -0.196809 -0.200355 0.021618 0.410684 0.159750 -0.517182 0.393747 -0.301600 -0.144912 -0.355346 -0.331306 0.186300 0.299906 0.280688 0.273673 0.298741 0.00000 -1.19270845e-01 -3.02978290e-01 -1.18416626e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3032 -0.7701 -0.0030 0.8276 -130.5555 -89.0354 -93.5760 14.8971 0.0020 -0.0008 -26.1665 15.3535 10.8130 14.8971 0.0020 -0.0008 65.0047 60.2521 -0.0473 37.4742 2.2832 -0.0698 40.2631 19.6966 -0.0149 0.0167 -5619.8857 -1026.3819 -99.1580 7.8249 -0.0279 -153.2109 -0.0247 0.0117 -0.0406 -1019.5709 -801.7814 -208.5966 -0.0643 0.0094 -94.9105 0 -713.4480081 4.695E-9 2.612E-4 -19.4541688,11.4149882,8.0391806,11.0756166,0.0014547,-0.0006013 C01 [X(C9H4Br1N1O4)] -0.1192708 -0.3029783 -0.0011842 @ 0.000050957 0.000115055 -0.000004564 -0.000550998 -0.000520279 -0.000040208 -0.000350645 -0.000165893 -0.000090305 -0.000409852 -0.000108355 -0.000055368 -0.000292878 0.000396378 -0.000055576 0.000565236 -0.000173379 0.000158200 0.000066030 0.000114748 0.000003813 0.000132954 -0.000169776 -0.000024345 -0.000079322 0.000252206 -0.000006277 0.000339633 -0.000166966 -0.000040077 0.000190644 0.000065875 0.000002613 -0.000278597 0.000025817 0.000000932 -0.000207815 -0.000039943 -0.000004145 -0.000071681 -0.000549348 -0.000068920 0.000752498 0.000973611 0.000218441 0.000010804 -0.000032917 -0.000001000 -0.000024487 -0.000038170 0.000000379 0.000105447 0.000015053 0.000006414 0.000052072 0.000006284 -0.000000008 266.00459999999987 AuxInfo=1/0/N:13,11,9,12,7,10,14,8,15,1,6,3,4,5,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:19BrOO1O1O1NC3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s2s7;s7;s6s9;s8;s7;s10s11;s1s12;s2s3s14;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000223137 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H4BrNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.00459999999987 0 1 AuxInfo=1/0/N:13,11,9,12,7,10,14,8,15,1,6,3,4,5,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:19BrOO1O1O1NC3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s2s7;s7;s6s9;s8;s7;s10s11;s1s12;s2s3s14;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15349.inp" -scrdir="/scratch/" chk=000223137-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 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 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| 0.000877 0.000265 0.004224 0.001163 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -5.015458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 871.3636736797 159 371 159 52 52 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.00459999999987 AuxInfo=1/0/N:13,11,9,12,7,10,14,8,15,1,6,3,4,5,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:19BrOO1O1O1NC3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s2s7;s7;s6s9;s8;s7;s10s11;s1s12;s2s3s14;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.246473 0.000000 3.198137 2.307672 0.000000 9.022638 6.348884 8.584588 0.000000 7.941106 6.374389 8.326383 2.282785 0.000000 7.896907 5.654610 7.779549 1.290893 1.291669 0.000000 4.259689 2.452604 4.153448 4.806659 4.180987 3.782470 0.000000 4.767042 1.389547 3.590359 4.996764 5.006067 4.265594 1.429302 0.000000 5.413413 3.729407 5.568565 3.639797 2.763801 2.483976 1.417592 2.449373 0.000000 6.663799 4.171513 6.310410 2.377970 2.379624 1.483233 2.429331 2.782377 1.403542 0.000000 6.178881 2.393794 4.699748 4.176777 4.812266 3.784168 2.482881 1.413020 2.854122 2.433516 0.000000 2.896433 2.828455 3.671458 6.128833 5.137401 5.004088 1.448480 2.468897 2.520222 3.781336 3.781895 0.000000 7.009247 3.677671 5.972119 2.774608 3.658116 2.500470 2.848453 2.428061 2.473512 1.419636 1.402669 4.295253 0.000000 1.936649 2.468946 2.448838 7.263419 6.466560 6.220101 2.457173 2.830917 3.766761 4.885590 4.243383 1.375664 5.100001 0.000000 2.901752 1.469608 1.235348 7.456680 7.101577 6.595724 2.923248 2.512239 4.340217 5.141127 3.774126 2.505106 4.938639 1.473895 0.000000 5.533153 4.640225 6.251720 3.962038 2.415252 2.680464 2.196429 3.455068 1.093857 2.164741 3.947543 2.793851 3.454961 4.160620 5.018369 0.000000 6.747210 2.598468 4.761360 4.858417 5.794354 4.681719 3.461945 2.166983 3.946722 3.439110 1.092972 4.635713 2.184671 4.851069 4.068029 5.040318 0.000000 3.008099 3.923210 4.583447 6.371180 5.000841 5.146335 2.198856 3.458572 2.763572 4.155625 4.672848 1.094847 4.952587 2.144978 3.493869 2.588606 5.604603 0.000000 8.089169 4.574065 6.881543 2.425354 3.975059 2.692671 3.940530 3.432591 3.448136 2.173482 2.183927 5.387787 1.092708 6.171198 5.915562 4.333100 2.550042 6.025563 0.000000 C9H4BrNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.00459999999987 AuxInfo=1/0/N:13,11,9,12,7,10,14,8,15,1,6,3,4,5,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:19BrOO1O1O1NC3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s2s7;s7;s6s9;s8;s7;s10s11;s1s12;s2s3s14;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.1345413 0.1952917 0.1666123 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= 4753 NPrTT= 24843 LenC2= 4348 LenP2D= 15244. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 159 RedAO= T EigKep= 4.43D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 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= 154 154 154 154 154 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -713.075061383008 -712.792092111808 0.282969271200 -713.254572764841 -0.462480653033 -713.191903304392 0.062669460450 -713.416171999993 -0.224268695601 -713.431995679886 -0.015823679893 -713.441597357784 -0.009601677898 -713.447633009287 -0.006035651502 -713.448022302176 -0.000389292889 -713.448043445151 -0.000021142975 -713.448046280673 -0.000002835522 -713.448046947421 -0.000000666748 -713.448046995779 -0.000000048358 -713.448046998644 -0.000000002865 -713.448046999047 -0.000000000403 -713.448046999112 -0.000000000065 -713.448046999095 0.000000000018 -713.448046999 17 7.015234076029e+02 -3.405102717010e+03 1.118767588728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=83050075. IVT= 96595 IEndB= 96595 NGot= 939524096 MDV= 858521942 LenX= 858521942 LenY= 858496220 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523743 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=82959527. 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= 12720 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 58 vectors produced by pass 0 Test12= 9.27D-15 1.67D-09 XBig12= 1.08D+03 2.13D+01. AX will form 58 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.27D-15 1.67D-09 XBig12= 4.61D+02 5.44D+00. 57 vectors produced by pass 2 Test12= 9.27D-15 1.67D-09 XBig12= 2.18D+00 3.39D-01. 57 vectors produced by pass 3 Test12= 9.27D-15 1.67D-09 XBig12= 4.01D-03 1.09D-02. 55 vectors produced by pass 4 Test12= 9.27D-15 1.67D-09 XBig12= 1.14D-06 1.45D-04. 19 vectors produced by pass 5 Test12= 9.27D-15 1.67D-09 XBig12= 1.62D-10 2.16D-06. 2 vectors produced by pass 6 Test12= 9.27D-15 1.67D-09 XBig12= 8.23D-14 6.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 305 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.029 5.011 137.688 -0.004 -0.013 46.930 609.274 25.931 350.603 -0.017 -0.060 68.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT854.300S Sun Dec 3 21:57:20 2017 -18.86368 -18.81912 -18.81868 -18.79985 -14.23035 -10.07604 -10.03219 -10.01429 -10.00263 -9.98506 -9.98412 -9.97324 -9.97003 -9.96382 -1.12837 -1.05557 -0.99272 -0.97329 -0.85341 -0.82521 -0.77961 -0.76368 -0.72352 -0.68215 -0.64063 -0.61865 -0.59513 -0.55203 -0.51728 -0.50257 -0.48810 -0.48066 -0.46016 -0.45548 -0.44971 -0.43959 -0.42790 -0.41186 -0.39999 -0.39347 -0.38368 -0.36203 -0.34209 -0.33338 -0.30217 -0.28630 -0.28526 -0.27541 -0.27147 -0.27030 -0.25693 -0.24989 -0.15752 -0.14375 -0.08206 -0.08203 -0.07533 -0.00683 0.01736 0.03573 0.03882 0.04020 0.04515 0.06754 0.08878 0.09351 0.10494 0.12135 0.12761 0.13568 0.15768 0.16380 0.17388 0.18814 0.20853 0.21503 0.22314 0.23235 0.25525 0.25866 0.26706 0.26793 0.28875 0.30113 0.31102 0.31110 0.32322 0.32681 0.33025 0.34174 0.35841 0.36383 0.36391 0.37308 0.38029 0.40735 0.40746 0.41836 0.43917 0.44121 0.44587 0.47305 0.47652 0.47747 0.50325 0.51921 0.52130 0.53225 0.54723 0.57786 0.59348 0.61259 0.62926 0.65754 0.65940 0.69003 0.70282 0.72442 0.73286 0.77811 0.79684 0.79902 0.80766 0.84622 0.86287 0.88010 0.89697 0.92069 0.92761 0.96323 0.99412 1.01702 1.04491 1.08380 1.16124 1.18724 1.27507 1.29340 1.34644 1.39554 1.52971 1.65965 1.70585 1.73661 7.57370 22.19522 22.38573 22.46999 22.48584 22.53214 22.58707 22.65634 22.68042 22.72143 31.32530 41.42870 41.47734 41.51856 41.54003 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O O O N C C C C C C C C C H H H H 0.104919 -0.235902 -0.146633 -0.196823 -0.200358 0.021618 0.410894 0.159366 -0.517343 0.393923 -0.301605 -0.144765 -0.355319 -0.331318 0.186347 0.299965 0.280676 0.273643 0.298715 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O O O O N C C C C C C C C C 0.104919 -0.235902 -0.146633 -0.196823 -0.200358 0.021618 0.410894 0.159366 -0.217378 0.393923 -0.020929 0.128878 -0.056605 -0.331318 0.186347 0.00000 1.72231876e-01 -2.76211604e-01 1.18382881e-03 2.74028599e+02 5.01064528e+00 1.37688111e+02 -3.60722860e-03 -1.26783079e-02 4.69297299e+01 -0.7569 -0.0007 -0.0006 0.0004 3.7964 6.7286 52.0134 63.9667 84.3688 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 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