Gaussian 09 GINC-KIMIK2031 CBGUSER 000269936 EM64L-G09RevD.01 17-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 260.01989999999984 0 1 AuxInfo=1/0/N:15,14,12,10,7,13,8,5,9,6,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22BrOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s5;s7;s1s5;s6;s2s3s8;s9;s4s8;s10s12;s13;s7;s10;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4659.inp" -scrdir="/scratch/" chk=000269936.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 000269936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 (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 1 2 2 3 4 5 5 5 6 7 7 8 8 9 10 10 12 12 13 14 15 15 15 9 6 11 11 13 6 7 9 10 8 16 11 13 12 14 17 14 18 15 19 20 21 22 1.9102 1.3554 1.4545 1.1984 1.2129 1.4157 1.438 1.4187 1.4163 1.3652 1.1043 1.4483 1.5015 1.3803 1.3802 1.091 1.4181 1.092 1.4907 1.0933 1.1022 1.1004 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 2 2 5 5 5 8 7 7 11 1 1 5 6 6 14 2 2 3 9 9 14 4 4 8 10 10 12 13 13 13 20 20 21 2 5 5 5 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 15 15 11 7 9 9 5 10 10 8 16 16 11 13 13 5 12 12 14 17 17 3 8 8 14 18 18 8 15 15 12 19 19 20 21 22 21 22 22 121.7635 117.7956 116.7319 125.4725 121.8326 115.6944 122.473 121.0573 119.6363 119.3064 121.6942 118.4452 119.8606 119.6848 118.6654 121.6498 118.3343 119.0931 122.5727 110.6493 115.8567 133.494 119.8918 121.2438 118.8644 119.3769 122.8267 117.7964 120.9193 120.2959 118.7848 112.2087 111.4003 112.2049 107.6508 105.3763 107.6626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 5 5 16 16 7 7 13 13 7 7 11 11 1 1 5 5 6 6 17 17 9 9 18 18 4 4 4 8 8 8 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 6 6 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 5 10 3 8 2 10 2 10 8 16 8 16 1 12 1 12 14 17 14 17 11 13 11 13 2 3 2 3 4 15 4 15 14 18 14 18 12 19 12 19 10 19 10 19 20 21 22 20 21 22 0.0098 -179.9911 179.9863 -0.0169 0.0107 -179.9883 -179.9885 0.0125 -0.024 179.9741 179.9752 -0.0268 179.9894 -0.0094 -0.0097 179.9914 179.9949 -0.0044 -0.006 179.9947 0.0167 -179.9822 -179.9813 0.0198 0.0036 179.9994 -179.9976 -0.0018 -0.0119 179.9845 179.9892 -0.0144 -179.9986 -0.0002 0.0002 179.9987 -0.0039 179.9957 179.9954 -0.005 0.0068 -179.9929 -179.9917 0.0086 120.7704 -0.0112 -120.8052 -59.2259 179.9925 59.1985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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 22 22 22 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= 5356 NPrTT= 27582 LenC2= 4981 LenP2D= 17321. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 5.50D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00747 0.00889 0.01357 0.01562 0.01657 0.01772 0.01869 0.01926 0.01995 0.02001 0.02031 0.02097 0.02109 0.02158 0.02212 0.02242 0.03388 0.07347 0.07492 0.11145 0.14006 0.16001 0.16003 0.16029 0.16186 0.16407 0.16834 0.17983 0.22059 0.23254 0.23866 0.24365 0.24937 0.25000 0.25059 0.25169 0.26287 0.29231 0.30719 0.33153 0.33409 0.33453 0.33522 0.33634 0.34439 0.34577 0.34744 0.35437 0.38941 0.39069 0.40701 0.42118 0.44100 0.46144 0.47460 0.48450 0.49199 0.52665 0.85817 1.04367 RFO step: Lambda=-1.47300149D-06. 1 2 3 0.00134536 0.00000311 0.00000000 0.00000354 0.00000236 0.00000236 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.69888 2.62546 2.77612 2.34808 2.39379 2.70976 2.71412 2.70310 2.66501 2.62479 2.07215 2.77641 2.86709 2.64797 2.65655 2.06498 2.68772 2.06474 2.86164 2.06850 2.08787 2.07934 2.08779 2.15049 2.04939 2.04122 2.19257 2.10457 2.04388 2.13473 2.14751 2.09975 2.03593 2.10724 2.04990 2.12604 2.09726 2.06263 2.12330 2.06879 2.08225 2.13215 2.01379 2.00716 2.26223 2.08236 2.10150 2.09932 2.06811 2.11436 2.10072 2.11598 2.08940 2.07780 1.93833 1.89830 1.93868 1.92505 1.83790 1.92542 0.00013 -3.14146 3.13963 0.00007 -0.00033 3.14126 3.14128 -0.00031 0.00034 -3.14110 -3.14128 0.00047 -3.14097 0.00042 0.00065 -3.14115 -3.14155 0.00016 0.00004 -3.14143 -0.00013 3.14118 3.14131 -0.00057 -0.00007 -3.13928 -3.14137 0.00261 -0.00359 3.13805 3.13771 -0.00383 3.14113 -0.00054 -0.00026 3.14126 0.00013 -3.14137 -3.14158 0.00010 -0.00002 3.14147 -3.14155 -0.00005 2.12080 -0.00082 -2.12313 -1.02085 3.14072 1.01841 0.00002 0.00001 -0.00030 0.00009 -0.00024 -0.00006 0.00010 0.00003 0.00003 -0.00014 -0.00001 0.00035 0.00031 -0.00002 -0.00001 0.00003 0.00011 0.00002 0.00000 -0.00001 0.00002 0.00008 0.00002 0.00008 0.00000 0.00006 -0.00005 0.00000 -0.00003 0.00003 0.00000 -0.00006 0.00007 -0.00004 -0.00016 0.00020 -0.00002 0.00008 -0.00007 -0.00005 -0.00003 0.00008 0.00007 -0.00003 -0.00005 0.00001 0.00002 -0.00003 -0.00008 0.00015 -0.00007 0.00002 0.00003 -0.00005 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00006 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00005 -0.00008 0.00005 -0.00007 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 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00017 0.00000 -0.00017 -0.00035 -0.00015 0.00017 0.00008 0.00016 -0.00010 -0.00001 0.00024 0.00037 -0.00007 -0.00009 0.00003 0.00019 0.00002 -0.00007 -0.00002 0.00003 0.00009 0.00003 0.00020 -0.00006 0.00015 -0.00009 0.00003 -0.00001 -0.00002 0.00000 -0.00028 0.00027 0.00006 -0.00016 0.00009 -0.00001 0.00018 -0.00016 -0.00004 -0.00014 0.00017 0.00022 -0.00023 0.00001 0.00010 0.00006 -0.00015 0.00012 0.00014 -0.00024 -0.00002 0.00009 -0.00006 0.00026 0.00010 0.00028 -0.00033 -0.00001 -0.00033 -0.00004 -0.00006 -0.00024 0.00015 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00005 -0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00012 0.00011 0.00007 0.00006 -0.00019 0.00027 -0.00018 0.00028 -0.00044 0.00030 -0.00045 0.00029 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00022 0.00039 0.00055 -0.00054 -0.00037 -0.00021 -0.00006 0.00030 -0.00233 0.00008 -0.00043 -0.00041 0.00049 0.00002 -0.00002 -0.00044 -0.00005 0.00139 0.00077 -0.00004 -0.00001 0.00008 0.00023 0.00008 -0.00012 -0.00005 0.00005 0.00029 0.00006 0.00036 0.00003 0.00017 -0.00020 -0.00008 -0.00022 0.00030 -0.00019 -0.00056 0.00075 -0.00027 -0.00068 0.00095 -0.00004 0.00039 -0.00035 -0.00032 -0.00017 0.00049 0.00062 0.00016 -0.00076 0.00018 0.00006 -0.00024 -0.00036 0.00039 -0.00003 0.00002 0.00018 -0.00020 0.00033 -0.00016 0.00028 -0.00025 0.00005 -0.00025 0.00106 0.00139 0.00555 -0.00323 0.00094 0.00060 0.00023 -0.00011 -0.00057 -0.00140 0.00021 -0.00062 0.00034 0.00020 -0.00044 -0.00058 -0.00038 -0.00025 -0.00004 0.00008 -0.00179 -0.00190 -0.00099 -0.00110 0.00353 -0.00678 0.00365 -0.00666 0.00099 -0.00032 0.00088 -0.00044 -0.00027 -0.00014 -0.00013 0.00000 0.00012 0.00003 -0.00001 -0.00010 -0.00004 0.00006 -0.00017 -0.00008 -0.00084 -0.00064 -0.00039 0.00051 0.00071 0.00096 -0.00006 0.00013 -0.00234 -0.00009 -0.00078 -0.00056 0.00065 0.00010 0.00014 -0.00054 -0.00005 0.00163 0.00114 -0.00011 -0.00010 0.00011 0.00042 0.00010 -0.00019 -0.00006 0.00008 0.00038 0.00009 0.00056 -0.00003 0.00032 -0.00028 -0.00006 -0.00022 0.00028 -0.00019 -0.00084 0.00102 -0.00020 -0.00083 0.00104 -0.00005 0.00057 -0.00051 -0.00036 -0.00031 0.00066 0.00083 -0.00008 -0.00076 0.00028 0.00011 -0.00039 -0.00025 0.00053 -0.00028 0.00000 0.00027 -0.00026 0.00059 -0.00006 0.00056 -0.00057 0.00005 -0.00058 0.00102 0.00133 0.00532 -0.00308 0.00090 0.00058 0.00022 -0.00010 -0.00057 -0.00135 0.00018 -0.00060 0.00032 0.00019 -0.00042 -0.00056 -0.00036 -0.00024 -0.00004 0.00008 -0.00167 -0.00179 -0.00092 -0.00104 0.00334 -0.00650 0.00347 -0.00638 0.00055 -0.00003 0.00043 -0.00015 -0.00025 -0.00013 -0.00012 0.00000 0.00012 0.00002 -0.00001 -0.00010 -0.00004 0.00006 -0.00016 -0.00007 -0.00062 -0.00024 0.00016 -0.00003 0.00035 0.00075 3.69882 2.62559 2.77379 2.34799 2.39301 2.70919 2.71477 2.70320 2.66515 2.62425 2.07209 2.77803 2.86823 2.64787 2.65645 2.06509 2.68815 2.06484 2.86145 2.06844 2.08795 2.07972 2.08789 2.15105 2.04936 2.04154 2.19229 2.10452 2.04366 2.13501 2.14732 2.09891 2.03695 2.10704 2.04906 2.12708 2.09721 2.06319 2.12278 2.06843 2.08194 2.13281 2.01462 2.00708 2.26147 2.08264 2.10162 2.09893 2.06786 2.11488 2.10044 2.11598 2.08967 2.07754 1.93892 1.89824 1.93924 1.92448 1.83795 1.92484 0.00115 -3.14013 -3.13824 -0.00301 0.00057 -3.14134 3.14151 -0.00041 -0.00023 3.14074 -3.14110 -0.00013 -3.14065 0.00060 0.00023 3.14147 3.14128 -0.00008 0.00000 -3.14136 -0.00180 3.13939 3.14039 -0.00161 0.00327 3.13740 -3.13790 -0.00377 -0.00305 3.13802 3.13814 -0.00398 3.14087 -0.00067 -0.00038 3.14127 0.00025 -3.14134 -3.14159 0.00000 -0.00006 3.14153 3.14148 -0.00012 2.12018 -0.00107 -2.12297 -1.02088 3.14106 1.01916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000350 0.000075 0.005802 0.001345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.536245e-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 1 2 2 3 4 5 5 5 6 7 7 8 8 9 10 10 12 12 13 14 15 15 15 9 6 11 11 13 6 7 9 10 8 16 11 13 12 14 17 14 18 15 19 20 21 22 1.9574 1.3893 1.4691 1.2426 1.2667 1.4339 1.4362 1.4304 1.4103 1.389 1.0965 1.4692 1.5172 1.4012 1.4058 1.0927 1.4223 1.0926 1.5143 1.0946 1.1049 1.1003 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 6 6 6 7 2 2 5 5 5 8 7 7 11 1 1 5 6 6 14 2 2 3 9 9 14 4 4 8 10 10 12 13 13 13 20 20 21 2 5 5 5 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 15 15 11 7 9 9 5 10 10 8 16 16 11 13 13 5 12 12 14 17 17 3 8 8 14 18 18 8 15 15 12 19 19 20 21 22 21 22 22 123.2137 117.4217 116.9532 125.6252 120.5833 117.1057 122.3111 123.0433 120.3066 116.6501 120.7362 117.4505 121.8133 120.1644 118.1798 121.6559 118.5328 119.3041 122.1631 115.3816 115.0019 129.6164 119.3104 120.4074 120.2822 118.4939 121.1439 120.3622 121.2367 119.7139 119.0494 111.0582 108.7646 111.0783 110.2972 105.3039 110.3186 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 6 6 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 5 5 16 16 7 7 13 13 7 7 11 11 1 1 5 5 6 6 17 17 9 9 18 18 4 4 4 8 8 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 6 6 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 5 10 3 8 2 10 2 10 8 16 8 16 1 12 1 12 14 17 14 17 11 13 11 13 2 3 2 3 4 15 4 15 14 18 14 18 12 19 12 19 10 19 10 19 20 21 22 20 21 0.0076 -179.9925 -180.1123 0.0043 -0.019 -180.0189 179.9823 -0.0176 0.0194 180.0284 -179.982 0.0271 -179.9641 0.0238 0.0372 180.0252 180.0026 0.0093 0.0025 -179.9908 -0.0077 179.9761 179.9835 -0.0326 -0.0043 180.1324 -179.9874 0.1493 -0.2059 179.7971 179.7777 -0.2193 179.9733 -0.0307 -0.0149 179.9811 0.0073 -179.9871 -179.9995 0.006 -0.0013 179.9932 180.0027 -0.0028 121.5129 -0.0471 -121.6464 -58.4903 179.9498 -DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.01989999999984 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21435 0.79837 1.37849 1.02534 1.26568 0.52591 0.24051 0.45688 0.01926 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0.75984 0.53210 0.94417 0.88801 0.77699 0.08544 0.05302 0.16251 1.17415 0.81425 0.72687 0.71977 0.88883 0.94569 0.92623 0.17502 0.20009 0.20811 0.49816 0.20057 0.50973 0.21286 0.51210 0.23025 0.51416 0.23795 0.50186 0.24265 0.50746 0.24413 0.50186 0.24261 3.6910 -1.2099 -0.2046 3.8896 -83.9067 -103.4372 -97.6113 -3.2789 0.1063 4.4799 11.0784 -8.4521 -2.6263 -3.2789 0.1063 4.4799 -72.9872 -189.5125 35.2245 -1.1841 -76.0856 10.0318 -39.3708 -48.8135 13.4436 -20.9555 -2983.7480 -1517.3891 -541.1543 -78.1997 284.0247 59.3866 290.6422 331.0852 305.2614 -845.3085 -667.9621 -331.2896 123.8346 97.3571 -3.1914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.01989999999984 AuxInfo=1/0/N:15,14,12,10,7,13,8,5,9,6,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22BrOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s5;s7;s1s5;s6;s2s3s8;s9;s4s8;s10s12;s13;s7;s10;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.400068 0.000000 6.886713 2.294985 0.000000 5.068908 4.873283 4.333658 0.000000 2.948071 2.452280 4.158237 4.199239 0.000000 4.267480 1.389333 3.585193 5.061161 1.433941 0.000000 3.292649 2.803371 3.668272 2.764392 1.436249 2.452741 0.000000 4.675168 2.478140 2.455736 2.395887 2.483469 2.856063 1.388979 0.000000 1.957363 3.726376 5.582750 5.130591 1.430421 2.441659 2.549952 3.817942 0.000000 4.794272 2.388423 4.680251 6.449464 2.491358 1.410265 3.768668 4.265270 2.837324 0.000000 5.654057 1.469062 1.242550 3.736970 2.923612 2.514832 2.484712 1.469211 4.351991 3.770770 0.000000 2.895727 4.205891 6.346098 6.492464 2.472541 2.817066 3.819036 4.954900 1.401248 2.464308 5.181085 0.000000 5.446076 3.901215 3.079276 1.266739 3.840552 4.371503 2.484768 1.517201 5.033017 5.781389 2.609717 6.289345 0.000000 4.233929 3.671476 5.956151 7.046096 2.848311 2.420543 4.281714 5.121315 2.436732 1.405784 4.933731 1.422282 6.591753 0.000000 6.950694 4.521802 2.887382 2.425277 5.110861 5.341813 3.871835 2.630148 6.405814 6.712182 3.057689 7.583340 1.514316 7.702828 0.000000 2.843536 3.899709 4.563156 2.346207 2.203331 3.456665 1.096533 2.120839 2.831036 4.681674 3.457800 4.222346 2.606098 4.968269 4.116512 0.000000 5.886946 2.593704 4.732382 7.177604 3.469727 2.165976 4.618704 4.867155 3.929853 1.092741 4.062762 3.465596 6.370197 2.192214 7.111408 5.606374 0.000000 2.983211 5.298341 7.429443 7.275120 3.461525 3.909651 4.714429 5.935170 2.169594 3.450420 6.252606 1.092614 7.199130 2.187221 8.549065 4.944123 4.368093 0.000000 5.070517 4.553174 6.847058 8.140630 3.942853 3.416042 5.376240 6.187767 3.422761 2.167911 5.898946 2.175529 7.670168 1.094604 8.745437 6.049583 2.530176 2.504778 0.000000 7.365549 4.424229 2.604931 3.161290 5.322428 5.371981 4.216858 2.922107 6.661782 6.682253 3.005666 7.756289 2.171679 7.752873 1.104852 4.600242 6.980281 8.754035 8.759089 0.000000 7.474418 5.593711 3.972461 2.523771 5.960611 6.337125 4.623804 3.531449 7.172021 7.727216 4.138222 8.420953 2.139136 8.651867 1.100339 4.642746 8.174676 9.338223 9.713208 1.809663 0.000000 7.368868 4.420911 2.598123 3.162184 5.323226 5.370819 4.218365 2.921443 6.663550 6.680980 3.001259 7.757568 2.171901 7.752841 1.104813 4.603518 6.977935 8.755900 8.758922 1.756607 1.809866 0.000000 0.6622354 0.3166735 0.2145137 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= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5356 NPrTT= 27582 LenC2= 4967 LenP2D= 17196. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 5.92D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -661.298268874187 -660.781779747092 0.516489127095 -661.244027610969 -0.462247863877 -661.477949949896 -0.233922338927 -661.570651218348 -0.092701268453 -661.588649669101 -0.017998450753 -661.591440846839 -0.002791177737 -661.592240187179 -0.000799340341 -661.592277437329 -0.000037250150 -661.592282405261 -0.000004967932 -661.592283663216 -0.000001257956 -661.592283789877 -0.000000126661 -661.592283815191 -0.000000025314 -661.592283819436 -0.000000004246 -661.592283819966 -0.000000000529 -661.592283820054 -0.000000000089 -661.592283820050 0.000000000004 -661.592283820 17 6.505457925128e+02 -3.327304981709e+03 1.121140686784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172674. IVT= 102249 IEndB= 102249 NGot= 939524096 MDV= 845638488 LenX= 845638488 LenY= 845610822 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.45214456e+00 -4.76016102e-01 -8.04897099e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.002497386 0.016007000 -0.008538521 0.001359911 -0.001481515 0.000459674 -0.066461266 -0.027450153 0.028302003 0.002610689 0.069213773 -0.035204099 -0.004468606 0.006873643 -0.002465984 0.020552052 -0.010704134 0.000855527 0.019748547 0.005895427 -0.007291399 -0.013564432 -0.000161574 0.003026015 -0.004642304 0.000860603 0.000614924 -0.013582010 -0.003376787 0.004672829 0.044280861 0.009995490 -0.014709034 0.016970821 -0.005454861 -0.000996341 -0.002094629 -0.054433783 0.027727755 0.015559251 0.001244709 -0.004027173 -0.021984733 -0.002737289 0.006162070 -0.002663252 -0.004946627 0.003037886 -0.000870661 -0.000836980 0.000609319 -0.000213667 0.001700038 -0.000818965 0.000747847 -0.000511283 0.000086742 0.001968763 -0.002237922 -0.000064985 0.002046337 0.004195713 -0.002545740 0.002203096 -0.001653489 0.001107496 0.069213773 0.017873356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -661.606861663894 -661.606889443733 -0.000027779840 -661.606876364338 0.000013079395 -661.606891984281 -0.000015619943 -661.606892457780 -0.000000473498 -661.606892521749 -0.000000063969 -661.606892530603 -0.000000008854 -661.606892530903 -0.000000000300 -661.606892530921 -0.000000000018 -661.606892530926 -0.000000000005 -661.606892531 10 6.496721183261e+02 -3.299653794731e+03 1.107871886050e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172674. IVT= 102249 IEndB= 102249 NGot= 939524096 MDV= 845638488 LenX= 845638488 LenY= 845610822 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= 13695 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 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 -18.844801 -18.781430 -18.766730 -10.056830 -10.016550 -10.008369 -9.999717 -9.970322 -9.964576 -9.959818 -9.955845 -9.949652 -9.945896 -9.899255 -1.037421 -0.973223 -0.962656 -0.837956 -0.785446 -0.777893 -0.727393 -0.707299 -0.681066 -0.626060 -0.619049 -0.585035 -0.545137 -0.526738 -0.484591 -0.477890 -0.446906 -0.440779 -0.426468 -0.419901 -0.406899 -0.400370 -0.393136 -0.380112 -0.377852 -0.371187 -0.362750 -0.346214 -0.342326 -0.328798 -0.325383 -0.306152 -0.293122 -0.279263 -0.253012 -0.244238 -0.240232 -0.218219 -0.142020 -0.083660 -0.071215 -0.067670 -0.059593 0.023023 0.030650 0.040418 0.045199 0.047613 0.084767 0.095093 0.101038 0.103496 0.119914 0.126784 0.133490 0.141917 0.168704 0.174814 0.176627 0.181659 0.189902 0.202766 0.215949 0.223327 0.226006 0.244129 0.246434 0.251565 0.269696 0.272324 0.288468 0.303571 0.307782 0.324236 0.325626 0.326011 0.326589 0.328273 0.336476 0.343802 0.355747 0.361286 0.369087 0.386593 0.393645 0.397079 0.402884 0.410499 0.423361 0.445139 0.447861 0.457853 0.474216 0.492689 0.508704 0.516931 0.527686 0.535978 0.548161 0.565283 0.577196 0.593447 0.635351 0.666447 0.693159 0.699897 0.721017 0.744350 0.752899 0.764338 0.799865 0.824626 0.829639 0.868815 0.875817 0.896390 0.922794 0.938970 0.968439 0.973891 0.998363 1.037535 1.057810 1.069622 1.094195 1.112508 1.118137 1.126650 1.203244 1.219303 1.304760 1.352458 1.414772 1.645444 1.678654 1.733773 8.053256 22.223788 22.419584 22.492141 22.505512 22.542421 22.555050 22.610432 22.624220 22.642771 22.713793 22.750549 41.495775 41.528387 41.542639 29.114664 29.116278 29.117109 15.956188 15.954404 15.956850 15.956395 15.952508 15.952508 15.953226 15.955875 15.954544 15.953906 15.954346 2.506242 2.726924 2.619232 1.453376 1.623598 0.969400 1.777171 1.518105 1.506919 1.620453 1.847389 1.499845 1.625291 1.511229 1.546402 1.409020 1.377294 1.347049 1.531051 1.350960 1.600491 1.140936 1.982006 1.245172 1.745465 1.559622 1.775151 1.454881 1.408480 1.479115 2.079958 1.352034 1.199045 0.796239 2.439759 1.268530 1.728145 2.365280 1.656511 1.924275 1.513435 1.853208 1.666476 1.714125 1.104804 1.198169 0.415787 1.210811 2.011685 1.527525 1.307144 1.300506 1.423769 1.401537 1.913487 1.515250 1.484382 1.244151 1.127168 1.579795 1.386826 1.176772 1.457483 1.301632 1.146217 2.007780 1.338219 1.244785 1.357712 2.072495 1.864281 1.321724 1.738590 1.341314 1.737310 1.392516 1.827668 1.648240 1.834307 1.863351 1.924011 2.459604 1.456046 2.004589 1.442212 1.930154 2.456122 1.590673 1.351325 2.309598 1.512550 1.168896 2.479048 2.418510 2.454107 1.552390 2.508025 2.509450 2.844443 2.273159 2.628233 2.572737 2.291135 2.426288 2.205281 2.400317 2.663090 2.681104 2.096483 2.148030 2.439703 2.679008 2.663783 2.680901 2.716949 3.026324 2.872796 2.835169 2.919713 2.801625 2.948162 2.926774 3.003118 2.531489 2.955641 2.687115 2.692329 2.981090 3.077850 2.775693 2.695370 2.903983 2.920618 5.140790 5.202119 5.399528 3.538021 57.406668 57.405233 57.406299 57.404618 57.407665 57.393673 57.395549 57.385339 57.395804 57.395101 57.379769 105.845664 105.844661 105.840364 6.496721183261D+02 PT1083.900S 2018-03-17T16:43:10.000+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 Br O O O C C C C C C C C C C C H H H H H H H 0.050814 -0.234414 -0.155735 -0.185325 0.465826 0.167873 -0.287367 0.049957 -0.387659 -0.359983 0.085676 -0.231771 0.148055 -0.190591 -0.779012 0.301271 0.277414 0.257647 0.247892 0.255495 0.248408 0.255528 0.00000 -10.00837 -9.99972 -9.97032 -9.96458 -9.95982 -9.95584 -9.94965 -9.94590 -9.89925 -1.03742 -0.97322 -0.96266 -0.83796 -0.78545 -0.77789 -0.72739 -0.70730 -0.68107 -0.62606 -0.61905 -0.58503 -0.54514 -0.52674 -0.48459 -0.47789 -0.44691 -0.44078 -0.42647 -0.41990 -0.40690 -0.40037 -0.39314 -0.38011 -0.37785 -0.37119 -0.36275 -0.34621 -0.34233 -0.32880 -0.32538 -0.30615 -0.29312 -0.27926 -0.25301 -0.24424 -0.24023 -0.21822 -0.14202 -0.08366 -0.07121 -0.06767 -0.05959 0.02302 0.03065 0.04042 0.04520 0.04761 0.08477 0.09509 0.10104 0.10350 0.11991 0.12678 0.13349 0.14192 0.16870 0.17481 0.17663 0.18166 0.18990 0.20277 0.21595 0.22333 0.22601 0.24413 0.24643 0.25156 0.26970 0.27232 0.28847 0.30357 0.30778 0.32424 0.32563 0.32601 0.32659 0.32827 0.33648 0.34380 0.35575 0.36129 0.36909 0.38659 0.39365 0.39708 0.40288 0.41050 0.42336 0.44514 0.44786 0.45785 0.47422 0.49269 0.50870 0.51693 0.52769 0.53598 0.54816 0.56528 0.57720 0.59345 0.63535 0.66645 0.69316 0.69990 0.72102 0.74435 0.75290 0.76434 0.79986 0.82463 0.82964 0.86881 0.87582 0.89639 0.92279 0.93897 0.96844 0.97389 0.99836 1.03754 1.05781 1.06962 1.09419 1.11251 1.11814 1.12665 1.20324 1.21930 1.30476 1.35246 1.41477 1.64544 1.67865 1.73377 8.05326 22.22379 22.41958 22.49214 22.50551 22.54242 22.55505 22.61043 22.62422 22.64277 22.71379 22.75055 41.49578 41.52839 41.54264 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 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 -18.84480 -18.78143 -18.76673 -10.05683 -10.01655 -10.00837 -9.99972 -9.97032 -9.96458 -9.95982 -9.95584 -9.94965 -9.94590 -9.89925 -1.03742 -0.97322 -0.96266 -0.83796 -0.78545 -0.77789 -0.72739 -0.70730 -0.68107 -0.62606 -0.61905 -0.58503 -0.54514 -0.52674 -0.48459 -0.47789 -0.44691 -0.44078 -0.42647 -0.41990 -0.40690 -0.40037 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0.01857 0.00227 -0.00037 0.01831 -0.02579 0.01331 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 20 H 1S 2S 21 H 1S 2S 22 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21589 0.79299 1.37775 1.01444 1.26384 0.53213 0.24644 0.46353 0.02031 0.01015 0.01413 1.13240 0.85923 0.95352 0.90463 0.99205 1.21617 1.20966 0.14847 0.40599 0.42885 1.13254 0.85911 0.97871 0.86449 1.13320 1.19464 1.04572 0.28161 0.35615 0.34062 1.13255 0.85914 0.97708 0.87230 1.33455 1.04271 0.98414 0.45114 0.24443 0.32758 1.17425 0.81389 0.74964 0.40463 0.91677 0.88557 0.84305 -0.17270 -0.17486 0.09228 1.17444 0.81376 0.77540 0.35185 0.82096 0.90316 0.80763 -0.01827 0.03503 0.15198 1.17444 0.81378 0.76174 0.59471 0.91039 0.92965 0.74835 -0.00151 0.17458 0.17726 1.17434 0.81392 0.75009 0.48179 0.92074 0.86293 0.82824 -0.06130 -0.01092 0.17411 1.17452 0.81385 0.74121 0.76471 0.94050 0.78028 0.79954 0.12273 0.04115 0.20074 1.17433 0.81409 0.75095 0.54881 0.89580 0.91755 0.82041 0.04501 0.17544 0.21092 1.17461 0.81377 0.79674 0.27767 0.77989 0.86880 0.79665 0.08282 0.16899 0.15387 1.17437 0.81408 0.75410 0.53320 0.92944 0.87990 0.81205 0.12307 0.02152 0.18469 1.17467 0.81381 0.79415 0.35870 0.91955 0.81685 0.70860 0.05360 0.07836 0.13143 1.17444 0.81412 0.76023 0.54081 0.93673 0.88378 0.77253 0.09233 0.05229 0.16557 1.17418 0.81427 0.72759 0.71912 0.87139 0.94718 0.92544 0.16350 0.19882 0.20659 0.50073 0.19117 0.50830 0.21582 0.51095 0.22934 0.51287 0.23913 0.50068 0.24630 0.50643 0.24747 0.50066 0.24602 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 Br O O O C C C C C C C C C C C H H H H H H H 0.048422 -0.250959 -0.186787 -0.225610 0.467469 0.184067 -0.283399 0.066059 -0.379236 -0.353318 0.086190 -0.226406 0.150307 -0.192832 -0.748093 0.308109 0.275873 0.259712 0.247997 0.253015 0.246100 0.253320 0.00000 1.60734394e+00 -5.10439593e-01 -1.01628678e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0855 -1.2974 -0.2583 4.2943 -82.5873 -104.1624 -98.3521 -4.0028 0.1595 4.6288 12.4466 -9.1284 -3.3182 -4.0028 0.1595 4.6288 -68.2666 -188.5640 33.6774 -0.0768 -73.4747 7.8707 -38.4022 -47.9991 12.6609 -22.1814 -3033.3529 -1561.4364 -559.8156 -93.1711 293.2539 55.9055 300.9760 341.8036 316.9891 -859.2886 -686.6833 -341.8592 126.6270 101.1948 -3.2330 0 -661.6068925 6.709E-9 1.525E-4 9.2537693,-6.7867786,-2.4669907,-2.975996,0.1185472,3.4414206 C01 [X(C11H7Br1O3)] 1.6073439 -0.5104396 -0.1016287 @ -0.000018567 0.000020273 -0.000002725 -0.000249194 0.000228181 0.000001563 -0.000080654 0.000049805 0.000121393 0.000071962 -0.000235727 0.000069798 0.000103769 -0.000165332 0.000065645 0.000003472 0.000092643 -0.000010403 -0.000304185 0.000073438 0.000029594 0.000267094 0.000083666 -0.000031014 0.000075006 0.000059044 -0.000046750 0.000093571 -0.000055274 0.000006752 0.000363749 -0.000631093 -0.000084493 -0.000063686 0.000080710 -0.000025398 -0.000281212 0.000599060 -0.000148211 -0.000062977 -0.000105356 0.000064232 0.000086886 -0.000147226 0.000019101 0.000063294 -0.000020949 -0.000015355 -0.000059532 -0.000022358 0.000026719 0.000032545 -0.000019536 0.000005971 0.000009585 0.000025418 -0.000010912 -0.000008696 -0.000002070 -0.000023540 -0.000047911 0.000072403 -0.000028217 0.000005681 0.000020278 0.000016253 260.01989999999984 AuxInfo=1/0/N:15,14,12,10,7,13,8,5,9,6,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22BrOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s5;s7;s1s5;s6;s2s3s8;s9;s4s8;s10s12;s13;s7;s10;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000269936 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H7BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.01989999999984 0 1 AuxInfo=1/0/N:15,14,12,10,7,13,8,5,9,6,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22BrOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s5;s7;s1s5;s6;s2s3s8;s9;s4s8;s10s12;s13;s7;s10;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5126.inp" -scrdir="/scratch/" chk=000269936-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 000269936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000695 0.000156 0.012457 0.003059 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.080875e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 880.5028991200 165 383 165 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 22 22 22 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 0 260.01989999999984 AuxInfo=1/0/N:15,14,12,10,7,13,8,5,9,6,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22BrOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s5;s7;s1s5;s6;s2s3s8;s9;s4s8;s10s12;s13;s7;s10;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.400068 0.000000 6.886712 2.294984 0.000000 5.068907 4.873283 4.333659 0.000000 2.948071 2.452280 4.158237 4.199239 0.000000 4.267480 1.389334 3.585193 5.061161 1.433941 0.000000 3.292649 2.803371 3.668273 2.764392 1.436249 2.452742 0.000000 4.675168 2.478141 2.455737 2.395886 2.483470 2.856063 1.388979 0.000000 1.957363 3.726376 5.582750 5.130591 1.430421 2.441659 2.549953 3.817943 0.000000 4.794272 2.388423 4.680250 6.449464 2.491359 1.410265 3.768669 4.265270 2.837323 0.000000 5.654056 1.469062 1.242550 3.736970 2.923612 2.514832 2.484712 1.469212 4.351991 3.770770 0.000000 2.895727 4.205892 6.346098 6.492464 2.472541 2.817066 3.819037 4.954900 1.401248 2.464308 5.181085 0.000000 5.446076 3.901215 3.079276 1.266739 3.840552 4.371503 2.484768 1.517201 5.033018 5.781389 2.609717 6.289345 0.000000 4.233929 3.671477 5.956151 7.046096 2.848311 2.420543 4.281715 5.121315 2.436731 1.405784 4.933732 1.422281 6.591753 0.000000 6.950693 4.521802 2.887382 2.425277 5.110860 5.341813 3.871835 2.630148 6.405814 6.712182 3.057688 7.583340 1.514316 7.702828 0.000000 2.843536 3.899709 4.563156 2.346207 2.203331 3.456666 1.096533 2.120839 2.831037 4.681674 3.457800 4.222347 2.606098 4.968269 4.116512 0.000000 5.886946 2.593705 4.732382 7.177604 3.469728 2.165976 4.618705 4.867155 3.929853 1.092741 4.062762 3.465596 6.370197 2.192215 7.111408 5.606375 0.000000 2.983212 5.298342 7.429443 7.275120 3.461525 3.909651 4.714430 5.935171 2.169594 3.450420 6.252606 1.092614 7.199131 2.187221 8.549066 4.944124 4.368093 0.000000 5.070517 4.553174 6.847058 8.140629 3.942853 3.416042 5.376240 6.187767 3.422760 2.167910 5.898945 2.175529 7.670168 1.094604 8.745437 6.049583 2.530176 2.504778 0.000000 7.365549 4.424229 2.604932 3.161290 5.322428 5.371981 4.216858 2.922107 6.661783 6.682253 3.005666 7.756290 2.171679 7.752874 1.104852 4.600243 6.980282 8.754036 8.759089 0.000000 7.474418 5.593712 3.972462 2.523771 5.960611 6.337126 4.623804 3.531449 7.172022 7.727216 4.138223 8.420953 2.139136 8.651867 1.100340 4.642746 8.174677 9.338224 9.713208 1.809664 0.000000 7.368868 4.420911 2.598123 3.162184 5.323226 5.370819 4.218365 2.921443 6.663551 6.680980 3.001259 7.757568 2.171901 7.752841 1.104812 4.603518 6.977935 8.755901 8.758922 1.756606 1.809867 0.000000 C11H7BrO3 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 0 260.01989999999984 AuxInfo=1/0/N:15,14,12,10,7,13,8,5,9,6,11,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:22BrOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s2s5;s5;s7;s1s5;s6;s2s3s8;s9;s4s8;s10s12;s13;s7;s10;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6622354 0.3166736 0.2145137 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= 5356 NPrTT= 27582 LenC2= 4967 LenP2D= 17196. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 5.92D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -661.312578079293 -660.662454670714 0.650123408578 -661.211196260669 -0.548741589955 -661.491459410108 -0.280263149439 -661.577737737245 -0.086278327137 -661.601262252176 -0.023524514931 -661.605387444203 -0.004125192027 -661.606762173743 -0.001374729540 -661.606819268834 -0.000057095091 -661.606826926538 -0.000007657704 -661.606829935274 -0.000003008737 -661.606830171165 -0.000000235891 -661.606830205188 -0.000000034023 -661.606830209541 -0.000000004353 -661.606830210662 -0.000000001121 -661.606830210841 -0.000000000179 -661.606830210863 -0.000000000021 -661.606830210855 0.000000000007 -661.606830211 18 6.496724345685e+02 -3.299654287943e+03 1.107872124043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=96172942. IVT= 102517 IEndB= 102517 NGot= 939524096 MDV= 845638220 LenX= 845638220 LenY= 845610554 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523707 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=96077266. 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 67 vectors produced by pass 0 Test12= 8.52D-15 1.45D-09 XBig12= 7.70D+02 1.90D+01. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.52D-15 1.45D-09 XBig12= 2.26D+02 2.59D+00. 66 vectors produced by pass 2 Test12= 8.52D-15 1.45D-09 XBig12= 1.58D+00 2.36D-01. 66 vectors produced by pass 3 Test12= 8.52D-15 1.45D-09 XBig12= 1.36D-03 6.16D-03. 60 vectors produced by pass 4 Test12= 8.52D-15 1.45D-09 XBig12= 2.45D-07 3.69D-05. 13 vectors produced by pass 5 Test12= 8.52D-15 1.45D-09 XBig12= 2.59D-11 4.80D-07. 2 vectors produced by pass 6 Test12= 8.52D-15 1.45D-09 XBig12= 3.87D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 340 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.840 13.768 176.523 -0.012 0.020 57.155 488.356 17.001 384.588 0.004 0.099 85.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1076.100S 2018-03-17T16:47:46.000+01:00 -18.84479 -18.78143 -18.76673 -10.05682 -10.01654 -10.00837 -9.99971 -9.97031 -9.96457 -9.95981 -9.95584 -9.94965 -9.94589 -9.89926 -1.03742 -0.97322 -0.96265 -0.83795 -0.78544 -0.77789 -0.72739 -0.70730 -0.68107 -0.62606 -0.61905 -0.58503 -0.54514 -0.52673 -0.48459 -0.47789 -0.44690 -0.44077 -0.42647 -0.41990 -0.40690 -0.40037 -0.39313 -0.38011 -0.37785 -0.37119 -0.36275 -0.34621 -0.34233 -0.32880 -0.32538 -0.30615 -0.29312 -0.27926 -0.25301 -0.24424 -0.24023 -0.21822 -0.14202 -0.08366 -0.07122 -0.06767 -0.05959 0.02301 0.03063 0.04042 0.04515 0.04760 0.08476 0.09511 0.10104 0.10352 0.11992 0.12678 0.13350 0.14193 0.16871 0.17482 0.17663 0.18168 0.18997 0.20276 0.21596 0.22333 0.22608 0.24414 0.24646 0.25159 0.26971 0.27233 0.28848 0.30357 0.30777 0.32424 0.32565 0.32601 0.32665 0.32828 0.33649 0.34386 0.35578 0.36128 0.36910 0.38662 0.39366 0.39716 0.40290 0.41052 0.42339 0.44514 0.44786 0.45788 0.47422 0.49270 0.50869 0.51692 0.52769 0.53598 0.54817 0.56529 0.57721 0.59347 0.63535 0.66644 0.69314 0.69989 0.72100 0.74433 0.75288 0.76433 0.79986 0.82463 0.82961 0.86883 0.87579 0.89638 0.92278 0.93898 0.96843 0.97388 0.99836 1.03754 1.05785 1.06963 1.09421 1.11251 1.11815 1.12665 1.20324 1.21931 1.30476 1.35244 1.41477 1.64546 1.67869 1.73381 8.05328 22.22379 22.41959 22.49215 22.50552 22.54243 22.55506 22.61044 22.62422 22.64278 22.71380 22.75056 41.49578 41.52839 41.54264 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 Br O O O C C C C C C C C C C C H H H H H H H 0.048406 -0.251006 -0.186824 -0.225614 0.467511 0.184197 -0.283514 0.066208 -0.379253 -0.353369 0.086197 -0.226482 0.150245 -0.192822 -0.748047 0.308161 0.275899 0.259734 0.247993 0.252988 0.246099 0.253290 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 C C C C C C C C C C C 0.048406 -0.251006 -0.186824 -0.225614 0.467511 0.184197 0.024647 0.066208 -0.379253 -0.077470 0.086197 0.033253 0.150245 0.055172 0.004331 0.00000 1.43583920e+00 8.90532134e-01 3.63431118e-03 2.29840306e+02 1.37680292e+01 1.76522965e+02 -1.21237395e-02 1.98962137e-02 5.71552979e+01 -7.9783 -4.2046 -0.0009 -0.0008 -0.0008 1.5148 33.8161 40.4896 101.8270 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 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 33.7890 40.4684 101.8267 104.4498 139.8591 158.7414 203.4659 231.4932 274.1621 283.6189 325.7803 335.0159 377.1165 383.7178 448.7751 509.1872 533.1946 563.3475 568.5791 577.7083 616.3486 663.1104 725.6558 729.0476 746.2188 796.3466 823.8709 840.2996 901.6141 904.1217 975.7047 980.0731 987.2319 1032.8633 1057.8488 1068.2958 1136.9136 1188.0266 1211.1902 1243.9734 1279.5159 1337.6166 1380.6921 1388.5721 1423.2570 1427.3324 1441.6309 1444.2757 1537.6553 1557.7524 1593.7817 1616.6085 1686.8439 2997.8860 3079.2310 3131.6216 3141.1744 3154.7694 3179.3281 3189.0343 4.0419 9.6163 7.2714 11.9895 4.9488 1.0798 8.0162 5.2248 7.1516 6.7367 6.1457 7.9286 5.1222 3.9809 9.6617 3.4733 6.2542 5.0609 6.3161 3.1388 6.3828 6.8771 4.5051 7.8342 3.3950 1.6253 4.9908 8.9859 1.3804 8.9525 2.0577 1.3445 1.4046 1.8043 1.9401 2.7106 2.1458 1.3973 3.2508 1.8037 3.3501 2.4415 1.2387 8.1426 2.5613 1.1253 1.0483 4.0150 6.3454 6.9194 7.6683 7.9626 12.4200 1.0368 1.0947 1.1022 1.0912 1.0884 1.0932 1.0987 0.0027 0.0093 0.0444 0.0771 0.0570 0.0160 0.1955 0.1650 0.3167 0.3193 0.3843 0.5243 0.4292 0.3454 1.1465 0.5306 1.0476 0.9463 1.2030 0.6172 1.4286 1.7817 1.3977 2.4533 1.1138 0.6073 1.9959 3.7384 0.6611 4.3117 1.1542 0.7609 0.8066 1.1341 1.2791 1.8226 1.6341 1.1620 2.8098 1.6445 3.2315 2.5738 1.3912 9.2501 3.0569 1.3507 1.2836 4.9344 8.8395 9.8927 11.4764 12.2607 20.8220 5.4902 6.1155 6.3688 6.3434 6.3822 6.5103 6.5836 7.2508 0.9712 0.1439 0.4263 0.6479 0.7102 4.5526 2.8903 10.5536 4.5616 0.9540 2.9755 0.9345 0.6455 0.4173 0.0100 22.4233 1.3309 29.5103 0.6613 7.6590 3.8361 24.3771 14.1072 1.1210 66.3861 6.9925 80.1974 0.8092 79.8726 19.0391 0.0336 21.1177 0.5368 1.0380 32.3390 5.6528 23.9825 190.6826 54.3705 66.1771 4.5956 74.4293 0.7495 119.4105 41.6492 20.4635 2.1393 177.6574 21.2726 104.4050 137.6596 552.3594 0.5667 4.8160 23.0637 2.6193 4.3870 1.0562 3.8697 35 8 8 8 6 6 6 6 6 6 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