Gaussian 09 GINC-KIMIK2033 CBGUSER 000272375 EM64L-G09RevD.01 14-Mar-2018 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 377.9519999999998 0 1 AuxInfo=1/0/N:17,12,13,14,15,16,7,8,9,10,18,19,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24BrBrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s2s15s18;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10530.inp" -scrdir="/scratch/" chk=000272375.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 000272375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 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 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 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 18 18 19 11 6 6 16 8 9 12 10 14 11 13 11 15 17 20 16 21 18 22 19 23 17 24 19 1.9005 1.8969 1.199 1.2198 1.2181 1.481 1.4789 1.4306 1.3851 1.4296 1.3815 1.5067 1.3782 1.5111 1.3776 1.4069 1.0897 1.4163 1.098 1.4137 1.0916 1.4155 1.0953 1.399 1.0985 1.3928 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 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 5 8 8 9 7 7 10 7 7 11 8 8 11 3 3 9 7 7 17 9 9 16 8 8 18 10 10 19 6 6 13 12 12 16 1 1 14 2 2 15 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 16 16 16 17 17 17 18 18 18 19 19 19 5 16 16 9 12 12 10 14 14 11 13 13 11 15 15 9 10 10 17 20 20 16 21 21 18 22 22 19 23 23 13 17 17 16 24 24 14 19 19 15 18 18 125.2464 117.2681 117.4855 108.3697 130.706 120.9243 108.4365 130.8261 120.7374 109.5405 121.3135 129.1459 109.4173 121.3957 129.1869 128.0141 127.75 104.2359 118.3034 121.5309 120.1657 117.1929 122.1908 120.6163 117.8739 121.5275 120.5985 117.8328 121.1279 121.0393 118.836 119.1826 121.9815 120.2844 120.1459 119.5697 117.7684 120.9306 121.301 118.0093 121.1315 120.8592 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 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 4 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 7 7 13 13 7 7 11 11 8 8 15 15 8 8 11 11 7 7 20 20 9 9 21 21 8 8 22 22 10 10 23 23 6 6 13 13 1 1 14 14 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 13 17 13 17 10 14 10 14 11 13 11 13 17 20 17 20 11 15 11 15 18 22 18 22 3 10 3 10 16 21 16 21 3 9 3 9 19 23 19 23 16 24 16 24 6 17 6 17 1 19 1 19 2 18 2 18 12 24 12 24 2 15 2 15 -179.9826 0.016 0.0272 -179.9743 0.0002 179.9991 -179.9981 0.0008 0.0014 -179.9985 179.9998 0.0 179.9975 -0.0024 -0.0005 179.9996 -0.0016 179.9982 179.9993 -0.0008 -179.9984 0.0015 0.0005 -179.9997 -179.9994 -0.0023 0.0005 179.9976 0.0003 -179.9991 -179.9996 0.001 179.9995 0.0024 -0.0004 -179.9975 0.0002 179.9996 180.0 -0.0006 0.0009 -179.9982 -179.9992 0.0017 179.9986 0.0001 -0.0019 179.9995 -179.9993 0.0006 0.0009 -179.9993 -179.9984 0.0009 0.0021 -179.9986 -179.9992 -0.0001 -0.0007 179.9984 -0.0021 179.9986 179.998 -0.0013 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|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-06 142 144 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 24 24 24 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= 7503 NPrTT= 38610 LenC2= 6762 LenP2D= 22804. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 2.00D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00620 0.00649 0.01211 0.01434 0.01575 0.01621 0.01679 0.01716 0.01811 0.01990 0.02009 0.02047 0.02048 0.02062 0.02130 0.02136 0.02165 0.02181 0.02187 0.02213 0.09678 0.14580 0.15908 0.16000 0.16003 0.16007 0.18009 0.18311 0.19772 0.22478 0.23148 0.24008 0.24342 0.24790 0.24979 0.25000 0.25000 0.25000 0.25000 0.25001 0.25147 0.26252 0.28883 0.30620 0.31202 0.33837 0.33897 0.34168 0.34210 0.34644 0.34875 0.36348 0.38997 0.40910 0.41055 0.42675 0.43557 0.44774 0.46659 0.47513 0.47629 0.48611 0.50625 0.63991 0.95866 1.02943 RFO step: Lambda=-7.54737931D-06. 1 2 0.00130052 0.00000074 0.00000173 0.00000167 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.67202 3.67142 2.37662 2.43975 2.43728 2.80510 2.80297 2.70218 2.65843 2.69459 2.64955 2.84998 2.64243 2.84370 2.64353 2.67226 2.06760 2.67659 2.06591 2.68379 2.06592 2.68058 2.06696 2.67224 2.06611 2.68552 2.16944 2.05840 2.05534 1.89041 2.29280 2.09998 1.89551 2.29004 2.09764 1.90384 2.12850 2.25085 1.90556 2.12325 2.25438 2.22573 2.22799 1.82947 2.07129 2.12056 2.09134 2.03580 2.13557 2.11182 2.06965 2.12859 2.08495 2.06696 2.10636 2.10987 2.07361 2.06871 2.14086 2.08994 2.12215 2.07109 2.04432 2.12724 2.11162 2.05464 2.13129 2.09726 3.14149 -0.00021 0.00007 3.14155 0.00001 -3.14154 3.14156 0.00001 -0.00010 3.14153 3.14153 -0.00002 -3.14152 0.00004 0.00002 3.14159 0.00009 -3.14154 -3.14154 0.00002 3.14154 -0.00004 -0.00001 -3.14158 3.14132 0.00015 -0.00032 -3.14149 -0.00002 3.14158 -3.14157 0.00003 -3.14131 -0.00015 0.00032 3.14148 -0.00001 -3.14159 3.14154 -0.00003 0.00003 3.14156 -3.14154 -0.00001 3.14155 0.00007 -0.00005 -3.14152 -3.14159 -0.00001 -0.00001 3.14157 -3.14159 0.00000 -0.00002 3.14157 -3.14156 0.00010 -0.00008 3.14158 -0.00001 -3.14159 -3.14159 0.00001 0.00048 0.00053 0.00060 0.00060 0.00071 0.00046 0.00012 0.00016 0.00055 0.00002 0.00048 0.00044 0.00014 0.00038 0.00046 0.00019 0.00014 0.00032 -0.00001 0.00042 0.00012 0.00038 0.00004 0.00027 -0.00003 -0.00029 -0.00015 -0.00003 0.00018 -0.00003 0.00010 -0.00007 0.00008 0.00008 -0.00015 0.00007 -0.00005 -0.00003 0.00008 -0.00012 0.00004 0.00017 0.00003 -0.00020 0.00002 0.00009 -0.00012 0.00023 -0.00008 -0.00015 0.00018 -0.00001 -0.00017 0.00020 0.00000 -0.00019 0.00010 0.00010 -0.00020 0.00007 -0.00005 -0.00002 0.00042 -0.00037 -0.00005 0.00040 -0.00034 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00132 0.00144 0.00035 0.00013 0.00014 0.00287 0.00007 -0.00005 0.00056 -0.00013 0.00048 0.00076 0.00037 0.00072 0.00039 0.00038 0.00017 -0.00024 -0.00002 0.00023 0.00015 0.00022 0.00003 -0.00016 -0.00008 -0.00026 0.00045 -0.00041 -0.00008 -0.00003 0.00014 -0.00010 0.00020 0.00004 -0.00024 0.00018 0.00007 -0.00025 0.00008 0.00002 -0.00010 0.00031 0.00011 -0.00042 0.00009 0.00036 -0.00046 -0.00027 0.00031 -0.00004 0.00018 0.00041 -0.00059 0.00010 0.00054 -0.00065 -0.00036 -0.00028 0.00065 -0.00044 -0.00007 0.00051 0.00036 -0.00036 -0.00001 0.00038 -0.00032 -0.00006 -0.00185 -0.00182 0.00181 0.00184 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00003 0.00007 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00003 -0.00007 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00097 0.00102 0.00055 0.00081 0.00091 -0.00144 0.00014 0.00029 0.00056 0.00010 0.00051 0.00034 -0.00001 0.00015 0.00052 -0.00003 0.00019 0.00060 -0.00004 0.00042 0.00016 0.00032 0.00006 0.00064 -0.00002 -0.00040 -0.00105 0.00030 0.00075 -0.00012 0.00024 -0.00012 0.00005 0.00022 -0.00027 0.00011 -0.00017 0.00006 0.00014 -0.00030 0.00016 0.00022 -0.00004 -0.00018 0.00004 0.00020 -0.00024 0.00072 -0.00036 -0.00035 0.00039 -0.00011 -0.00028 0.00045 -0.00023 -0.00022 0.00055 0.00038 -0.00092 0.00046 -0.00003 -0.00043 0.00117 -0.00104 -0.00013 0.00113 -0.00098 -0.00015 0.00182 0.00194 -0.00183 -0.00171 -0.00001 -0.00017 0.00016 0.00000 0.00035 0.00022 0.00021 0.00008 -0.00022 -0.00014 -0.00003 0.00005 -0.00033 -0.00021 -0.00019 -0.00007 0.00020 0.00013 0.00003 -0.00004 0.00096 -0.00054 0.00110 -0.00040 -0.00004 0.00003 -0.00020 -0.00013 -0.00097 0.00053 -0.00111 0.00039 0.00006 -0.00003 0.00021 0.00013 -0.00004 0.00003 -0.00012 -0.00004 0.00009 -0.00003 0.00002 -0.00011 -0.00001 0.00002 0.00005 0.00009 -0.00004 -0.00001 0.00005 0.00008 -0.00005 -0.00012 0.00008 0.00000 0.00004 0.00001 0.00000 -0.00003 0.00229 0.00246 0.00091 0.00094 0.00104 0.00142 0.00020 0.00024 0.00112 -0.00003 0.00098 0.00110 0.00036 0.00086 0.00091 0.00034 0.00036 0.00037 -0.00006 0.00065 0.00031 0.00053 0.00010 0.00047 -0.00009 -0.00065 -0.00059 -0.00010 0.00068 -0.00015 0.00038 -0.00022 0.00025 0.00026 -0.00050 0.00029 -0.00010 -0.00019 0.00022 -0.00028 0.00006 0.00053 0.00008 -0.00060 0.00013 0.00056 -0.00069 0.00045 -0.00005 -0.00040 0.00057 0.00031 -0.00087 0.00055 0.00032 -0.00087 0.00018 0.00010 -0.00028 0.00002 -0.00010 0.00007 0.00153 -0.00140 -0.00013 0.00151 -0.00130 -0.00020 -0.00002 0.00013 -0.00002 0.00013 -0.00002 -0.00018 0.00016 -0.00001 0.00037 0.00023 0.00022 0.00008 -0.00023 -0.00015 -0.00004 0.00005 -0.00035 -0.00022 -0.00020 -0.00007 0.00021 0.00014 0.00003 -0.00004 0.00101 -0.00057 0.00116 -0.00042 -0.00002 0.00003 -0.00019 -0.00014 -0.00103 0.00056 -0.00117 0.00041 0.00006 -0.00003 0.00022 0.00014 -0.00006 0.00005 -0.00014 -0.00003 0.00008 -0.00008 0.00003 -0.00013 -0.00002 0.00002 0.00005 0.00009 -0.00004 -0.00001 0.00005 0.00008 -0.00004 -0.00014 0.00012 0.00001 0.00004 0.00001 0.00000 -0.00003 3.67431 3.67388 2.37752 2.44069 2.43832 2.80653 2.80318 2.70242 2.65955 2.69456 2.65053 2.85108 2.64279 2.84457 2.64443 2.67261 2.06796 2.67696 2.06585 2.68444 2.06623 2.68112 2.06705 2.67271 2.06602 2.68486 2.16886 2.05830 2.05602 1.89025 2.29318 2.09976 1.89576 2.29029 2.09714 1.90413 2.12840 2.25066 1.90578 2.12297 2.25444 2.22626 2.22806 1.82886 2.07142 2.12112 2.09064 2.03625 2.13551 2.11142 2.07021 2.12889 2.08408 2.06751 2.10668 2.10900 2.07380 2.06881 2.14058 2.08996 2.12205 2.07117 2.04585 2.12584 2.11149 2.05615 2.12999 2.09705 3.14147 -0.00008 0.00004 -3.14151 -0.00001 3.14146 -3.14147 0.00000 0.00027 -3.14142 -3.14144 0.00006 3.14143 -0.00011 -0.00002 -3.14155 -0.00026 3.14143 3.14144 -0.00005 -3.14144 0.00010 0.00002 3.14156 -3.14085 -0.00042 0.00085 3.14128 -0.00005 -3.14158 3.14143 -0.00011 3.14085 0.00041 -0.00085 -3.14129 0.00004 3.14157 -3.14143 0.00010 -0.00003 -3.14158 3.14151 -0.00004 -3.14155 0.00000 -0.00002 3.14153 3.14158 0.00002 0.00004 -3.14152 3.14156 -0.00001 0.00004 -3.14153 3.14159 -0.00004 0.00004 3.14159 0.00003 -3.14158 3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000713 0.000192 0.007341 0.001301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.152541e-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 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 17 18 18 19 11 6 6 16 8 9 12 10 14 11 13 11 15 17 20 16 21 18 22 19 23 17 24 19 1.9431 1.9428 1.2577 1.2911 1.2898 1.4844 1.4833 1.4299 1.4068 1.4259 1.4021 1.5081 1.3983 1.5048 1.3989 1.4141 1.0941 1.4164 1.0932 1.4202 1.0932 1.4185 1.0938 1.4141 1.0933 1.4211 -DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0007|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 5 8 8 9 7 7 10 7 7 11 8 8 11 3 3 9 7 7 17 9 9 16 8 8 18 10 10 19 6 6 13 12 12 16 1 1 14 2 2 15 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 16 16 16 17 17 17 18 18 18 19 19 19 5 16 16 9 12 12 10 14 14 11 13 13 11 15 15 9 10 10 17 20 20 16 21 21 18 22 22 19 23 23 13 17 17 16 24 24 14 19 19 15 18 18 124.2998 117.9378 117.7624 108.3124 131.3676 120.32 108.6047 131.2094 120.1859 109.0818 121.9542 128.964 109.1803 121.6532 129.1666 127.5249 127.6542 104.8208 118.676 121.4992 119.8248 116.6428 122.3589 120.9982 118.582 121.959 119.459 118.4279 120.6856 120.8865 118.8093 118.5284 122.6622 119.7447 121.5903 118.6649 117.1311 121.8818 120.9872 117.722 122.114 120.1639 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 4 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 7 7 13 13 7 7 11 11 8 8 15 15 8 8 11 11 7 7 20 20 9 9 21 21 8 8 22 22 10 10 23 23 6 6 13 13 1 1 14 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 16 16 16 16 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 13 17 13 17 10 14 10 14 11 13 11 13 17 20 17 20 11 15 11 15 18 22 18 22 3 10 3 10 16 21 16 21 3 9 3 9 19 23 19 23 16 24 16 24 6 17 6 17 1 19 1 19 2 18 2 18 12 24 12 24 2 15 2 179.9944 -0.0119 0.0038 -180.0025 0.0004 180.0028 -180.0021 0.0003 -0.0058 -180.0035 -180.0036 -0.0013 180.004 0.0024 0.0012 -180.0004 0.0051 180.0032 180.003 0.0011 -180.0031 -0.0021 -0.0004 180.0005 -180.0158 0.0086 -0.0183 180.0061 -0.0013 -180.001 180.0015 0.0018 180.0161 -0.0084 0.0182 -180.0062 -0.0009 180.0004 -180.0033 -0.002 0.0015 -180.002 180.0031 -0.0005 -180.0023 0.0042 -0.0027 180.0039 180.0001 -0.0004 -0.0008 -180.0013 180.0004 0.0 -0.0009 -180.0012 180.0021 0.0056 -0.0044 179.9991 -0.0003 -180.0 180.0002 -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|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.9519999999998 AuxInfo=1/0/N:17,12,13,14,15,16,7,8,9,10,18,19,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24BrBrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s2s15s18;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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3.672651 2.448105 3.737003 1.377573 2.609890 4.981708 5.067491 2.853318 0.000000 8.183374 8.765605 4.503897 2.310083 2.311304 1.480990 2.769161 4.226343 2.385198 4.701858 3.841405 2.433486 1.416277 5.343387 6.077441 0.000000 7.414450 8.509690 5.196158 2.725454 3.567448 2.484184 2.397008 3.829982 2.787351 4.705022 4.275561 1.406898 2.462119 4.668929 6.052627 1.399034 0.000000 1.900459 2.875703 5.181793 8.703731 8.711414 8.079536 3.829743 2.394436 4.699143 2.773181 4.266598 4.674196 6.048181 1.413724 2.442533 6.598551 6.037223 0.000000 2.876208 1.896868 4.506148 9.142797 8.817091 8.362198 4.240001 2.783373 4.711509 2.392122 3.851000 5.359751 6.087568 2.446292 1.415516 6.905226 6.613084 1.392771 0.000000 5.571067 7.309335 5.722383 4.790013 5.700593 4.652694 2.164384 2.925774 3.447534 4.256763 4.562923 1.089724 3.948384 3.131496 5.372432 3.420419 2.169715 4.538973 5.471139 0.000000 8.656613 8.376284 2.999072 3.922063 2.433828 2.712734 3.457491 4.529699 2.171898 4.303129 2.924091 3.956494 1.097960 5.885886 5.527730 2.189807 3.452932 6.838954 6.695222 5.046155 0.000000 2.949645 5.057477 5.720338 7.253689 7.742865 6.879485 2.925233 2.162694 4.256334 3.443904 4.562168 3.130716 5.372413 1.091607 3.944888 5.455686 4.530548 2.182039 3.433294 2.622007 6.374192 0.000000 5.067509 2.963972 2.977998 8.977833 8.140747 7.987183 4.515513 3.447394 4.283543 2.158105 2.907956 5.875486 5.507989 3.948624 1.095305 6.668659 6.829924 3.437375 2.191405 6.363951 5.770958 5.040192 0.000000 8.043127 9.425531 6.287817 2.406319 3.892473 2.684561 3.397963 4.760925 3.885556 5.744706 5.373372 2.176788 3.448831 5.426449 7.070588 2.163528 1.098515 6.830466 7.532008 2.506177 4.346864 5.098823 7.886610 0.000000 0.5869605 0.0978858 0.0838949 -10.00252 -9.99870 -9.98817 -9.96632 -9.96259 -9.96001 -9.95964 -9.95873 -9.95750 -9.95420 -9.95179 -9.95054 -1.18578 -1.02042 -1.01607 -0.86889 -0.84871 -0.81287 -0.79286 -0.76885 -0.74626 -0.72425 -0.71362 -0.65629 -0.64561 -0.59682 -0.58321 -0.56204 -0.53534 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178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80916 -18.80829 -18.79409 -14.23404 -10.02246 -10.00252 -9.99870 -9.98817 -9.96632 -9.96259 -9.96001 -9.95964 -9.95873 -9.95750 -9.95420 -9.95179 -9.95054 -1.18578 -1.02042 -1.01607 -0.86889 -0.84871 -0.81287 -0.79286 -0.76885 -0.74626 -0.72425 -0.71362 -0.65629 -0.64561 -0.59682 -0.58321 -0.56204 -0.53534 -0.51562 -0.50687 -0.49127 -0.48891 -0.46415 -0.45396 -0.44205 -0.43968 -0.43447 -0.43167 -0.43117 -0.40753 -0.39191 -0.38980 -0.37383 -0.37342 -0.35671 -0.35191 -0.32962 -0.31346 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7.369458 4.885318 4.180494 4.821905 3.793308 1.406780 2.633852 2.460643 3.744244 3.728427 0.000000 7.889580 7.959974 3.154768 3.654507 2.769522 2.497190 2.473139 3.698707 1.398313 3.761364 2.623357 2.880296 0.000000 2.882665 4.282779 4.875419 7.467269 7.646805 6.870271 2.627953 1.402082 3.738645 2.451437 3.718351 3.336702 5.028561 0.000000 4.273248 2.889768 3.157875 8.484447 7.855607 7.518678 3.698110 2.466512 3.763010 1.398894 2.623061 5.031246 5.109147 2.865076 0.000000 8.264632 8.863457 4.542226 2.380342 2.377070 1.484397 2.790739 4.250771 2.395353 4.721233 3.852048 2.446125 1.416390 5.393289 6.117531 0.000000 7.495059 8.629121 5.258833 2.766508 3.647247 2.491601 2.426498 3.865038 2.807222 4.736682 4.296941 1.414100 2.483480 4.726409 6.106882 1.414086 0.000000 1.943149 2.954603 5.246605 8.815143 8.818319 8.139773 3.865171 2.426536 4.734260 2.798526 4.286277 4.732808 6.106042 1.420200 2.461210 6.655387 6.102099 0.000000 2.951677 1.942832 4.553667 9.265307 8.914127 8.424402 4.283315 2.822662 4.749811 2.420404 3.869926 5.430197 6.144764 2.472797 1.418504 6.964416 6.687311 1.421114 0.000000 5.644633 7.442734 5.794063 4.827517 5.784337 4.666368 2.187363 2.964207 3.462467 4.289688 4.580167 1.094125 3.974374 3.190883 5.429314 3.437151 2.176186 4.604725 5.551845 0.000000 8.739067 8.450451 3.020886 4.000467 2.451665 2.719159 3.474818 4.547426 2.187878 4.320552 2.942373 3.973418 1.093233 5.926001 5.561008 2.190036 3.471068 6.887977 6.740889 5.067440 0.000000 2.948334 5.131486 5.789150 7.367146 7.871258 6.951389 2.963934 2.187163 4.291016 3.455956 4.575680 3.195967 5.436143 1.093240 3.958097 5.523743 4.603949 2.176994 3.455892 2.697822 6.428650 0.000000 5.142856 2.987686 2.995428 9.075107 8.192580 8.017449 4.531672 3.458410 4.299766 2.171398 2.916271 5.915294 5.535726 3.958828 1.093787 6.695118 6.872987 3.457659 2.191223 6.412553 5.791341 5.051880 0.000000 8.139257 9.558954 6.341786 2.400131 3.950726 2.669848 3.431516 4.805253 3.899633 5.779119 5.390123 2.194285 3.454850 5.499988 7.129591 2.162937 1.093340 6.910020 7.617596 2.531063 4.347638 5.194792 7.931758 0.000000 0.5587609 0.0957987 0.0817780 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= 196 196 196 196 196 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7503 NPrTT= 38610 LenC2= 6744 LenP2D= 22667. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 2.07D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -804.126333392872 -803.538831581136 0.587501811736 -802.187735440400 1.351096140736 -804.298444101954 -2.110708661555 -804.418460763085 -0.120016661130 -804.412342730407 0.006118032677 -804.434454622738 -0.022111892330 -804.486454511716 -0.051999888978 -804.486708969837 -0.000254458121 -804.486880077047 -0.000171107210 -804.486906392470 -0.000026315423 -804.486907433228 -0.000001040758 -804.486907610895 -0.000000177667 -804.486907659051 -0.000000048155 -804.486907688717 -0.000000029667 -804.486907708461 -0.000000019743 -804.486907711936 -0.000000003475 -804.486907712233 -0.000000000297 -804.486907712302 -0.000000000070 -804.486907712290 0.000000000013 -804.486907712 20 7.842769510005e+02 -4.287210769404e+03 1.487986152638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522802. IVT= 143434 IEndB= 143434 NGot= 939524096 MDV= 729183907 LenX= 729183907 LenY= 729142662 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.40523395e+00 1.30329847e+00 9.54248150e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.010820987 0.015271647 0.000000831 -0.018172208 -0.009301561 0.000000641 0.008358703 -0.088889821 -0.000004184 0.052591149 0.081791032 0.000037696 0.034340354 -0.092043835 -0.000031204 -0.070550358 0.009449870 -0.000014472 -0.011111093 -0.013299436 0.000000755 0.011823190 -0.013104244 -0.000000325 -0.010768879 0.007866687 -0.000002706 0.013708076 0.007655624 -0.000003714 -0.010232034 0.082954741 0.000009645 0.003334524 0.009207084 -0.000001361 0.016882014 -0.008047346 -0.000002787 -0.003019246 0.008777700 0.000000080 -0.009535456 -0.007834689 -0.000000741 -0.010869956 -0.006166054 0.000008586 0.007070172 0.014471625 0.000002780 0.007117843 0.010677888 -0.000000196 0.003250931 -0.013680723 -0.000000093 -0.000524396 0.003047952 0.000000409 -0.000762300 0.002536793 0.000000103 -0.001548955 0.001511570 -0.000000005 -0.000250295 0.000951646 0.000000628 -0.000310793 -0.003804150 -0.000000365 0.092043835 0.024276544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.508228143795 -804.508344202938 -0.000116059144 -804.508305993012 0.000038209926 -804.508361411670 -0.000055418658 -804.508369474836 -0.000008063165 -804.508370968994 -0.000001494158 -804.508371184292 -0.000000215298 -804.508371227608 -0.000000043316 -804.508371229872 -0.000000002264 -804.508371229973 -0.000000000101 -804.508371229988 -0.000000000015 -804.508371230003 -0.000000000015 -804.508371230 12 7.832056421635e+02 -4.255517653094e+03 1.472851077794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522802. IVT= 143434 IEndB= 143434 NGot= 939524096 MDV= 729183907 LenX= 729183907 LenY= 729142662 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813419 -18.813063 -18.795193 -14.224483 -10.026597 -10.012053 -10.008137 -9.998027 -9.974376 -9.970734 -9.966911 -9.965784 -9.965294 -9.963883 -9.961805 -9.960121 -9.959049 -1.123362 -0.987306 -0.968177 -0.867087 -0.844477 -0.810854 -0.788730 -0.767095 -0.746468 -0.724800 -0.715008 -0.658839 -0.648471 -0.600679 -0.586264 -0.563393 -0.539688 -0.504701 -0.494207 -0.488793 -0.482623 -0.461911 -0.452039 -0.443057 -0.441503 -0.434225 -0.429601 -0.427225 -0.404359 -0.391094 -0.386144 -0.374182 -0.366654 -0.359298 -0.355139 -0.328369 -0.312789 -0.296844 -0.285499 -0.283548 -0.277412 -0.271020 -0.270049 -0.264075 -0.251425 -0.242515 -0.240797 -0.161790 -0.146643 -0.104070 -0.095474 -0.081551 -0.050720 -0.048552 -0.025789 0.011208 0.031045 0.032547 0.040287 0.048752 0.050108 0.055314 0.071403 0.080645 0.086985 0.089207 0.107425 0.119568 0.124856 0.132660 0.135905 0.153089 0.155987 0.162941 0.186092 0.189696 0.200792 0.219047 0.223434 0.235733 0.243819 0.251260 0.253480 0.263075 0.271123 0.273894 0.281127 0.290877 0.295879 0.300337 0.311933 0.315680 0.324933 0.333602 0.340797 0.343455 0.347003 0.349809 0.353055 0.357864 0.359432 0.361425 0.368494 0.373574 0.393034 0.407307 0.409023 0.418002 0.420768 0.429030 0.431457 0.441308 0.452718 0.459266 0.460134 0.487022 0.492630 0.493435 0.507866 0.513811 0.517328 0.532574 0.544786 0.553138 0.567937 0.587700 0.598035 0.611552 0.621786 0.652955 0.664985 0.671891 0.702997 0.723129 0.744695 0.749515 0.757002 0.779156 0.796743 0.806839 0.827755 0.857008 0.867107 0.884662 0.916826 0.925921 0.950473 0.980500 0.984457 0.999650 1.026388 1.034872 1.068843 1.116698 1.141678 1.152306 1.184480 1.204174 1.251059 1.325240 1.330803 1.372852 1.406607 1.537510 1.678685 1.747734 7.205612 8.774170 22.191926 22.384808 22.453636 22.531031 22.553319 22.565775 22.589646 22.637781 22.665267 22.685556 22.695588 22.744142 22.771236 31.332854 41.436330 41.518348 41.548391 29.116672 29.116742 29.116584 22.046693 15.954327 15.957066 15.956947 15.954372 15.952178 15.951755 15.953490 15.954300 15.953219 15.952765 15.954179 15.951048 15.950937 2.497342 2.653912 2.817626 1.482031 1.398721 1.376025 0.813065 1.328134 1.612246 1.526529 1.601449 1.882550 1.610705 1.771505 1.568229 1.451865 1.726747 1.959185 1.656650 1.423799 1.696419 1.825940 1.830844 1.394843 1.345985 1.556692 1.473308 1.039909 2.052058 1.469032 1.027991 1.453098 1.389860 1.466978 1.564465 1.120205 0.911709 0.755347 1.658760 1.186341 1.987499 0.809599 2.370854 1.122988 2.587348 1.203398 2.349764 1.968195 2.144857 1.643940 1.387934 1.529434 1.586299 1.694111 1.913818 0.360292 0.539014 0.196550 2.049624 0.457889 0.677054 0.843567 1.617652 1.590939 1.809475 1.254414 1.287774 1.396597 1.988914 1.512959 1.281616 1.845374 2.221556 2.015677 1.405479 1.701276 2.132717 1.239917 2.004016 1.419111 1.656367 2.292950 1.289443 1.304934 1.954747 1.452349 1.479868 1.622975 1.359688 1.854599 1.359854 2.150835 1.724423 1.576025 1.968348 1.492599 1.659142 1.493208 1.689167 2.007964 2.154164 1.416379 2.017523 2.223660 1.945411 1.241235 1.943202 1.490941 1.687048 1.522854 2.031266 1.858610 1.359567 1.902698 1.070216 2.110065 1.533260 2.422086 1.578649 2.384875 2.605178 2.745644 1.905330 2.721948 2.744106 2.721324 2.757079 2.986487 2.203207 2.359651 2.636439 2.447991 2.262867 2.344954 2.443164 2.271549 2.569989 2.135021 2.195380 2.487485 2.294643 2.289253 2.567069 2.708995 2.769938 2.844142 2.961673 2.711031 2.889661 2.916502 2.957732 2.764944 2.903602 2.912589 2.988284 3.009436 2.902508 3.002813 2.757415 2.976687 2.925498 3.767981 2.994333 4.850015 5.171929 5.356215 3.310997 3.693960 57.405606 57.403352 57.410876 57.409124 57.400737 57.408635 57.404488 57.397616 57.389842 57.389893 57.403151 57.387314 57.380754 80.066804 105.851682 105.841966 105.837941 7.832056421635D+02 PT1692S 2018-03-14T16:58:01.000+01:00 Mulliken charges: 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 Br Br O O O N C C C C C C C C C C C C C H H H H H 0.099777 0.101420 -0.091455 -0.180399 -0.171868 0.034813 0.303712 0.317652 0.239169 0.198614 -0.276403 -0.370384 -0.566981 -0.339218 -0.370036 0.376845 -0.385614 -0.176349 -0.196124 0.260941 0.325716 0.274795 0.300894 0.290481 0.00000 -10.01205 -10.00814 -9.99803 -9.97438 -9.97073 -9.96691 -9.96578 -9.96529 -9.96388 -9.96180 -9.96012 -9.95905 -1.12336 -0.98731 -0.96818 -0.86709 -0.84448 -0.81085 -0.78873 -0.76709 -0.74647 -0.72480 -0.71501 -0.65884 -0.64847 -0.60068 -0.58626 -0.56339 -0.53969 -0.50470 -0.49421 -0.48879 -0.48262 -0.46191 -0.45204 -0.44306 -0.44150 -0.43422 -0.42960 -0.42723 -0.40436 -0.39109 -0.38614 -0.37418 -0.36665 -0.35930 -0.35514 -0.32837 -0.31279 -0.29684 -0.28550 -0.28355 -0.27741 -0.27102 -0.27005 -0.26408 -0.25143 -0.24251 -0.24080 -0.16179 -0.14664 -0.10407 -0.09547 -0.08155 -0.05072 -0.04855 -0.02579 0.01121 0.03104 0.03255 0.04029 0.04875 0.05011 0.05531 0.07140 0.08064 0.08698 0.08921 0.10743 0.11957 0.12486 0.13266 0.13590 0.15309 0.15599 0.16294 0.18609 0.18970 0.20079 0.21905 0.22343 0.23573 0.24382 0.25126 0.25348 0.26307 0.27112 0.27389 0.28113 0.29088 0.29588 0.30034 0.31193 0.31568 0.32493 0.33360 0.34080 0.34346 0.34700 0.34981 0.35305 0.35786 0.35943 0.36143 0.36849 0.37357 0.39303 0.40731 0.40902 0.41800 0.42077 0.42903 0.43146 0.44131 0.45272 0.45927 0.46013 0.48702 0.49263 0.49344 0.50787 0.51381 0.51733 0.53257 0.54479 0.55314 0.56794 0.58770 0.59804 0.61155 0.62179 0.65296 0.66499 0.67189 0.70300 0.72313 0.74470 0.74951 0.75700 0.77916 0.79674 0.80684 0.82775 0.85701 0.86711 0.88466 0.91683 0.92592 0.95047 0.98050 0.98446 0.99965 1.02639 1.03487 1.06884 1.11670 1.14168 1.15231 1.18448 1.20417 1.25106 1.32524 1.33080 1.37285 1.40661 1.53751 1.67868 1.74773 7.20561 8.77417 22.19193 22.38481 22.45364 22.53103 22.55332 22.56577 22.58965 22.63778 22.66527 22.68556 22.69559 22.74414 22.77124 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0.86257 -2.22917 -0.52087 -0.33052 1.21487 1.13979 -0.00098 1.23682 0.30275 0.00028 0.37198 0.75212 0.00018 0.45969 0.26651 0.10958 -0.22550 0.11312 1.66056 -1.00353 0.34666 1.34510 -0.30160 1.02086 -0.19793 -0.35473 -1.30066 -0.98957 1.00400 -0.21101 -1.39949 -0.01762 1.63311 2.34031 0.94275 0.07836 -0.60639 -1.44797 -3.07207 -0.08894 -0.03829 -0.07958 -0.09357 0.14621 -0.06186 0.01263 0.09523 -0.02141 -0.00333 0.15094 -0.10646 0.07075 0.01332 0.03032 0.04142 -0.02567 -0.08223 -0.06759 0.02132 -0.00381 0.01158 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21642 0.79270 1.15923 1.13768 1.35330 0.33607 0.33345 0.53781 0.01425 0.00864 0.01577 1.21637 0.79264 0.96597 1.32851 1.35536 0.19304 0.47586 0.53863 0.00908 0.01335 0.01588 1.13257 0.85908 0.98246 0.86446 1.34777 1.06563 0.94097 0.39747 0.20267 0.33608 1.13276 0.85881 0.99198 0.92930 1.22417 1.02155 1.03949 0.37076 0.26325 0.37030 1.13277 0.85881 0.99281 0.92970 1.31189 0.93626 1.03570 0.41538 0.21310 0.36713 1.15966 0.83046 0.89408 0.64760 1.00329 0.94360 0.96303 0.17567 0.04832 0.31266 1.17437 0.81369 0.75720 0.46914 0.91262 0.93628 0.74953 -0.12039 -0.19296 0.21016 1.17433 0.81373 0.75436 0.44376 0.91167 0.92818 0.77478 -0.10679 -0.22431 0.21810 1.17432 0.81370 0.74846 0.49007 0.92582 0.90499 0.78703 -0.08562 -0.23835 0.23673 1.17432 0.81372 0.75149 0.46978 0.91937 0.91188 0.78865 -0.02399 -0.25114 0.23253 1.17459 0.81365 0.78967 0.33898 0.92135 0.87318 0.68610 0.42954 0.09021 0.17279 1.17435 0.81402 0.74900 0.57483 0.91469 0.94858 0.76066 0.05791 0.13884 0.23059 1.17436 0.81388 0.75332 0.63002 0.93189 0.96487 0.71979 0.17216 0.20799 0.18266 1.17434 0.81394 0.75124 0.55457 0.89344 0.96023 0.77068 -0.00325 0.20079 0.21050 1.17437 0.81390 0.75517 0.57692 0.91054 0.96187 0.74228 0.01799 0.21567 0.18735 1.17439 0.81395 0.76712 0.37017 0.77532 0.95335 0.84292 -0.07177 -0.26521 0.22844 1.17441 0.81400 0.75848 0.57090 0.94156 0.93822 0.72227 0.12764 0.11814 0.20689 1.17452 0.81393 0.74365 0.70075 0.85954 0.85127 0.81284 0.01413 -0.05642 0.25791 1.17449 0.81396 0.74017 0.70737 0.80181 0.90638 0.82382 -0.00007 -0.03885 0.26192 0.51336 0.22674 0.50182 0.16636 0.51073 0.21428 0.50670 0.18857 0.50493 0.20054 Mulliken charges: 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 Br Br O O O N C C C C C C C C C C C C C H H H H H 0.094681 0.095298 -0.129164 -0.202369 -0.193547 0.021625 0.290366 0.312196 0.242839 0.213391 -0.290038 -0.363468 -0.550944 -0.326483 -0.356058 0.411314 -0.372509 -0.172105 -0.190995 0.259901 0.331819 0.274985 0.304732 0.294533 0.00000 -1.57416990e+00 1.41994267e+00 2.82943722e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0011 3.6091 0.0007 5.3884 -155.0893 -125.7236 -126.8773 3.1944 0.0025 -0.0004 -19.1926 10.1731 9.0194 3.1944 0.0025 -0.0004 85.9749 13.4814 0.0233 79.0280 -22.8982 0.0219 109.9694 -18.3041 0.0125 0.0004 -10914.3486 -1751.9641 -144.2405 163.3739 0.1458 148.7297 -0.0285 0.0368 -0.0240 -1886.9962 -1683.9197 -321.9923 0.0047 0.0190 51.6700 0 -804.5083712 6.498E-9 2.028E-4 -14.2692106,7.5634854,6.7057252,2.3749381,0.0018938,-0.0002804 C01 [X(C13H5Br2N1O3)] -1.5741699 1.4199427 0.0002829 @ -0.000490316 0.000196196 0.000000148 -0.000564354 0.000028106 -0.000000217 -0.000010221 -0.000603120 0.000019160 0.000373106 0.000458557 0.000007562 0.000388202 -0.000620616 0.000006945 -0.000315586 0.000013567 -0.000023387 -0.000276522 -0.000211975 -0.000001549 0.000368284 -0.000253674 -0.000000481 0.000082988 0.000164268 0.000021621 0.000185797 0.000289064 0.000020506 0.000066514 -0.000105787 -0.000057836 0.000125644 0.000272678 -0.000002309 -0.000260458 -0.000048048 -0.000001276 0.000087386 -0.000069790 -0.000001438 0.000108605 -0.000016810 0.000002125 0.000186608 0.000046803 0.000014169 -0.000016265 0.000178340 -0.000005660 -0.000051864 -0.000309799 -0.000000288 0.000122510 0.000301356 -0.000000866 0.000045140 0.000165723 0.000000778 0.000020724 0.000021677 0.000000303 -0.000047489 0.000133180 0.000000238 -0.000102173 -0.000014697 0.000000043 -0.000026260 -0.000015200 0.000001708 377.9519999999998 AuxInfo=1/0/N:17,12,13,14,15,16,7,8,9,10,18,19,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24BrBrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s2s15s18;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000272375 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H5Br2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.9519999999998 0 1 AuxInfo=1/0/N:17,12,13,14,15,16,7,8,9,10,18,19,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24BrBrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s2s15s18;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11013.inp" -scrdir="/scratch/" chk=000272375-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 000272375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 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 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| 0.000634 0.000209 0.011211 0.002568 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.238717e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1194.9525707904 202 466 202 64 64 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.9519999999998 AuxInfo=1/0/N:17,12,13,14,15,16,7,8,9,10,18,19,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24BrBrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s2s15s18;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.480247 0.000000 7.185697 5.913869 0.000000 10.260217 11.186447 6.798155 0.000000 10.529402 10.721873 5.471903 2.281883 0.000000 9.734672 10.307568 5.587539 1.291060 1.289751 0.000000 5.510549 6.219669 3.610192 4.999301 5.019503 4.274963 0.000000 4.198573 4.765155 3.606026 6.482362 6.392555 5.733378 1.483268 0.000000 6.558368 6.583293 2.483300 4.775472 4.165302 3.757106 1.429932 2.361695 0.000000 4.741140 4.199068 2.481626 7.085840 6.526423 6.133352 2.362806 1.425916 2.387477 0.000000 6.223292 5.512441 1.257651 6.216286 5.290980 5.114831 2.393579 2.389072 1.508142 1.504824 0.000000 6.081341 7.369458 4.885318 4.180494 4.821905 3.793308 1.406780 2.633852 2.460643 3.744245 3.728427 0.000000 7.889580 7.959974 3.154768 3.654506 2.769522 2.497189 2.473139 3.698708 1.398314 3.761364 2.623357 2.880296 0.000000 2.882664 4.282778 4.875419 7.467270 7.646806 6.870271 2.627953 1.402081 3.738645 2.451437 3.718351 3.336702 5.028562 0.000000 4.273247 2.889768 3.157876 8.484447 7.855607 7.518678 3.698110 2.466512 3.763010 1.398894 2.623061 5.031246 5.109147 2.865076 0.000000 8.264631 8.863457 4.542226 2.380342 2.377070 1.484397 2.790739 4.250771 2.395353 4.721234 3.852048 2.446124 1.416391 5.393289 6.117531 0.000000 7.495058 8.629120 5.258833 2.766508 3.647248 2.491601 2.426498 3.865038 2.807223 4.736683 4.296941 1.414100 2.483480 4.726409 6.106882 1.414086 0.000000 1.943148 2.954602 5.246605 8.815143 8.818320 8.139773 3.865171 2.426536 4.734260 2.798526 4.286277 4.732809 6.106043 1.420200 2.461211 6.655387 6.102099 0.000000 2.951677 1.942832 4.553667 9.265306 8.914127 8.424401 4.283315 2.822662 4.749810 2.420403 3.869926 5.430197 6.144764 2.472797 1.418504 6.964416 6.687311 1.421114 0.000000 5.644632 7.442733 5.794063 4.827517 5.784337 4.666368 2.187363 2.964207 3.462467 4.289688 4.580167 1.094125 3.974374 3.190884 5.429314 3.437150 2.176186 4.604725 5.551844 0.000000 8.739066 8.450451 3.020885 4.000467 2.451666 2.719160 3.474819 4.547427 2.187878 4.320552 2.942372 3.973418 1.093234 5.926001 5.561008 2.190036 3.471069 6.887978 6.740889 5.067440 0.000000 2.948334 5.131485 5.789150 7.367146 7.871258 6.951389 2.963933 2.187162 4.291015 3.455956 4.575680 3.195966 5.436143 1.093240 3.958096 5.523742 4.603949 2.176994 3.455892 2.697822 6.428650 0.000000 5.142855 2.987686 2.995428 9.075106 8.192580 8.017449 4.531672 3.458410 4.299766 2.171397 2.916271 5.915294 5.535726 3.958827 1.093787 6.695118 6.872987 3.457659 2.191223 6.412552 5.791340 5.051880 0.000000 8.139257 9.558954 6.341786 2.400130 3.950726 2.669847 3.431516 4.805254 3.899633 5.779119 5.390123 2.194286 3.454850 5.499989 7.129591 2.162937 1.093341 6.910021 7.617596 2.531063 4.347638 5.194793 7.931758 0.000000 C13H5Br2NO3 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 0 0 0 0 0 377.9519999999998 AuxInfo=1/0/N:17,12,13,14,15,16,7,8,9,10,18,19,11,1,2,6,3,4,5/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1/rA:24BrBrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s7;s7;s8;s3s9s10;s7;s9;s8;s10;s6s13;s12s16;s1s14;s2s15s18;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5587610 0.0957987 0.0817780 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= 7503 NPrTT= 38610 LenC2= 6744 LenP2D= 22667. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 202 RedAO= T EigKep= 2.07D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -804.133128641079 -803.451383193056 0.681745448023 -802.144897146658 1.306486046399 -804.287232754123 -2.142335607466 -804.401093087399 -0.113860333276 -804.359884582939 0.041208504460 -804.429184091686 -0.069299508748 -804.507653347050 -0.078469255364 -804.507725900147 -0.000072553097 -804.508300144207 -0.000574244060 -804.508326836779 -0.000026692572 -804.508328921266 -0.000002084487 -804.508329313701 -0.000000392435 -804.508329525082 -0.000000211381 -804.508329818720 -0.000000293638 -804.508329905552 -0.000000086831 -804.508329914972 -0.000000009420 -804.508329916493 -0.000000001521 -804.508329916648 -0.000000000155 -804.508329916660 -0.000000000013 -804.508329916670 -0.000000000010 -804.508329917 21 7.832057073618e+02 -4.255517691096e+03 1.472851083028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523126. IVT= 143758 IEndB= 143758 NGot= 939524096 MDV= 729183583 LenX= 729183583 LenY= 729142338 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523650 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214386923. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.18D-14 1.33D-09 XBig12= 1.44D+03 1.90D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.18D-14 1.33D-09 XBig12= 7.94D+02 5.30D+00. 72 vectors produced by pass 2 Test12= 1.18D-14 1.33D-09 XBig12= 3.08D+00 3.30D-01. 72 vectors produced by pass 3 Test12= 1.18D-14 1.33D-09 XBig12= 5.21D-03 1.06D-02. 71 vectors produced by pass 4 Test12= 1.18D-14 1.33D-09 XBig12= 1.34D-06 1.43D-04. 27 vectors produced by pass 5 Test12= 1.18D-14 1.33D-09 XBig12= 3.11D-10 1.77D-06. 2 vectors produced by pass 6 Test12= 1.18D-14 1.33D-09 XBig12= 9.19D-14 3.61D-08. 1 vectors produced by pass 7 Test12= 1.18D-14 1.33D-09 XBig12= 4.16D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 389 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.560 2.651 210.663 0.005 -0.005 65.508 767.146 -8.422 565.945 0.014 -0.018 96.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1704.600S 2018-03-14T17:05:14.000+01:00 -18.81343 -18.81307 -18.79519 -14.22449 -10.02659 -10.01205 -10.00814 -9.99803 -9.97437 -9.97073 -9.96691 -9.96578 -9.96529 -9.96388 -9.96180 -9.96012 -9.95905 -1.12336 -0.98730 -0.96818 -0.86709 -0.84448 -0.81086 -0.78873 -0.76709 -0.74647 -0.72480 -0.71501 -0.65884 -0.64847 -0.60068 -0.58626 -0.56339 -0.53968 -0.50470 -0.49421 -0.48879 -0.48262 -0.46191 -0.45204 -0.44306 -0.44150 -0.43422 -0.42960 -0.42722 -0.40436 -0.39109 -0.38614 -0.37418 -0.36665 -0.35930 -0.35514 -0.32837 -0.31279 -0.29684 -0.28550 -0.28355 -0.27741 -0.27102 -0.27005 -0.26408 -0.25143 -0.24252 -0.24080 -0.16179 -0.14664 -0.10407 -0.09547 -0.08155 -0.05072 -0.04855 -0.02579 0.01120 0.03105 0.03253 0.04029 0.04874 0.05010 0.05532 0.07140 0.08065 0.08698 0.08922 0.10743 0.11957 0.12486 0.13266 0.13589 0.15309 0.15599 0.16294 0.18609 0.18970 0.20080 0.21906 0.22344 0.23574 0.24384 0.25126 0.25351 0.26309 0.27113 0.27389 0.28113 0.29088 0.29590 0.30036 0.31194 0.31568 0.32493 0.33359 0.34078 0.34345 0.34699 0.34980 0.35304 0.35787 0.35942 0.36143 0.36850 0.37357 0.39308 0.40731 0.40905 0.41801 0.42072 0.42902 0.43145 0.44130 0.45272 0.45926 0.46013 0.48701 0.49262 0.49344 0.50787 0.51380 0.51732 0.53258 0.54477 0.55313 0.56794 0.58768 0.59803 0.61155 0.62177 0.65295 0.66498 0.67189 0.70300 0.72314 0.74469 0.74951 0.75701 0.77915 0.79676 0.80685 0.82776 0.85702 0.86710 0.88466 0.91683 0.92592 0.95048 0.98051 0.98449 0.99964 1.02641 1.03492 1.06887 1.11670 1.14171 1.15230 1.18448 1.20419 1.25108 1.32526 1.33082 1.37286 1.40661 1.53753 1.67866 1.74772 7.20560 8.77416 22.19193 22.38481 22.45364 22.53103 22.55332 22.56578 22.58965 22.63778 22.66527 22.68556 22.69559 22.74414 22.77124 31.33285 41.43632 41.51835 41.54838 1-A. Mulliken charges: 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 Br Br O O O N C C C C C C C C C C C C C H H H H H 0.094667 0.095279 -0.129177 -0.202357 -0.193532 0.021601 0.290545 0.312120 0.242822 0.213615 -0.290042 -0.363504 -0.550941 -0.326557 -0.356106 0.411284 -0.372542 -0.172028 -0.191097 0.259893 0.331803 0.274983 0.304728 0.294541 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 16 17 18 19 Br Br O O O N C C C C C C C C C C C C C 0.094667 0.095279 -0.129177 -0.202357 -0.193532 0.021601 0.290545 0.312120 0.242822 0.213615 -0.290042 -0.103611 -0.219138 -0.051574 -0.051378 0.411284 -0.078001 -0.172028 -0.191097 0.00000 1.64148741e+00 -1.34156452e+00 2.82780421e-04 4.05560121e+02 2.65116720e+00 2.10662688e+02 5.01550143e-03 -4.88712225e-03 6.55077153e+01 -8.7363 -7.1186 -5.0403 -0.0005 -0.0001 0.0008 33.4174 41.3898 59.5618 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4173 41.3386 59.5617 82.9271 111.7630 121.7517 153.5000 174.1263 183.7206 191.5141 228.0417 240.9212 282.2328 355.7326 359.6904 398.8426 421.4297 443.6938 480.3026 498.0764 521.8234 577.8070 591.0629 594.7579 643.6793 670.1862 672.1850 705.1474 730.5099 758.0180 772.0301 820.4858 843.5339 864.4287 900.1218 928.0584 946.5908 969.1518 996.7020 1012.7252 1054.4825 1082.9751 1108.6956 1134.6955 1172.1505 1207.6448 1222.6981 1233.1213 1269.4489 1347.6171 1350.8374 1369.1710 1403.8016 1433.8978 1439.7220 1477.4757 1577.4584 1588.4481 1600.7595 1614.4192 1643.1078 3154.0867 3164.5048 3167.3313 3179.6591 3184.5498 15.7699 12.9781 10.8056 14.2284 9.2221 54.5886 5.8135 15.1814 5.0517 19.5664 18.6382 8.2128 9.2386 6.7378 10.5492 8.2954 3.3226 3.2561 5.5244 9.3973 6.6692 5.8229 8.4594 6.3473 7.3996 6.5331 9.8717 4.9264 6.3493 11.0978 3.6136 4.0120 9.4750 1.4412 1.6158 1.5062 6.0466 1.5923 1.3855 5.6685 1.9560 2.0623 3.7585 2.0007 3.8731 5.5119 3.2068 1.3162 1.6906 4.4032 9.9209 7.4116 4.6510 3.3833 3.5506 5.8929 10.0942 8.2518 8.3182 8.2445 11.5615 1.0910 1.0929 1.0936 1.0934 1.0951 0.0104 0.0131 0.0226 0.0576 0.0679 0.4768 0.0807 0.2712 0.1005 0.4228 0.5711 0.2809 0.4336 0.5024 0.8041 0.7775 0.3477 0.3777 0.7509 1.3736 1.0700 1.1454 1.7412 1.3229 1.8063 1.7289 2.6280 1.4432 1.9963 3.7570 1.2690 1.5913 3.9722 0.6345 0.7713 0.7643 3.1922 0.8812 0.8109 3.4253 1.2814 1.4251 2.7220 1.5178 3.1353 4.7362 2.8246 1.1792 1.6052 4.7115 10.6661 8.1861 5.4002 4.0986 4.3361 7.5791 14.7991 12.2672 12.5583 12.6605 18.3907 6.3950 6.4482 6.4638 6.5134 6.5435 0.3276 0.8365 2.1641 1.1203 0.3408 0.1639 1.7280 1.9279 2.2373 1.1764 0.8535 0.2628 2.1502 1.9608 5.9388 11.2574 12.4785 1.3556 5.4845 1.3569 8.9979 2.6258 5.0323 0.1672 3.6085 10.4061 26.6904 11.7271 1.3004 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