Gaussian 09 GINC-KIMIK2064 CBGUSER 000104068 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 219.99909999999988 0 1 AuxInfo=1/0/N:6,7,10,11,5,9,4,8,12,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:21BrOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s5;s6s8;s7s8;s2s3s8;s5;s5;s6;s7;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16474.inp" -scrdir="/scratch/" chk=000104068.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000104068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 9 12 21 12 5 6 7 9 13 14 10 15 11 16 10 11 12 17 18 19 20 1.9466 1.3613 0.981 1.2354 1.4915 1.3948 1.3948 1.5253 1.0982 1.0982 1.3949 1.0868 1.3949 1.0868 1.3948 1.395 1.4543 1.0942 1.0941 1.0869 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 6 4 4 4 9 9 13 4 4 10 4 4 11 10 10 11 1 1 1 5 5 17 6 6 8 7 7 8 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 21 6 7 7 9 13 14 13 14 14 10 15 15 11 16 16 11 12 12 5 17 18 17 18 18 8 19 19 8 20 20 3 8 8 111.8461 119.9752 120.0203 120.0045 111.8298 109.5685 109.7444 110.2311 110.1753 105.0736 120.0002 120.6942 119.3055 119.9993 120.6743 119.3263 119.9994 120.0185 119.982 110.2912 106.4339 106.6187 112.1026 112.087 109.0075 119.9993 118.8662 121.1346 119.9972 117.5748 122.428 122.0969 112.4782 125.4249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 13 13 13 14 14 14 4 4 15 15 4 4 16 16 11 11 12 12 10 10 12 12 10 10 11 11 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 3 8 9 13 14 9 13 14 10 15 10 15 11 16 11 16 1 17 18 1 17 18 1 17 18 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 2 3 2 3 -0.0292 -179.9634 -89.9545 147.5152 32.6285 89.9974 -32.5329 -147.4196 179.9579 0.0774 0.006 -179.8745 -179.9485 -0.0775 0.0034 179.8744 -178.5382 -60.133 62.8345 -56.3868 62.0185 -175.0141 59.1248 177.5301 -59.5025 -0.01 -179.9951 179.8721 -0.1129 -0.0088 179.9876 -179.8815 0.1149 0.0047 179.9893 179.9199 -0.0955 0.0048 -179.9915 -179.9105 0.0933 179.9404 0.0089 -0.1444 179.9241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 126 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= 4005 NPrTT= 20164 LenC2= 3777 LenP2D= 13261. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 7.14D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00430 0.00879 0.01370 0.01625 0.01633 0.01917 0.02122 0.02156 0.02156 0.02157 0.02157 0.02157 0.02163 0.02204 0.04523 0.04877 0.05619 0.05633 0.08975 0.12550 0.13142 0.15999 0.16000 0.16000 0.16001 0.16016 0.16232 0.17570 0.21537 0.22004 0.22333 0.23007 0.24093 0.24609 0.24988 0.25067 0.27903 0.30226 0.33859 0.33881 0.33952 0.34338 0.34416 0.35183 0.35186 0.35207 0.35412 0.38067 0.42193 0.42718 0.45169 0.46475 0.46495 0.47452 0.49499 0.52044 0.89037 RFO step: Lambda=-4.52571786D-06. 1 2 3 0.00147399 0.00000137 0.00000000 0.00000127 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.84191 2.65202 1.88033 2.37369 2.87976 2.68478 2.68396 2.91145 2.08747 2.08752 2.65974 2.07269 2.66184 2.07278 2.68190 2.68076 2.81092 2.08034 2.08032 2.06923 2.06667 1.89835 2.10575 2.10556 2.07145 1.91469 1.93193 1.93176 1.90401 1.90384 1.87690 2.10849 2.08553 2.08911 2.11090 2.08454 2.08770 2.09035 2.06255 2.13028 1.93479 1.83294 1.83270 1.96464 1.96473 1.92504 2.09402 2.11834 2.07081 2.09115 2.11194 2.08009 2.12148 1.96592 2.19579 -0.00100 3.14001 -1.55378 2.62732 0.54798 1.55596 -0.54612 -2.62546 3.11498 -0.03723 0.00462 3.13560 -3.11503 0.03719 -0.00467 -3.13564 -3.14057 -1.09332 1.09562 -1.02161 1.02563 -3.06861 1.02399 3.07124 -1.02301 -0.00231 3.13445 -3.13326 0.00350 0.00240 -3.13473 3.13334 -0.00378 -0.00006 -3.13695 3.13666 -0.00023 0.00001 3.13722 -3.13651 0.00070 -3.13730 0.00369 -0.00070 3.14028 0.00040 0.00079 -0.00042 -0.00106 0.00017 -0.00011 -0.00021 -0.00002 -0.00014 -0.00015 0.00013 -0.00013 0.00021 -0.00012 -0.00008 0.00004 -0.00056 -0.00016 -0.00016 -0.00006 -0.00014 -0.00018 -0.00006 -0.00003 0.00009 -0.00002 0.00002 0.00004 0.00002 0.00001 -0.00008 -0.00002 -0.00004 0.00005 -0.00007 -0.00002 0.00008 -0.00008 0.00014 -0.00006 0.00006 -0.00006 -0.00003 0.00001 -0.00002 0.00002 0.00004 -0.00008 0.00004 0.00005 -0.00013 0.00008 -0.00012 -0.00007 0.00020 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00004 -0.00003 -0.00006 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00161 0.00107 0.00033 -0.00027 -0.00013 -0.00018 -0.00021 -0.00031 -0.00027 -0.00027 -0.00040 -0.00003 -0.00043 -0.00003 0.00007 -0.00017 -0.00040 -0.00025 -0.00024 -0.00008 -0.00009 -0.00036 -0.00010 -0.00013 0.00021 -0.00098 0.00021 0.00021 -0.00017 -0.00017 0.00094 -0.00010 -0.00027 0.00037 -0.00001 -0.00026 0.00027 0.00024 -0.00017 -0.00007 -0.00042 -0.00065 -0.00060 0.00033 0.00034 0.00086 -0.00016 0.00064 -0.00048 -0.00018 0.00080 -0.00062 -0.00088 0.00017 0.00071 0.00000 -0.00003 0.00041 0.00113 -0.00031 -0.00035 0.00037 -0.00107 -0.00101 -0.00097 -0.00026 -0.00022 0.00101 0.00097 0.00026 0.00022 -0.00092 -0.00181 -0.00011 -0.00139 -0.00228 -0.00058 -0.00045 -0.00134 0.00036 0.00004 0.00019 0.00000 0.00015 -0.00004 -0.00018 0.00000 -0.00014 0.00019 0.00004 0.00012 -0.00003 -0.00019 -0.00005 -0.00011 0.00003 0.00016 0.00012 0.00008 0.00005 0.00183 0.00128 -0.00102 -0.00103 0.00066 -0.00005 -0.00025 0.00023 -0.00027 -0.00027 0.00048 -0.00033 0.00069 -0.00030 -0.00012 0.00025 -0.00142 -0.00031 -0.00032 -0.00009 -0.00029 -0.00154 -0.00018 -0.00005 0.00024 0.00044 0.00017 0.00037 0.00031 0.00029 -0.00161 -0.00007 -0.00011 0.00017 -0.00032 -0.00005 0.00037 -0.00033 0.00058 -0.00025 0.00027 -0.00057 -0.00022 0.00022 0.00011 0.00013 0.00018 -0.00064 0.00047 0.00030 -0.00100 0.00070 0.00020 -0.00074 0.00054 -0.00037 0.00085 0.00008 -0.00070 0.00096 0.00047 -0.00031 0.00135 -0.00001 -0.00016 -0.00039 -0.00054 0.00005 0.00015 0.00042 0.00053 0.00019 -0.00021 0.00022 0.00087 0.00047 0.00091 -0.00072 -0.00112 -0.00069 0.00007 -0.00005 0.00023 0.00011 -0.00014 0.00002 -0.00025 -0.00009 0.00022 0.00034 0.00049 0.00061 -0.00018 -0.00035 -0.00047 -0.00063 -0.00057 0.00071 -0.00029 0.00099 0.00344 0.00235 -0.00069 -0.00130 0.00053 -0.00023 -0.00046 -0.00008 -0.00054 -0.00054 0.00008 -0.00036 0.00025 -0.00033 -0.00005 0.00008 -0.00182 -0.00055 -0.00056 -0.00017 -0.00038 -0.00190 -0.00028 -0.00018 0.00045 -0.00055 0.00038 0.00057 0.00014 0.00013 -0.00067 -0.00017 -0.00038 0.00055 -0.00033 -0.00031 0.00064 -0.00009 0.00041 -0.00032 -0.00015 -0.00122 -0.00082 0.00054 0.00045 0.00099 0.00001 0.00000 -0.00001 0.00013 -0.00020 0.00007 -0.00068 -0.00057 0.00125 -0.00036 0.00082 0.00049 0.00043 0.00065 0.00012 0.00006 0.00029 -0.00102 -0.00113 -0.00065 -0.00076 0.00106 0.00112 0.00069 0.00075 -0.00073 -0.00202 0.00011 -0.00052 -0.00181 0.00033 -0.00117 -0.00246 -0.00033 0.00011 0.00014 0.00022 0.00026 -0.00018 -0.00016 -0.00025 -0.00023 0.00041 0.00038 0.00061 0.00057 -0.00038 -0.00040 -0.00058 -0.00060 -0.00041 0.00084 -0.00021 0.00104 3.84535 2.65437 1.87964 2.37239 2.88029 2.68455 2.68350 2.91137 2.08693 2.08698 2.65983 2.07233 2.66209 2.07245 2.68185 2.68085 2.80910 2.07978 2.07976 2.06905 2.06629 1.89645 2.10547 2.10538 2.07190 1.91415 1.93231 1.93233 1.90415 1.90397 1.87623 2.10833 2.08515 2.08966 2.11057 2.08423 2.08834 2.09025 2.06296 2.12996 1.93464 1.83172 1.83188 1.96518 1.96518 1.92603 2.09404 2.11834 2.07080 2.09128 2.11174 2.08016 2.12080 1.96535 2.19704 -0.00136 3.14084 -1.55330 2.62774 0.54863 1.55608 -0.54606 -2.62517 3.11396 -0.03835 0.00397 3.13484 -3.11398 0.03831 -0.00398 -3.13489 -3.14130 -1.09534 1.09574 -1.02213 1.02382 -3.06828 1.02282 3.06877 -1.02334 -0.00220 3.13459 -3.13304 0.00375 0.00222 -3.13489 3.13310 -0.00401 0.00036 -3.13656 3.13727 0.00035 -0.00037 3.13683 -3.13709 0.00010 -3.13771 0.00452 -0.00091 3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001063 0.000171 0.005273 0.001474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.131765e-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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 9 12 21 12 5 6 7 9 13 14 10 15 11 16 10 11 12 17 18 19 20 2.033 1.4034 0.995 1.2561 1.5239 1.4207 1.4203 1.5407 1.1046 1.1047 1.4075 1.0968 1.4086 1.0969 1.4192 1.4186 1.4875 1.1009 1.1009 1.095 1.0936 -DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = -0.0011|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 12 5 5 6 4 4 4 9 9 13 4 4 10 4 4 11 10 10 11 1 1 1 5 5 17 6 6 8 7 7 8 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 21 6 7 7 9 13 14 13 14 14 10 15 15 11 16 16 11 12 12 5 17 18 17 18 18 8 19 19 8 20 20 3 8 8 108.7675 120.6505 120.6396 118.6853 109.7039 110.6916 110.6815 109.0918 109.0822 107.5387 120.8077 119.4923 119.6971 120.9455 119.4355 119.6162 119.768 118.1754 122.056 110.8553 105.0198 105.0058 112.5655 112.5707 110.2966 119.9787 121.3718 118.6489 119.8141 121.0053 119.1801 121.5518 112.6388 125.8094 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 21 21 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 13 13 13 14 14 14 4 4 15 15 4 4 16 16 11 11 12 12 10 10 12 12 10 10 11 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 3 8 9 13 14 9 13 14 10 15 10 15 11 16 11 16 1 17 18 1 17 18 1 17 18 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 2 3 2 -0.0573 179.9095 -89.0252 150.5341 31.3971 89.1501 -31.2906 -150.4276 178.4752 -2.1329 0.2648 179.6567 -178.4783 2.1306 -0.2677 -179.6588 -179.9412 -62.6426 62.7746 -58.5342 58.7644 -175.8184 58.6703 175.9689 -58.6139 -0.1322 179.5909 -179.5228 0.2002 0.1375 -179.6067 179.5274 -0.2168 -0.0032 -179.7337 179.7174 -0.0131 0.0006 179.7495 -179.7087 0.0402 -179.7538 0.2112 -0.04 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 0 219.99909999999988 AuxInfo=1/0/N:6,7,10,11,5,9,4,8,12,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:21BrOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s5;s6s8;s7s8;s2s3s8;s5;s5;s6;s7;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.955777 0.000000 9.128279 2.272990 0.000000 4.230210 4.927503 5.061422 0.000000 2.859252 6.381020 6.529773 1.491475 0.000000 5.052821 4.756174 4.267804 1.394841 2.499778 0.000000 5.031455 4.067103 4.803751 1.394769 2.500284 2.415928 0.000000 6.929081 2.341361 2.392494 2.789718 4.281193 2.415960 2.416083 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-0.18935 -0.36863 -0.09044 -0.02648 -0.08672 0.01112 -0.12411 0.08823 -0.07022 -0.17166 -0.13752 -0.42244 -0.17572 -0.00687 -1.02173 -1.47645 0.15107 -0.31177 -0.12045 0.71703 -0.23008 -0.21437 0.89232 0.16209 -0.05794 -0.57567 -0.12092 -0.75324 0.02311 0.10068 -0.32398 -0.20385 -0.16008 0.06781 -0.15714 0.35228 -0.08782 -0.01670 0.05398 0.04172 -0.01284 -0.05203 -0.05021 0.01686 0.01711 -0.02173 -0.00778 -0.00426 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 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21170 0.76865 0.95390 1.36405 1.35140 0.17170 0.54862 0.54633 0.02358 0.02572 0.02317 1.13227 0.85947 0.94866 0.87209 1.07040 1.14504 1.26654 0.27431 0.35177 0.50971 1.13249 0.85920 0.97280 0.84907 1.22652 1.14187 1.02466 0.36085 0.30464 0.37360 1.17438 0.81392 0.76262 0.35464 0.91461 0.93461 0.75147 -0.15850 -0.24928 0.19373 1.17420 0.81412 0.72449 0.67675 0.87352 0.95633 0.87719 0.08902 0.22194 0.10659 1.17434 0.81400 0.75190 0.54181 0.92954 0.93843 0.76991 0.08839 0.15262 0.24350 1.17434 0.81398 0.75128 0.54275 0.93094 0.93756 0.76918 0.08775 0.15332 0.24457 1.17426 0.81393 0.75790 0.40348 0.89787 0.94315 0.81438 -0.05879 -0.21330 0.22644 1.17440 0.81416 0.72903 0.79600 0.72519 0.97811 0.91772 0.08997 0.35060 0.14797 1.17437 0.81396 0.75529 0.55041 0.93508 0.95282 0.73652 0.08967 0.14194 0.20861 1.17437 0.81395 0.75520 0.55280 0.93656 0.95367 0.73496 0.04357 0.14534 0.21284 1.17453 0.81384 0.80869 0.17488 0.93678 0.80744 0.74376 0.14994 0.10094 0.17149 0.51390 0.24027 0.51400 0.24016 0.51928 0.23123 0.51962 0.23228 0.51379 0.18805 0.51373 0.18897 0.51444 0.21020 0.51513 0.20529 0.47612 0.13556 -0.5842 -1.4782 0.0909 1.5920 -92.3466 -75.9683 -80.5714 9.1066 1.6838 0.7693 -9.3845 6.9938 2.3907 9.1066 1.6838 0.7693 -287.0304 3.3244 10.1258 -47.7617 -43.2605 11.0739 -56.5589 1.0123 5.8495 -4.5145 -5098.7585 -407.4971 -180.1389 226.8809 152.4327 8.5700 -0.6511 65.8479 -1.0879 -910.9792 -847.4667 -106.5937 19.3134 22.3089 1.0989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.99909999999988 AuxInfo=1/0/N:6,7,10,11,5,9,4,8,12,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:21BrOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s5;s6s8;s7s8;s2s3s8;s5;s5;s6;s7;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 9.178501 0.000000 9.274280 2.322095 0.000000 4.340249 5.065733 5.147851 0.000000 2.955873 6.554380 6.644681 1.523906 0.000000 5.167528 4.853692 4.308186 1.420724 2.558952 0.000000 5.166898 4.190701 4.888777 1.420291 2.558441 2.443933 0.000000 7.064335 2.406061 2.444744 2.844270 4.367892 2.447715 2.446121 0.000000 2.033050 7.191938 7.280930 2.505823 1.540672 3.346227 3.346923 5.078615 0.000000 6.489002 3.709655 2.901838 2.459208 3.855653 1.407475 2.823563 1.419198 4.569836 0.000000 6.490147 2.782141 3.712851 2.461471 3.857350 2.826828 1.408583 1.418600 4.572200 2.454727 0.000000 8.521054 1.403388 1.256103 4.331145 5.854706 3.792425 3.824031 1.487476 6.515785 2.494041 2.542618 0.000000 3.085987 6.864804 7.249079 2.175343 1.104641 3.423856 2.713345 4.876028 2.169614 4.602073 4.100709 6.344606 0.000000 3.087151 7.176256 6.975389 2.175237 1.104670 2.714099 3.422949 4.876589 2.169510 4.099942 4.603861 6.330784 1.782128 0.000000 5.005538 5.830598 4.971111 2.180775 2.760989 1.096821 3.438807 3.440496 3.429505 2.171082 3.923629 4.664186 3.747903 2.509898 0.000000 5.003528 4.830983 5.849221 2.179806 2.759340 3.438534 1.096866 3.438840 3.429937 3.920409 2.171241 4.710366 2.507466 3.745734 4.346022 0.000000 2.550536 6.933844 7.312720 2.808276 2.210720 3.815417 3.186236 5.062557 1.100867 4.835006 4.355323 6.439656 2.534861 3.105291 4.145545 3.057249 0.000000 2.550321 7.248473 7.039735 2.809410 2.210776 3.186009 3.817954 5.065018 1.100856 4.354706 4.839984 6.427866 3.105326 2.533858 3.055927 4.147861 1.806809 0.000000 7.254264 4.049064 2.565014 3.458681 4.744558 2.187376 3.918335 2.168691 5.393532 1.094987 3.438148 2.669604 5.562856 4.820612 2.520962 5.015154 5.738177 5.013144 0.000000 7.248323 2.414852 4.013497 3.456651 4.740348 3.920374 2.183391 2.172852 5.390277 3.440716 1.093636 2.758292 4.814147 5.559393 5.017157 2.514045 5.008041 5.739082 4.331318 0.000000 10.135842 0.995028 2.384249 6.011177 7.513260 5.687699 5.181470 3.260544 8.135833 4.445892 3.773433 1.964207 7.847611 8.099273 6.608779 5.822253 7.881656 8.137698 4.592003 3.378448 0.000000 2.8891826 0.1808292 0.1744476 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= 137 137 137 137 137 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= 4005 NPrTT= 20164 LenC2= 3770 LenP2D= 13177. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 8.10D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -511.323840024345 -511.309378255139 0.014461769206 -511.467050218660 -0.157671963522 -511.430217109109 0.036833109551 -511.542571743694 -0.112354634585 -511.556491250560 -0.013919506865 -511.557060523454 -0.000569272894 -511.557190478101 -0.000129954647 -511.557195267382 -0.000004789281 -511.557195762261 -0.000000494878 -511.557195813581 -0.000000051320 -511.557195820726 -0.000000007146 -511.557195821943 -0.000000001217 -511.557195821969 -0.000000000026 -511.557195821974 -0.000000000005 -511.557195822 15 5.009790160330e+02 -2.427841888806e+03 7.955522511061e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 402653184 MDV= 355233647 LenX= 355233647 LenY= 355213885 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.29832804e-01 -5.81561261e-01 3.57643852e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.026633125 -0.000505919 0.002483263 -0.003164868 -0.031067894 -0.000188243 -0.019791346 0.027448734 -0.002941604 0.012040525 -0.000064979 0.002030335 0.008123926 -0.000076632 0.010544494 -0.005856608 0.009133062 -0.002070316 -0.004579520 -0.007843031 -0.001769801 -0.002232378 -0.005232656 -0.000073599 -0.015559839 0.000245787 -0.004172328 0.002936750 0.016932191 -0.000221378 0.009057089 -0.018381672 0.000947106 0.004988142 0.005277985 0.000640584 0.003419468 -0.005309546 -0.000215259 0.003429053 0.005231321 -0.000132581 0.004295556 0.004639848 0.001156729 0.004381273 -0.004659195 0.001253378 -0.001868517 -0.003985833 -0.002076334 -0.001532451 0.004059037 -0.002110577 -0.006981795 0.002215766 -0.000798108 -0.007795160 -0.000587095 -0.000907311 -0.009942424 0.002530724 -0.001378452 0.031067894 0.008795020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -511.567096650336 -511.567257751355 -0.000161101019 -511.567210794624 0.000046956731 -511.567265309967 -0.000054515343 -511.567267646100 -0.000002336132 -511.567267736383 -0.000000090283 -511.567267750546 -0.000000014163 -511.567267752186 -0.000000001640 -511.567267752288 -0.000000000102 -511.567267752297 -0.000000000009 -511.567267752303 -0.000000000005 -511.567267752 11 5.002170048125e+02 -2.405669518635e+03 7.848959370671e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 402653184 MDV= 355233647 LenX= 355233647 LenY= 355213885 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.05044 -0.45381 0.14284 0.22389 -0.40929 -0.00887 -0.05926 0.04052 -0.01640 -0.08022 0.06301 0.03069 -0.07020 -0.21815 -0.17012 -0.49514 -0.13961 -0.01634 -0.97370 -1.40358 0.04030 -0.40537 0.58381 0.44177 -0.06400 0.12315 0.87893 0.21502 -0.23341 0.19234 -0.21649 -0.89731 0.00290 0.07094 0.34690 -0.14827 -0.16056 0.05576 -0.14618 0.33718 -0.08370 -0.01804 0.05647 0.03958 -0.00670 -0.04972 -0.04595 0.01083 -0.01050 -0.02107 -0.01044 -0.00327 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 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21365 0.76799 0.93886 1.36026 1.35368 0.19120 0.56152 0.56582 0.02257 0.02798 0.02526 1.13236 0.85939 0.95248 0.89201 1.04987 1.13132 1.26526 0.27304 0.36859 0.51528 1.13254 0.85915 0.97612 0.85781 1.22208 1.12503 1.02518 0.36940 0.30367 0.37905 1.17445 0.81398 0.75998 0.40165 0.89713 0.92077 0.74521 -0.14704 -0.24561 0.19929 1.17426 0.81415 0.72398 0.69016 0.85779 0.95453 0.86961 0.08759 0.23826 0.09847 1.17439 0.81403 0.75150 0.55861 0.92023 0.92941 0.76468 0.08185 0.14231 0.24607 1.17439 0.81403 0.75107 0.55888 0.92004 0.92889 0.76502 0.08226 0.14048 0.24768 1.17434 0.81400 0.75502 0.44578 0.87864 0.93212 0.80404 -0.06836 -0.21590 0.23098 1.17451 0.81415 0.73247 0.79813 0.68549 0.97361 0.91029 0.12059 0.32002 0.14289 1.17441 0.81399 0.75523 0.56776 0.92672 0.94308 0.73271 0.08472 0.13629 0.21282 1.17441 0.81399 0.75491 0.56801 0.92631 0.94349 0.73365 0.05219 0.14124 0.21494 1.17464 0.81386 0.80745 0.23292 0.91657 0.79414 0.72861 0.14264 0.09451 0.17822 0.51048 0.24552 0.51042 0.24535 0.51456 0.24303 0.51470 0.24415 0.51072 0.19801 0.51068 0.19763 0.50992 0.21700 0.51116 0.21293 0.47164 0.14199 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 O O C C C C C C C C C H H H H H H H H H -0.028795 -0.439607 -0.250014 0.480203 -0.508807 -0.383081 -0.382723 0.249340 -0.672161 -0.347724 -0.323155 0.116416 0.243996 0.244226 0.242409 0.241144 0.291276 0.291692 0.273079 0.275912 0.386373 0.00000 -2.96296266e-01 -5.32141097e-01 9.60004328e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7531 -1.3526 0.2440 1.5672 -94.1327 -76.6050 -81.3028 7.9233 2.4680 0.7918 -10.1192 7.4085 2.7107 7.9233 2.4680 0.7918 -305.6911 1.6700 14.2738 -46.6553 -41.4860 15.2048 -58.3886 0.4263 7.9177 -4.4683 -5334.9491 -419.9056 -198.2463 197.9702 187.6636 -10.2473 1.1361 85.5399 0.9347 -955.9000 -889.0150 -111.2166 22.4608 28.3064 -4.1639 0 -511.5672678 4.15E-9 3.384E-4 -7.5233666,5.5080428,2.0153239,5.89078,1.834866,0.5886934 C01 [X(C9H9Br1O2)] -0.2962963 -0.5321411 0.0960004 @ 0.000397697 -0.000009751 0.000024197 -0.000706273 -0.000794603 -0.000103710 0.000477590 -0.000957852 0.000062742 -0.000418852 -0.000095033 -0.000074563 0.000122481 0.000030085 -0.000025461 0.000251280 0.000133759 0.000038107 0.000379078 -0.000106350 0.000068280 -0.000603379 0.000140039 -0.000086635 -0.000528309 0.000017346 -0.000187829 -0.000177954 -0.000157709 -0.000030998 -0.000337198 0.000017176 -0.000070525 0.000359549 0.001706753 0.000039613 0.000007927 0.000183064 0.000004400 0.000026076 -0.000195222 0.000015338 -0.000032202 -0.000135520 0.000014693 -0.000021206 0.000129066 0.000007688 0.000091949 0.000110403 0.000103761 0.000056031 -0.000111869 0.000113409 0.000078015 -0.000023216 0.000017999 0.000152407 0.000068343 0.000023392 0.000425294 0.000051090 0.000046099 219.99909999999988 AuxInfo=1/0/N:6,7,10,11,5,9,4,8,12,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:21BrOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s5;s6s8;s7s8;s2s3s8;s5;s5;s6;s7;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000104068 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.99909999999988 0 1 AuxInfo=1/0/N:6,7,10,11,5,9,4,8,12,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:21BrOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s5;s6s8;s7s8;s2s3s8;s5;s5;s6;s7;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2274.inp" -scrdir="/scratch/" chk=000104068-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 000104068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 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 (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| 0.001699 0.000335 0.010207 0.003546 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.495023e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 608.9893177482 139 319 139 43 43 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 0 219.99909999999988 AuxInfo=1/0/N:6,7,10,11,5,9,4,8,12,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:21BrOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s5;s6s8;s7s8;s2s3s8;s5;s5;s6;s7;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 9.178501 0.000000 9.274280 2.322095 0.000000 4.340249 5.065733 5.147851 0.000000 2.955873 6.554381 6.644681 1.523906 0.000000 5.167528 4.853692 4.308185 1.420725 2.558952 0.000000 5.166898 4.190701 4.888777 1.420292 2.558441 2.443934 0.000000 7.064335 2.406061 2.444744 2.844269 4.367892 2.447715 2.446121 0.000000 2.033049 7.191939 7.280930 2.505823 1.540672 3.346228 3.346923 5.078615 0.000000 6.489001 3.709655 2.901838 2.459208 3.855653 1.407474 2.823563 1.419198 4.569836 0.000000 6.490147 2.782141 3.712851 2.461471 3.857351 2.826828 1.408583 1.418599 4.572201 2.454726 0.000000 8.521054 1.403388 1.256103 4.331145 5.854706 3.792424 3.824031 1.487477 6.515785 2.494041 2.542618 0.000000 3.085987 6.864804 7.249079 2.175343 1.104642 3.423857 2.713346 4.876028 2.169613 4.602073 4.100709 6.344606 0.000000 3.087151 7.176256 6.975389 2.175237 1.104669 2.714099 3.422950 4.876588 2.169509 4.099942 4.603861 6.330784 1.782129 0.000000 5.005538 5.830598 4.971111 2.180775 2.760989 1.096821 3.438807 3.440496 3.429505 2.171082 3.923629 4.664186 3.747903 2.509898 0.000000 5.003527 4.830983 5.849221 2.179806 2.759340 3.438535 1.096866 3.438839 3.429937 3.920409 2.171241 4.710366 2.507466 3.745734 4.346022 0.000000 2.550535 6.933844 7.312720 2.808276 2.210721 3.815418 3.186236 5.062557 1.100868 4.835006 4.355323 6.439656 2.534861 3.105291 4.145545 3.057250 0.000000 2.550321 7.248473 7.039734 2.809410 2.210776 3.186010 3.817954 5.065017 1.100856 4.354705 4.839984 6.427866 3.105327 2.533858 3.055927 4.147861 1.806809 0.000000 7.254263 4.049064 2.565013 3.458680 4.744558 2.187375 3.918335 2.168691 5.393532 1.094987 3.438147 2.669604 5.562856 4.820612 2.520962 5.015154 5.738177 5.013144 0.000000 7.248322 2.414852 4.013497 3.456651 4.740348 3.920374 2.183391 2.172851 5.390277 3.440716 1.093636 2.758292 4.814147 5.559392 5.017157 2.514045 5.008041 5.739081 4.331318 0.000000 10.135842 0.995028 2.384249 6.011176 7.513260 5.687699 5.181470 3.260544 8.135833 4.445892 3.773433 1.964206 7.847611 8.099273 6.608779 5.822254 7.881655 8.137698 4.592002 3.378448 0.000000 C9H9BrO2 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 0 219.99909999999988 AuxInfo=1/0/N:6,7,10,11,5,9,4,8,12,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:21BrOO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;;s1s5;s6s8;s7s8;s2s3s8;s5;s5;s6;s7;s9;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 2.8891823 0.1808293 0.1744476 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= 4005 NPrTT= 20164 LenC2= 3770 LenP2D= 13177. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 8.10D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -511.346751526178 -511.306344986935 0.040406539243 -511.469407661137 -0.163062674202 -511.435899002614 0.033508658524 -511.543088982482 -0.107189979868 -511.566610246754 -0.023521264272 -511.567086201657 -0.000475954903 -511.567278372018 -0.000192170360 -511.567284842575 -0.000006470558 -511.567285495034 -0.000000652459 -511.567285587376 -0.000000092342 -511.567285598080 -0.000000010704 -511.567285599755 -0.000000001675 -511.567285599815 -0.000000000060 -511.567285599825 -0.000000000009 -511.567285600 15 5.002169807912e+02 -2.405669491824e+03 7.848959076847e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=48791696. IVT= 78451 IEndB= 78451 NGot= 402653184 MDV= 355233419 LenX= 355233419 LenY= 355213657 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= 9730 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= 402652831 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=48719680. 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= 9730 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= 6.25D-15 1.52D-09 XBig12= 3.92D+02 1.25D+01. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-15 1.52D-09 XBig12= 9.10D+01 1.64D+00. 63 vectors produced by pass 2 Test12= 6.25D-15 1.52D-09 XBig12= 5.54D-01 1.55D-01. 63 vectors produced by pass 3 Test12= 6.25D-15 1.52D-09 XBig12= 3.49D-04 2.78D-03. 44 vectors produced by pass 4 Test12= 6.25D-15 1.52D-09 XBig12= 6.12D-08 3.69D-05. 7 vectors produced by pass 5 Test12= 6.25D-15 1.52D-09 XBig12= 4.47D-12 2.04D-07. 1 vectors produced by pass 6 Test12= 6.25D-15 1.52D-09 XBig12= 1.40D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.99D-15 Solved reduced A of dimension 305 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.755 -1.201 104.110 13.694 -0.727 59.213 336.910 -12.692 229.876 35.924 -4.212 89.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT682.600S 2017-07-29T01:36:35.000+02:00 -18.81693 -18.77087 -10.04455 -9.96371 -9.94414 -9.94074 -9.93013 -9.92956 -9.92855 -9.92792 -9.92780 -1.02163 -0.94033 -0.80723 -0.76604 -0.72999 -0.69861 -0.67784 -0.61240 -0.57750 -0.56661 -0.53688 -0.49057 -0.45209 -0.43987 -0.41819 -0.41239 -0.40610 -0.40433 -0.39452 -0.38928 -0.36319 -0.34542 -0.33976 -0.33526 -0.31895 -0.31542 -0.28220 -0.25046 -0.24969 -0.24485 -0.24218 -0.24041 -0.10149 -0.05947 -0.05698 -0.00779 0.03309 0.03551 0.03684 0.04607 0.08162 0.08789 0.10607 0.11037 0.13430 0.13680 0.13966 0.14633 0.14937 0.16005 0.16638 0.18313 0.19939 0.20721 0.21224 0.24027 0.24405 0.25443 0.26649 0.26794 0.27996 0.29562 0.30867 0.32281 0.33812 0.34877 0.35115 0.36571 0.36920 0.37340 0.38503 0.39393 0.40416 0.41507 0.42234 0.42519 0.43432 0.45187 0.46352 0.46607 0.48686 0.49552 0.51885 0.54976 0.57373 0.59125 0.61106 0.62692 0.64734 0.65371 0.67657 0.70518 0.73605 0.78701 0.80372 0.82280 0.84001 0.87248 0.91655 0.92484 0.95960 0.96665 0.99879 1.03497 1.06128 1.06732 1.06937 1.09380 1.13505 1.18276 1.23580 1.33009 1.35173 1.45774 1.57115 1.71436 6.39643 22.26740 22.45304 22.50596 22.55442 22.56471 22.63152 22.64533 22.70324 22.76140 41.45335 41.53660 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 O O C C C C C C C C C H H H H H H H H H -0.028792 -0.439613 -0.250017 0.480176 -0.508802 -0.383116 -0.382721 0.249367 -0.672169 -0.347743 -0.323127 0.116420 0.244001 0.244230 0.242420 0.241154 0.291281 0.291696 0.273080 0.275903 0.386372 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O C C C C C C C C C -0.028792 -0.053241 -0.250017 0.480176 -0.020572 -0.140696 -0.141567 0.249367 -0.089192 -0.074663 -0.047224 0.116420 0.00000 -3.04566157e-01 -5.29573195e-01 8.36959723e-02 2.06754597e+02 -1.20089713e+00 1.04110270e+02 1.36937664e+01 -7.26607357e-01 5.92126685e+01 -5.8097 -0.0003 -0.0002 0.0002 5.8740 18.6854 33.0368 46.0988 70.5787 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 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