Gaussian 09 GINC-KIMIK2032 CBGUSER 000184801 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 426.29479999999984 0 1 AuxInfo=1/0/N:17,13,18,8,14,7,12,11,16,15,10,9,2,1,3,5,4,6/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/rA:21BrBrClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s3s7;s1s9;s8;s2s10;s4s11;s5s12s15;s13;s14s17;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4505.inp" -scrdir="/scratch/" chk=000184801.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 000184801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 5 6 6 7 7 7 8 8 9 10 11 12 13 13 14 15 17 17 18 12 14 11 15 16 9 10 8 9 11 10 13 12 14 15 16 17 19 18 16 18 20 21 1.8821 1.8875 1.7043 1.7045 1.7055 1.3997 1.4116 1.4507 1.4305 1.3924 1.4284 1.3934 1.3956 1.3897 1.4027 1.402 1.3998 1.0904 1.3999 1.4116 1.4045 1.0912 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 9 7 7 10 6 6 7 6 6 8 3 3 7 1 1 9 8 8 17 2 2 10 4 4 11 5 5 12 13 13 18 14 14 17 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 10 9 11 11 10 13 13 7 12 12 8 14 14 7 15 15 9 16 16 17 19 19 10 18 18 11 16 16 12 15 15 18 20 20 17 21 21 104.4159 105.8588 135.7411 118.4001 105.4286 135.4817 119.0897 112.1443 124.1667 123.689 112.1523 124.9147 122.933 120.8426 120.1794 118.978 119.2616 124.3511 116.3872 118.2439 120.592 121.1641 120.8366 122.1641 116.9992 119.4501 119.1372 121.4127 121.2829 117.5841 121.133 121.9246 119.2637 118.8116 120.8095 119.6534 119.5371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 9 11 11 8 8 11 11 8 8 9 9 7 7 13 13 7 7 10 10 6 6 7 7 6 6 8 8 3 3 7 7 1 1 9 9 8 8 19 19 2 2 10 10 4 4 11 11 13 13 20 20 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 9 9 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 7 12 8 14 10 13 10 13 6 12 6 12 3 15 3 15 6 14 6 14 17 19 17 19 1 16 1 16 2 18 2 18 4 16 4 16 5 15 5 15 18 20 18 20 17 21 17 21 5 12 5 12 14 21 14 21 -0.0031 179.9953 0.0024 179.9982 -0.0009 -179.997 179.997 0.0009 0.0026 -179.9958 -179.9958 0.0058 -0.0052 -179.994 179.9926 0.0037 -0.001 -179.9968 179.9959 0.0001 179.9963 -0.0099 0.0006 179.9944 -0.012 179.9878 179.9862 -0.014 0.0024 -179.9959 179.9977 -0.0006 0.0082 -179.9934 179.9971 -0.0044 0.015 -179.9873 -179.9848 0.013 -0.0008 179.9977 -179.9945 0.004 -179.9978 0.0018 0.0004 -180.0 -0.0079 179.9942 179.9936 -0.0043 0.0003 -179.9993 -179.9982 0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 7750 NPrTT= 37482 LenC2= 6802 LenP2D= 21880. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 212 RedAO= T EigKep= 1.72D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01669 0.01728 0.01829 0.01844 0.01888 0.01928 0.01981 0.02014 0.02017 0.02053 0.02069 0.02074 0.02104 0.02117 0.02127 0.02136 0.02150 0.02164 0.15868 0.16000 0.16006 0.17866 0.19279 0.19732 0.22168 0.23574 0.24957 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25003 0.25615 0.27082 0.32421 0.34469 0.34675 0.34764 0.35262 0.35279 0.35661 0.36517 0.39256 0.42184 0.42386 0.42714 0.43346 0.44397 0.44653 0.45427 0.46045 0.46341 0.46697 0.49029 0.49987 RFO step: Lambda=-7.24148504D-06. 1 2 0.00113302 0.00000097 0.00000088 0.00000007 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 D51 D52 D53 D54 D55 D56 3.64637 3.67252 3.40966 3.40376 3.39822 2.65941 2.67550 2.76373 2.69264 2.66382 2.69777 2.67408 2.64784 2.64594 2.66852 2.67571 2.66646 2.06342 2.66603 2.69674 2.68601 2.06820 2.06706 1.83526 1.85513 2.36566 2.06239 1.84008 2.36251 2.08059 1.94572 2.17691 2.16056 1.94859 2.19028 2.14431 2.08880 2.10506 2.08932 2.09065 2.15144 2.04109 2.06254 2.11169 2.10896 2.11060 2.12050 2.05209 2.08816 2.09083 2.10419 2.08696 2.08742 2.10881 2.12571 2.08786 2.06961 2.10113 2.08487 2.09719 -0.00001 -3.14159 0.00001 -3.14159 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14158 -3.14159 0.00001 -0.00001 3.14159 3.14158 -0.00001 -3.14159 0.00001 0.00000 -3.14158 0.00001 3.14158 -3.14157 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 -0.00001 3.14157 -3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14158 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00018 -0.00006 0.00011 -0.00038 -0.00030 0.00001 -0.00019 -0.00012 0.00027 -0.00017 0.00007 -0.00018 0.00033 0.00009 0.00042 0.00048 -0.00011 -0.00001 0.00006 -0.00050 -0.00004 0.00001 -0.00004 0.00013 -0.00015 0.00033 -0.00018 0.00018 -0.00017 -0.00001 -0.00005 -0.00014 0.00018 -0.00011 0.00011 0.00000 -0.00063 0.00045 0.00018 -0.00026 0.00061 -0.00035 0.00008 -0.00014 0.00005 0.00000 0.00011 -0.00011 0.00065 -0.00057 -0.00008 0.00045 -0.00070 0.00025 -0.00004 0.00001 0.00002 0.00007 0.00004 -0.00011 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 0.00000 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 0.00074 0.00028 -0.00124 -0.00102 -0.00095 -0.00007 -0.00002 0.00016 -0.00016 0.00037 0.00013 0.00020 -0.00002 0.00013 0.00085 0.00065 0.00021 0.00003 0.00030 0.00022 0.00002 0.00002 0.00006 0.00004 -0.00005 -0.00030 0.00035 -0.00001 0.00010 -0.00009 0.00010 -0.00013 0.00003 -0.00007 -0.00015 0.00022 0.00018 0.00023 -0.00041 -0.00032 0.00026 0.00006 0.00002 0.00012 -0.00014 0.00012 0.00016 -0.00028 0.00060 -0.00069 0.00010 0.00084 -0.00071 -0.00014 -0.00008 -0.00002 0.00009 0.00021 -0.00011 -0.00010 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00185 -0.00064 0.00176 0.00027 0.00038 0.00013 -0.00038 -0.00046 0.00088 -0.00089 -0.00006 -0.00067 0.00073 0.00007 -0.00023 0.00003 -0.00051 -0.00006 -0.00024 -0.00105 -0.00014 0.00000 -0.00019 0.00050 -0.00039 0.00151 -0.00112 0.00071 -0.00075 0.00003 -0.00034 -0.00040 0.00074 -0.00049 0.00068 -0.00019 -0.00255 0.00141 0.00114 -0.00049 0.00169 -0.00120 0.00026 -0.00086 0.00060 -0.00018 0.00020 -0.00002 0.00134 -0.00075 -0.00059 0.00008 -0.00112 0.00104 -0.00012 0.00010 0.00002 0.00003 0.00045 -0.00048 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00112 -0.00035 0.00052 -0.00074 -0.00058 0.00007 -0.00041 -0.00029 0.00072 -0.00051 0.00008 -0.00047 0.00071 0.00019 0.00061 0.00069 -0.00030 -0.00003 0.00006 -0.00083 -0.00012 0.00002 -0.00013 0.00054 -0.00044 0.00121 -0.00077 0.00070 -0.00064 -0.00006 -0.00024 -0.00053 0.00077 -0.00056 0.00053 0.00003 -0.00237 0.00163 0.00073 -0.00081 0.00195 -0.00114 0.00028 -0.00074 0.00045 -0.00005 0.00036 -0.00031 0.00194 -0.00145 -0.00049 0.00092 -0.00183 0.00090 -0.00020 0.00008 0.00011 0.00025 0.00034 -0.00058 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 3.64525 3.67217 3.41018 3.40301 3.39765 2.65948 2.67509 2.76343 2.69336 2.66331 2.69784 2.67361 2.64856 2.64613 2.66914 2.67639 2.66616 2.06339 2.66609 2.69591 2.68589 2.06822 2.06693 1.83580 1.85468 2.36688 2.06162 1.84078 2.36187 2.08053 1.94548 2.17638 2.16132 1.94803 2.19080 2.14435 2.08644 2.10669 2.09006 2.08984 2.15339 2.03995 2.06282 2.11095 2.10941 2.11055 2.12086 2.05178 2.09010 2.08938 2.10370 2.08788 2.08559 2.10972 2.12552 2.08795 2.06972 2.10137 2.08521 2.09661 0.00000 -3.14159 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000701 0.000194 0.005937 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.148339e-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 3 4 5 6 6 7 7 7 8 8 9 10 11 12 13 13 14 15 17 17 18 12 14 11 15 16 9 10 8 9 11 10 13 12 14 15 16 17 19 18 16 18 20 21 1.9296 1.9434 1.8043 1.8012 1.7983 1.4073 1.4158 1.4625 1.4249 1.4096 1.4276 1.4151 1.4012 1.4002 1.4121 1.4159 1.411 1.0919 1.4108 1.4271 1.4214 1.0944 1.0938 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 8 9 7 7 10 6 6 7 6 6 8 3 3 7 1 1 9 8 8 17 2 2 10 4 4 11 5 5 12 13 13 18 14 14 17 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 10 9 11 11 10 13 13 7 12 12 8 14 14 7 15 15 9 16 16 17 19 19 10 18 18 11 16 16 12 15 15 18 20 20 17 21 21 105.1524 106.2909 135.5426 118.1665 105.4288 135.3619 119.2092 111.4816 124.7277 123.7907 111.6462 125.4936 122.8601 119.6795 120.6112 119.7093 119.7856 123.2684 116.9459 118.1749 120.9908 120.8344 120.9285 121.4957 117.5758 119.643 119.7956 120.5614 119.5738 119.6001 120.8261 121.7943 119.6257 118.58 120.3856 119.4542 120.1602 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-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 = 0.0007|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 10 10 9 9 9 9 11 11 8 8 11 11 8 8 9 9 7 7 13 13 7 7 10 10 6 6 7 7 6 6 8 8 3 3 7 7 1 1 9 9 8 8 19 19 2 2 10 10 4 4 11 11 13 13 20 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 9 9 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 7 12 8 14 10 13 10 13 6 12 6 12 3 15 3 15 6 14 6 14 17 19 17 19 1 16 1 16 2 18 2 18 4 16 4 16 5 15 5 15 18 20 18 20 17 21 17 21 5 12 5 12 14 21 14 -0.0005 -179.9999 0.0006 180.0004 0.0002 -179.9998 -179.9996 0.0004 0.0002 179.9996 180.0 -0.0006 0.0001 -179.9995 -179.9996 0.0008 -0.0005 179.9997 179.9995 -0.0003 180.0002 0.0005 0.0002 -179.9995 0.0008 -180.0005 -179.9986 0.0002 0.0004 180.0004 -179.9998 0.0002 -0.0006 179.9998 -180.001 -0.0006 -0.0007 179.9987 180.0006 0.0 0.0 180.0001 179.9998 -0.0002 180.0 -0.0001 0.0 -180.0001 0.0 180.0006 -180.0004 0.0002 -0.0001 180.0 179.9998 -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 0 426.29479999999984 AuxInfo=1/0/N:17,13,18,8,14,7,12,11,16,15,10,9,2,1,3,5,4,6/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/rA:21BrBrClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s3s7;s1s9;s8;s2s10;s4s11;s5s12s15;s13;s14s17;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.683853 0.000000 6.452249 7.535415 0.000000 5.593665 8.956534 3.097442 0.000000 3.351027 8.320052 5.351158 3.031357 0.000000 3.139211 3.198837 5.041533 5.849629 5.180594 0.000000 4.205710 5.107399 2.697470 3.975037 4.516441 2.348393 0.000000 5.085657 4.215482 3.335702 5.316546 5.928867 2.356616 1.450707 0.000000 2.838689 4.576586 4.011087 4.456736 3.973400 1.399697 1.430500 2.298929 0.000000 4.533278 2.860583 4.687050 6.239584 6.193324 1.411619 2.290734 1.428407 2.221627 0.000000 4.747993 6.499584 1.704257 2.687662 3.992019 3.636335 1.392373 2.633737 2.424814 3.676060 0.000000 1.882124 5.616653 4.571629 4.003714 2.712498 2.470050 2.491784 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-0.57262 0.22420 0.27678 -0.01940 -0.07898 -0.87915 -0.53556 1.01847 -2.02455 -0.88853 1.44652 1.78025 1.57099 -1.90997 -2.45664 -0.32733 0.00000 -0.00471 -0.00002 0.01636 0.00000 0.02996 0.02681 -0.00397 -0.04168 -0.79146 0.43635 -0.01119 0.10633 -0.00880 -0.05188 0.05493 0.08020 -0.02355 -0.01885 -0.10118 -0.01517 -0.02499 -0.03589 -0.07815 -0.07846 -0.01531 -0.05058 -0.00326 0.01326 -0.00389 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 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 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21450 0.79998 1.39486 0.89879 1.36090 0.48680 0.13922 0.52449 0.02606 0.00916 0.01989 1.21351 0.79791 1.31476 0.99132 1.36083 0.45816 0.20376 0.53449 0.02472 0.01181 0.01860 0.74382 1.22403 0.97470 1.00902 1.09496 0.91129 1.80401 1.78265 1.80215 0.22639 0.22829 0.22729 0.94874 0.67547 0.91684 0.90993 0.49776 0.94044 0.74383 1.22402 0.97471 1.00918 1.09444 0.91509 1.78941 1.79715 1.80224 0.22775 0.22710 0.22734 0.76166 0.86053 0.91748 0.62437 0.76219 0.94449 0.74383 1.22402 0.97478 1.00909 1.09538 0.92024 1.78507 1.80153 1.80206 0.22805 0.22660 0.22728 0.70696 0.91764 0.91573 0.54316 0.84010 0.93855 1.13239 0.85921 0.95752 0.90908 0.98070 1.17707 1.26406 0.18204 0.31427 0.44912 1.17421 0.81379 0.74860 0.38010 0.92240 0.89618 0.83970 -0.17485 -0.27082 0.21829 1.17426 0.81381 0.75367 0.39406 0.90074 0.92299 0.82359 -0.13375 -0.14111 0.22848 1.17432 0.81375 0.76579 0.31647 0.82159 0.89080 0.85879 -0.10456 -0.11861 0.18088 1.17435 0.81370 0.76788 0.32708 0.88403 0.82439 0.85803 -0.21280 0.04181 0.18541 1.17424 0.81383 0.73082 0.73370 0.94850 0.81343 0.87099 0.11346 -0.04257 0.24599 1.17429 0.81397 0.71906 0.80150 0.92772 0.81140 0.86832 0.23484 -0.11882 0.27887 1.17433 0.81402 0.75069 0.55487 0.92333 0.94774 0.76375 0.08445 0.15807 0.22708 1.17434 0.81397 0.72983 0.77984 0.91583 0.83560 0.84698 0.09663 -0.05028 0.28318 1.17424 0.81388 0.73389 0.64623 0.85340 0.88999 0.88578 -0.02525 -0.04747 0.24312 1.17427 0.81389 0.73685 0.66743 0.83729 0.91299 0.87232 -0.02781 -0.09867 0.23144 1.17437 0.81411 0.75464 0.51803 0.92684 0.92934 0.76641 0.01966 0.08423 0.24206 1.17437 0.81405 0.75516 0.53114 0.95028 0.90304 0.76990 0.14953 -0.06085 0.21637 0.51309 0.21926 0.51563 0.24484 0.51209 0.23851 1.7692 2.0528 0.0002 2.7100 -135.1214 -137.3204 -143.0360 6.7434 0.0015 0.0015 3.3712 1.1722 -4.5434 6.7434 0.0015 0.0015 180.2300 79.5320 -0.0203 54.5728 45.8012 0.0031 35.1076 25.6149 -0.0092 0.0026 -6516.1175 -3102.9825 -166.3371 276.0359 -0.0725 237.6101 -0.1973 -0.1177 -0.2702 -1620.4504 -1204.1636 -600.2155 -0.0710 -0.0169 60.3691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426.29479999999984 AuxInfo=1/0/N:17,13,18,8,14,7,12,11,16,15,10,9,2,1,3,5,4,6/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/rA:21BrBrClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s3s7;s1s9;s8;s2s10;s4s11;s5s12s15;s13;s14s17;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.778395 0.000000 6.603260 7.657285 0.000000 5.739487 9.154992 3.221781 0.000000 3.362298 8.458558 5.580060 3.210316 0.000000 3.203580 3.261872 5.118749 5.982462 5.272014 0.000000 4.255490 5.174101 2.785924 4.097872 4.634420 2.340821 0.000000 5.150437 4.276368 3.390740 5.440998 6.056274 2.352384 1.462502 0.000000 2.893564 4.650182 4.102194 4.583379 4.067844 1.407302 1.424885 2.310485 0.000000 4.603639 2.921382 4.751818 6.376373 6.309309 1.415815 2.299535 1.427597 2.242019 0.000000 4.799156 6.583581 1.804316 2.784669 4.114212 3.647374 1.409635 2.658759 2.431789 3.701284 0.000000 1.929576 5.692907 4.674945 4.124416 2.784225 2.488066 2.492864 3.664858 1.401179 3.602072 2.870629 0.000000 6.565371 4.821787 3.480178 6.179935 7.285873 3.671492 2.662050 1.415064 3.716250 2.451958 3.475568 5.043045 0.000000 5.646538 1.943416 5.862349 7.746519 7.663890 2.503398 3.650330 2.483476 3.603371 1.400171 5.025231 4.914208 2.878472 0.000000 4.281953 7.371481 2.800801 1.801191 2.793806 4.181967 2.440128 3.874262 2.782238 4.648866 1.412122 2.472278 4.849997 6.039195 0.000000 2.953911 6.992273 4.132788 2.799153 1.798263 3.733890 2.836342 4.261657 2.401292 4.608768 2.465733 1.415923 5.490846 5.992679 1.427051 0.000000 7.324407 4.266682 4.866325 7.576534 8.479914 4.185519 3.860833 2.424655 4.644043 2.777971 4.840973 6.036587 1.411031 2.457498 6.182178 6.683821 0.000000 6.946014 2.938033 5.895475 8.265542 8.652693 3.747405 4.251473 2.828330 4.610899 2.404107 5.480987 5.994383 2.474816 1.410805 6.688770 6.903422 1.421376 0.000000 7.199000 5.913688 2.839478 5.863744 7.446058 4.539684 3.019336 2.187659 4.305447 3.451328 3.390552 5.510377 1.091913 3.970341 4.801704 5.694320 2.182362 3.464103 0.000000 8.410258 5.107283 5.349300 8.281827 9.436528 5.279815 4.802205 3.420525 5.692893 3.872150 5.631782 7.074333 2.171546 3.436866 7.017595 7.638544 1.094447 2.169446 2.511757 0.000000 7.815472 3.046595 6.926421 9.357835 9.696339 4.658189 5.342346 3.922085 5.636149 3.399318 6.573167 7.000549 3.459640 2.168991 7.780886 7.963344 2.186110 1.093840 4.360022 2.494556 0.000000 0.2749524 0.1345852 0.0903568 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= 203 203 203 203 203 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 7750 NPrTT= 37482 LenC2= 6756 LenP2D= 21660. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 212 RedAO= T EigKep= 2.17D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1940.03775785631 -1940.07619937372 -0.038441517404 -1940.20396608444 -0.127766710723 -1940.21068543337 -0.006719348925 -1940.24817342494 -0.037487991570 -1940.24941769386 -0.001244268925 -1940.24978035169 -0.000362657835 -1940.24979414233 -0.000013790638 -1940.24979672493 -0.000002582598 -1940.24979700675 -0.000000281816 -1940.24979703624 -0.000000029492 -1940.24979703843 -0.000000002187 -1940.24979703866 -0.000000000231 -1940.24979703874 -0.000000000085 -1940.24979703872 0.000000000024 -1940.24979704 15 1.917098859113e+03 -7.639223438282e+03 2.248521175372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259881991. IVT= 155968 IEndB= 155968 NGot= 939524096 MDV= 684473798 LenX= 684473798 LenY= 684428413 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.96064407e-01 8.07635023e-01 9.65126998e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.002938205 -0.019335385 -0.000001903 0.008934429 -0.019652754 -0.000001628 0.007042604 0.050200475 0.000006252 -0.041137378 0.031143421 0.000006836 -0.042504865 -0.025504727 -0.000001916 0.001913279 0.001934165 -0.000008672 0.005843755 -0.016540282 -0.000002991 -0.004369091 -0.013803801 0.000001989 -0.003589377 0.006680927 -0.000005611 -0.002790726 0.001525212 0.000005250 -0.003970003 -0.033727702 0.000002463 0.009884534 0.008578172 0.000010864 -0.000988615 0.014083017 -0.000007019 -0.005173958 0.007293860 0.000001197 0.028158945 -0.015143670 -0.000006101 0.025546512 0.010529095 -0.000006404 0.004591143 0.010367367 0.000000099 0.012439885 -0.000768605 0.000001841 0.000549566 0.001499759 0.000004750 0.001816667 0.001479781 0.000001163 0.000740900 -0.000838325 -0.000000459 0.050200475 0.014261062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1940.26719461823 -1940.26725476152 -0.000060143288 -1940.26724247084 0.000012290680 -1940.26726384712 -0.000021376288 -1940.26726428808 -0.000000440959 -1940.26726438781 -0.000000099731 -1940.26726439748 -0.000000009662 -1940.26726439792 -0.000000000442 -1940.26726439798 -0.000000000061 -1940.26726439799 -0.000000000012 -1940.26726439796 0.000000000026 -1940.26726440 11 1.916087878847e+03 -7.578692805943e+03 2.218855465851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259881991. IVT= 155968 IEndB= 155968 NGot= 939524096 MDV= 684473798 LenX= 684473798 LenY= 684428413 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 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-0.04170 -0.79053 0.41205 0.04636 0.07220 0.01268 -0.05457 0.06193 0.06950 -0.04446 -0.01439 -0.10117 -0.00958 -0.02491 -0.03371 -0.08261 0.08222 -0.00868 -0.05089 -0.00206 0.01139 -0.00523 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 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 H 1S 2S 20 H 1S 2S 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21637 0.79481 1.39506 0.88427 1.36232 0.49633 0.14622 0.53095 0.02445 0.00860 0.01986 1.21523 0.79176 1.30761 0.98349 1.36160 0.46557 0.21660 0.54296 0.02476 0.01160 0.01913 0.74385 1.22399 0.97508 1.00927 1.09663 0.91827 1.80365 1.78106 1.80245 0.22671 0.22896 0.22757 0.94050 0.64789 0.91701 0.92845 0.54093 0.95952 0.74385 1.22399 0.97509 1.00944 1.09781 0.91809 1.78830 1.79614 1.80261 0.22828 0.22752 0.22757 0.74162 0.84317 0.91901 0.65960 0.78718 0.96095 0.74385 1.22398 0.97514 1.00936 1.09845 0.92190 1.78436 1.80026 1.80239 0.22856 0.22700 0.22751 0.69166 0.89780 0.91693 0.58912 0.84845 0.95478 1.13240 0.85920 0.95790 0.91085 0.97399 1.17735 1.26450 0.18227 0.32177 0.44943 1.17424 0.81381 0.74866 0.40264 0.91685 0.89344 0.83550 -0.16906 -0.26194 0.22339 1.17429 0.81384 0.75187 0.42243 0.89059 0.91842 0.82258 -0.13324 -0.13469 0.23005 1.17433 0.81377 0.76593 0.31978 0.81980 0.88899 0.85861 -0.09646 -0.11193 0.18271 1.17436 0.81373 0.76772 0.33895 0.88073 0.82303 0.85562 -0.21042 0.03372 0.18865 1.17438 0.81387 0.72628 0.78733 0.93134 0.77221 0.85825 0.06889 -0.03173 0.24317 1.17436 0.81399 0.72058 0.80393 0.91782 0.79721 0.85902 0.16863 -0.08226 0.27303 1.17437 0.81404 0.75154 0.56573 0.91540 0.94275 0.75704 0.07869 0.15721 0.22790 1.17442 0.81398 0.73052 0.78288 0.90313 0.81552 0.84111 0.08050 -0.02020 0.27684 1.17438 0.81393 0.72929 0.70282 0.82613 0.86551 0.86996 -0.03732 -0.05921 0.24271 1.17440 0.81394 0.73222 0.71769 0.80529 0.89137 0.85904 -0.01725 -0.11485 0.23407 1.17440 0.81413 0.75487 0.52910 0.92159 0.92266 0.76244 0.02027 0.08481 0.24518 1.17440 0.81407 0.75615 0.54326 0.94889 0.89490 0.76377 0.14883 -0.05995 0.22031 0.51144 0.21994 0.51359 0.24692 0.51091 0.23727 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br Cl Cl Cl O C C C C C C C C C C C C H H H 0.120754 0.059692 0.028204 0.049772 0.058491 -0.229672 0.422465 0.243866 0.384471 0.333904 -0.343973 -0.446319 -0.384670 -0.398700 -0.128192 -0.095925 -0.229452 -0.204637 0.268615 0.239486 0.251822 0.00000 8.93642732e-01 7.53728135e-01 1.67383576e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2714 1.9158 0.0004 2.9715 -136.0903 -137.7532 -143.8644 7.9777 0.0017 0.0014 3.1457 1.4828 -4.6284 7.9777 0.0017 0.0014 194.7908 78.8293 -0.0140 57.0244 47.0845 0.0032 37.3161 26.0140 -0.0025 0.0049 -6732.2499 -3231.9276 -167.9047 287.9435 -0.0717 248.9681 -0.1862 -0.1193 -0.2429 -1671.6448 -1247.6400 -627.1817 -0.0517 -0.0227 61.1033 0 -1940.2672644 5.577E-9 2.66E-4 2.338717,1.1024004,-3.4411174,5.9311963,0.0012894,0.0010707 C01 [X(C12H3Br2Cl3O1)] 0.8936427 0.7537281 0.0001674 @ 0.000248264 0.000162065 -0.000000496 -0.000052447 0.000043644 0.000000041 0.000324893 0.000081833 0.000000028 0.000098973 -0.000510848 -0.000000398 0.000133170 0.000431602 -0.000000064 0.000050527 0.000234054 -0.000000750 0.000341471 0.001071365 -0.000000687 -0.000103510 -0.000133442 -0.000000380 0.000084602 0.000021908 0.000000650 -0.000004185 -0.000229149 0.000000408 -0.000013150 -0.000562794 0.000000741 -0.000255755 -0.000964640 0.000000713 0.000093480 -0.000165382 0.000000068 0.000188706 -0.000158676 0.000000134 -0.000768546 0.000009609 -0.000000276 -0.000138326 0.000564183 0.000000406 -0.000006127 0.000031713 0.000000098 -0.000111010 0.000028120 0.000000027 -0.000079782 -0.000042217 -0.000000163 0.000001744 0.000009419 -0.000000052 -0.000032993 0.000077634 -0.000000047 426.29479999999984 AuxInfo=1/0/N:17,13,18,8,14,7,12,11,16,15,10,9,2,1,3,5,4,6/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/rA:21BrBrClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s3s7;s1s9;s8;s2s10;s4s11;s5s12s15;s13;s14s17;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000184801 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H3Br2Cl3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 426.29479999999984 0 1 AuxInfo=1/0/N:17,13,18,8,14,7,12,11,16,15,10,9,2,1,3,5,4,6/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/rA:21BrBrClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s3s7;s1s9;s8;s2s10;s4s11;s5s12s15;s13;s14s17;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19059.inp" -scrdir="/scratch/" chk=000184801-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000184801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001029 0.000257 0.012589 0.003247 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.120391e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1503.4821252407 212 470 212 74 74 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 21 21 21 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 0 426.29479999999984 AuxInfo=1/0/N:17,13,18,8,14,7,12,11,16,15,10,9,2,1,3,5,4,6/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/rA:21BrBrClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s3s7;s1s9;s8;s2s10;s4s11;s5s12s15;s13;s14s17;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.778396 0.000000 6.603260 7.657286 0.000000 5.739488 9.154993 3.221780 0.000000 3.362299 8.458558 5.580060 3.210316 0.000000 3.203580 3.261872 5.118749 5.982461 5.272015 0.000000 4.255491 5.174102 2.785924 4.097872 4.634420 2.340822 0.000000 5.150438 4.276369 3.390740 5.440998 6.056275 2.352385 1.462503 0.000000 2.893564 4.650182 4.102194 4.583379 4.067845 1.407301 1.424885 2.310484 0.000000 4.603639 2.921383 4.751819 6.376373 6.309309 1.415815 2.299535 1.427597 2.242018 0.000000 4.799156 6.583581 1.804316 2.784669 4.114212 3.647374 1.409635 2.658759 2.431789 3.701284 0.000000 1.929577 5.692907 4.674945 4.124416 2.784226 2.488066 2.492863 3.664858 1.401179 3.602072 2.870629 0.000000 6.565372 4.821787 3.480178 6.179935 7.285874 3.671492 2.662051 1.415064 3.716249 2.451958 3.475569 5.043044 0.000000 5.646539 1.943416 5.862350 7.746519 7.663891 2.503398 3.650331 2.483477 3.603371 1.400171 5.025232 4.914208 2.878473 0.000000 4.281953 7.371482 2.800802 1.801191 2.793807 4.181967 2.440128 3.874262 2.782238 4.648866 1.412122 2.472278 4.849997 6.039196 0.000000 2.953911 6.992273 4.132789 2.799153 1.798263 3.733890 2.836342 4.261658 2.401293 4.608768 2.465733 1.415923 5.490846 5.992679 1.427052 0.000000 7.324407 4.266682 4.866326 7.576534 8.479915 4.185520 3.860833 2.424655 4.644043 2.777971 4.840974 6.036586 1.411031 2.457497 6.182179 6.683822 0.000000 6.946015 2.938034 5.895475 8.265542 8.652694 3.747406 4.251473 2.828330 4.610899 2.404107 5.480988 5.994383 2.474816 1.410805 6.688770 6.903423 1.421375 0.000000 7.199000 5.913688 2.839479 5.863744 7.446058 4.539684 3.019336 2.187659 4.305447 3.451327 3.390552 5.510376 1.091913 3.970341 4.801704 5.694320 2.182362 3.464103 0.000000 8.410258 5.107283 5.349301 8.281827 9.436529 5.279815 4.802205 3.420524 5.692892 3.872149 5.631783 7.074333 2.171546 3.436865 7.017595 7.638544 1.094446 2.169445 2.511757 0.000000 7.815472 3.046595 6.926422 9.357835 9.696340 4.658190 5.342346 3.922086 5.636149 3.399318 6.573168 7.000549 3.459640 2.168990 7.780886 7.963344 2.186110 1.093840 4.360023 2.494556 0.000000 C12H3Br2Cl3O 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 0 426.29479999999984 AuxInfo=1/0/N:17,13,18,8,14,7,12,11,16,15,10,9,2,1,3,5,4,6/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/rA:21BrBrClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s3s7;s1s9;s8;s2s10;s4s11;s5s12s15;s13;s14s17;s13;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;; 0.2749524 0.1345852 0.0903568 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= 7750 NPrTT= 37482 LenC2= 6756 LenP2D= 21660. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 212 RedAO= T EigKep= 2.17D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1940.07887255856 -1940.10735244825 -0.028479889694 -1940.21859285197 -0.111240403715 -1940.23186509177 -0.013272239800 -1940.26568050928 -0.033815417508 -1940.26689970479 -0.001219195509 -1940.26727959428 -0.000379889491 -1940.26729549045 -0.000015896177 -1940.26729866045 -0.000003169990 -1940.26729897866 -0.000000318219 -1940.26729900630 -0.000000027639 -1940.26729900962 -0.000000003312 -1940.26729900989 -0.000000000279 -1940.26729900994 -0.000000000047 -1940.26729900997 -0.000000000030 -1940.26729901 15 1.916087814139e+03 -7.578692971678e+03 2.218855733288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882327. IVT= 156304 IEndB= 156304 NGot= 402653184 MDV= 147602550 LenX= 147602550 LenY= 147557165 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652758 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259732844. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 64 vectors produced by pass 0 Test12= 1.55D-14 1.52D-09 XBig12= 6.96D+02 1.74D+01. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.55D-14 1.52D-09 XBig12= 1.43D+02 2.12D+00. 63 vectors produced by pass 2 Test12= 1.55D-14 1.52D-09 XBig12= 2.18D+00 2.35D-01. 63 vectors produced by pass 3 Test12= 1.55D-14 1.52D-09 XBig12= 5.03D-03 8.49D-03. 62 vectors produced by pass 4 Test12= 1.55D-14 1.52D-09 XBig12= 2.67D-06 2.22D-04. 28 vectors produced by pass 5 Test12= 1.55D-14 1.52D-09 XBig12= 5.28D-10 1.97D-06. 2 vectors produced by pass 6 Test12= 1.55D-14 1.52D-09 XBig12= 1.04D-13 3.05D-08. 2 vectors produced by pass 7 Test12= 1.55D-14 1.52D-09 XBig12= 6.62D-16 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 347 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.476 5.008 253.041 0.004 0.028 65.244 534.380 -3.189 523.976 0.005 0.067 94.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1429.600S 2017-10-11T11:19:09.000+02:00 -100.73923 -100.73527 -100.73328 -18.86185 -10.01395 -10.01346 -10.01193 -10.01083 -10.00391 -10.00323 -9.98857 -9.97117 -9.96051 -9.94493 -9.94152 -9.93875 -9.21810 -9.21409 -9.21210 -7.04431 -7.04062 -7.03868 -7.03002 -7.02937 -7.02601 -7.02504 -7.02390 -7.02310 -1.05498 -0.87551 -0.83528 -0.82405 -0.81253 -0.78978 -0.78431 -0.76704 -0.73413 -0.71055 -0.68812 -0.68576 -0.61663 -0.60128 -0.57396 -0.55546 -0.51284 -0.50331 -0.48762 -0.44888 -0.44808 -0.44503 -0.43461 -0.42635 -0.41235 -0.39920 -0.39874 -0.39364 -0.36775 -0.36224 -0.35799 -0.34756 -0.33638 -0.32350 -0.31125 -0.30794 -0.30462 -0.30346 -0.28500 -0.28379 -0.26929 -0.26671 -0.26519 -0.24800 -0.23243 -0.22759 -0.10405 -0.09921 -0.07744 -0.06678 -0.06066 -0.05899 -0.04332 -0.01005 -0.00677 0.03327 0.03819 0.04008 0.04620 0.05245 0.05793 0.06292 0.07781 0.09205 0.09409 0.11837 0.12745 0.14232 0.16424 0.17071 0.17893 0.18988 0.19856 0.21398 0.22899 0.23725 0.24414 0.26290 0.26673 0.27975 0.29738 0.29940 0.30348 0.30835 0.31585 0.32380 0.33657 0.34031 0.34273 0.34420 0.35340 0.35788 0.36292 0.36404 0.37433 0.38647 0.39044 0.39358 0.39985 0.40401 0.41894 0.42451 0.44231 0.44680 0.44721 0.44852 0.47580 0.48272 0.48913 0.49633 0.50692 0.50955 0.51424 0.56393 0.56786 0.58696 0.59872 0.60472 0.62701 0.63597 0.63735 0.65135 0.66385 0.68164 0.69254 0.71523 0.71911 0.74086 0.75155 0.76832 0.77040 0.82053 0.83477 0.85467 0.89514 0.90943 0.92459 0.93873 0.95361 0.96575 1.00282 1.01662 1.04894 1.08269 1.08555 1.10396 1.13455 1.15038 1.19214 1.21663 1.25577 1.27156 1.41327 1.75881 5.82355 5.82580 5.85151 5.86397 5.87577 5.88647 5.89187 5.90767 5.98000 7.72934 8.36599 8.74989 8.88436 8.94448 22.20065 22.39827 22.49744 22.50414 22.52283 22.56300 22.59867 22.64235 22.66116 22.69139 22.74791 22.78099 41.51335 217.60193 217.77447 217.84900 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 Br Br Cl Cl Cl O C C C C C C C C C C C C H H H 0.120843 0.059757 0.028297 0.049822 0.058472 -0.229706 0.422519 0.243721 0.384852 0.333916 -0.344216 -0.446558 -0.384613 -0.398695 -0.128468 -0.095776 -0.229415 -0.204708 0.268639 0.239482 0.251835 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 Br Br Cl Cl Cl O C C C C C C C C C C C C 0.120843 0.059757 0.028297 0.049822 0.058472 -0.229706 0.422519 0.243721 0.384852 0.333916 -0.344216 -0.446558 -0.115975 -0.398695 -0.128468 -0.095776 0.010067 0.047127 0.00000 7.25100937e-01 9.16783327e-01 1.67545535e-04 2.98476113e+02 5.00767828e+00 2.53041072e+02 4.45310662e-03 2.83341111e-02 6.52438637e+01 -0.0017 -0.0004 0.0007 0.2807 5.1816 5.9726 38.1924 55.0311 69.4045 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 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 38.1878 55.0310 69.4045 77.3451 84.1227 137.9923 149.8696 168.8870 195.1891 207.2213 211.4853 255.2989 278.7784 283.1396 301.4362 332.6995 347.0725 373.3933 385.5973 516.3466 530.4119 544.7344 573.1531 601.3355 614.5754 637.1514 647.7018 734.0075 738.8348 747.0991 768.5049 798.5401 823.5682 871.8933 907.5251 923.2720 976.6521 1028.6672 1051.7439 1130.2963 1169.6125 1197.7132 1222.1689 1253.0881 1311.1142 1363.0690 1384.2026 1398.1652 1415.2648 1459.8594 1547.4047 1581.9270 1589.0825 1626.1069 3152.5243 3173.4654 3191.7228 25.0020 11.6239 46.8001 21.7892 12.3389 25.7325 22.2854 6.7207 32.1338 7.2451 33.9847 30.1403 7.4439 8.8422 12.0037 27.2843 9.0278 10.9020 11.3747 5.3147 11.1244 4.2821 10.3213 10.1181 8.6450 10.4299 10.0745 3.7155 11.8135 10.8398 2.8244 2.4103 7.5792 10.2474 1.3824 12.7426 1.3348 10.9309 2.2720 3.5418 1.5065 5.9733 1.7836 4.8202 7.6880 5.0928 8.0585 3.9786 6.6168 3.0895 10.7085 8.0470 10.4638 9.8814 1.0877 1.0942 1.0969 0.0215 0.0207 0.1328 0.0768 0.0514 0.2887 0.2949 0.1129 0.7213 0.1833 0.8956 1.1574 0.3409 0.4176 0.6426 1.7794 0.6407 0.8955 0.9965 0.8349 1.8440 0.7486 1.9977 2.1557 1.9238 2.4947 2.4901 1.1794 3.7995 3.5648 0.9828 0.9055 3.0288 4.5898 0.6708 6.3998 0.7502 6.8148 1.4808 2.6660 1.2142 5.0486 1.5697 4.4594 7.7865 5.5749 9.0971 4.5824 7.8086 3.8794 15.1073 11.8647 15.5680 15.3945 6.3693 6.4927 6.5836 0.1013 0.3888 0.1590 0.2067 0.7198 0.0890 0.0407 1.0310 0.0909 0.0068 0.0094 0.2714 0.5385 2.3640 2.1232 0.0460 2.6487 0.0613 0.5529 0.6623 13.7647 0.7108 25.4932 1.2463 6.5383 0.2377 13.7751 30.1857 10.6021 62.8525 20.4337 29.6263 32.4604 17.6312 0.5601 27.8203 0.7990 79.4265 32.7760 60.0062 12.2993 44.9888 8.6351 94.4263 105.5591 72.0491 15.8097 51.4319 9.2103 28.6852 4.5584 37.4624 14.4662 3.1586 5.9000 3.2410 4.7618 35 35 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 0.00 0.00 0.27 0.00 0.00 -0.29 0.00 0.00 0.12 0.00 0.00 -0.37 0.00 0.00 -0.27 0.00 0.00 0.12 0.00 0.00 0.16 0.00 0.00 0.22 0.00 0.00 0.13 0.00 0.00 0.15 0.00 0.00 0.07 0.00 0.00 0.08 0.00 0.00 0.30 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 0.28 0.00 0.00 0.13 0.00 0.00 0.38 0.00 0.00 0.35 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 -0.29 0.00 0.00 -0.06 0.00 0.00 0.31 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.24 0.00 0.00 0.11 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.37 0.00 0.00 0.29 0.00 0.00 0.29 0.00 0.00 0.52 0.00 0.00 0.36 0.43 0.17 0.00 -0.46 -0.29 0.00 -0.16 0.09 0.00 -0.06 -0.10 0.00 0.15 -0.11 0.00 -0.02 0.17 0.00 -0.01 0.18 0.00 0.01 0.17 0.00 0.01 0.18 0.00 -0.03 0.15 0.00 -0.05 0.09 0.00 0.09 0.11 0.00 0.13 0.12 0.00 -0.04 0.00 0.00 -0.01 0.01 0.00 0.06 0.01 0.00 0.15 -0.01 0.00 0.08 -0.07 0.00 0.22 0.18 0.00 0.22 -0.04 0.00 0.09 -0.14 0.00 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.00 0.30 0.00 0.00 -0.51 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