Gaussian 09 GINC-KIMIK2022 CBGUSER 000260481 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 183.96699999999993 0 1 AuxInfo=1/0/N:8,7,5,4,6,9,1,2,3/CRV:6.3,9.1/rA:20BrOO1CCCCCC3HHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s2s3s6;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26042.inp" -scrdir="/scratch/" chk=000260481.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 000260481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 6 9 20 9 5 6 7 10 8 11 12 9 13 14 15 16 17 18 19 1.9649 1.3797 0.9951 1.2041 1.5464 1.5449 1.5267 1.1217 1.5254 1.1083 1.1087 1.5093 1.1218 1.1009 1.0961 1.0969 1.0971 1.0968 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 6 7 4 4 4 8 8 11 1 1 1 4 4 9 4 4 4 14 14 15 5 5 5 17 17 18 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 20 6 7 10 7 10 10 8 11 12 11 12 12 4 9 13 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 6 6 112.924 108.7708 111.5872 108.5454 112.3001 106.9713 108.497 111.8424 110.3592 109.813 109.1934 109.7029 105.746 111.8817 106.8645 105.1718 112.9387 109.825 109.8372 112.2099 111.2694 112.0243 107.1502 106.7076 107.1673 111.7181 111.0144 111.8922 107.2161 107.4026 107.3502 120.0125 108.1025 131.8822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 4 4 4 11 11 11 12 12 12 1 1 4 4 13 13 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 3 6 8 11 12 8 11 12 8 11 12 1 9 13 1 9 13 1 9 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 1.8703 -178.6699 159.0845 37.3134 -78.8775 -76.4801 161.7489 45.558 43.0323 -78.7388 165.0703 -176.5547 62.818 -60.1573 59.4321 -61.1951 175.8296 -59.4939 179.8789 56.9036 -71.4929 48.5552 168.4982 50.9397 170.9878 -69.0692 168.9661 -70.9858 48.9572 58.9779 178.6017 -61.4874 -178.583 -58.9591 60.9518 -63.1233 56.5006 176.4115 111.6773 -68.951 -124.875 54.4967 -1.9065 177.4653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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 20 20 20 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= 2850 NPrTT= 13902 LenC2= 2784 LenP2D= 10068. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 3.84D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00158 0.00306 0.00412 0.00694 0.01957 0.03395 0.03482 0.04140 0.04364 0.04653 0.04818 0.05216 0.05477 0.05538 0.05602 0.05695 0.05957 0.08405 0.11319 0.12035 0.13515 0.15374 0.15903 0.15991 0.16001 0.16005 0.16033 0.16367 0.17839 0.17897 0.19345 0.22111 0.23778 0.24642 0.27700 0.28160 0.29366 0.29821 0.30879 0.31171 0.31636 0.31878 0.32763 0.32853 0.33918 0.34048 0.34068 0.34081 0.34126 0.34793 0.46194 0.48529 0.90641 RFO step: Lambda=-1.19433129D-07. 1 2 3 0.00145239 0.00000130 0.00000000 0.00000102 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 3.89020 2.64865 1.88213 2.36054 2.95472 2.91512 2.91916 2.09753 2.91876 2.09748 2.09294 2.88050 2.08072 2.08320 2.08606 2.08569 2.08649 2.08839 2.09063 1.90885 1.88247 1.96047 1.87459 2.00701 1.84041 1.89096 1.97434 1.90864 1.90189 1.89659 1.91358 1.86570 1.95341 1.84265 1.77692 2.03233 1.94247 1.89631 1.93893 1.92041 1.93683 1.89967 1.88729 1.87915 1.94906 1.92983 1.93924 1.87758 1.88426 1.88120 2.13363 1.91819 2.23112 0.06134 -3.10240 2.89866 0.78234 -1.25132 -1.15492 3.01195 0.97829 0.92259 -1.19373 3.05580 -3.04220 1.11931 -1.06679 1.03847 -1.08321 3.01388 -1.04335 3.11816 0.93206 -1.01687 1.08805 -3.11717 1.14492 -3.03334 -0.95537 -3.08476 -0.97984 1.09812 1.11328 -3.07984 -0.99166 -3.04679 -0.95673 1.13145 -1.01337 1.07669 -3.11831 1.52464 -1.64068 -2.57940 0.53848 -0.37014 2.74774 0.00004 -0.00016 -0.00003 0.00001 0.00005 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00006 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00005 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00007 -0.00003 -0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00023 -0.00019 0.00000 -0.00001 0.00010 -0.00001 -0.00001 0.00006 0.00000 -0.00001 -0.00002 -0.00035 0.00004 -0.00005 -0.00007 -0.00004 -0.00008 -0.00005 -0.00008 -0.00005 -0.00014 0.00005 -0.00003 -0.00001 0.00021 -0.00006 0.00015 -0.00010 0.00006 -0.00010 0.00002 -0.00004 0.00021 0.00004 -0.00019 0.00009 -0.00010 -0.00008 -0.00002 0.00008 -0.00002 0.00004 -0.00005 -0.00003 0.00009 -0.00001 -0.00005 -0.00006 0.00004 -0.00001 -0.00015 0.00002 0.00013 0.00011 -0.00010 -0.00045 -0.00035 -0.00028 -0.00053 -0.00043 -0.00036 -0.00060 -0.00051 -0.00043 -0.00021 -0.00051 -0.00038 -0.00015 -0.00045 -0.00032 -0.00021 -0.00051 -0.00038 0.00073 0.00082 0.00082 0.00058 0.00066 0.00066 0.00079 0.00087 0.00087 0.00018 0.00015 0.00010 0.00008 0.00005 0.00000 -0.00001 -0.00004 -0.00009 0.00071 0.00049 0.00108 0.00085 0.00094 0.00071 0.00016 -0.00021 -0.00006 0.00006 0.00011 -0.00009 0.00004 -0.00006 -0.00007 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00004 0.00001 0.00003 0.00002 0.00031 0.00005 0.00009 -0.00001 0.00003 -0.00010 -0.00008 0.00005 -0.00009 0.00002 -0.00003 0.00011 -0.00006 -0.00020 -0.00005 -0.00010 0.00019 -0.00005 0.00018 0.00016 0.00011 0.00001 -0.00013 -0.00010 -0.00006 0.00000 0.00003 0.00009 -0.00008 -0.00002 -0.00004 0.00004 0.00012 -0.00015 -0.00021 0.00024 -0.00177 -0.00170 -0.00159 -0.00163 -0.00156 -0.00144 -0.00168 -0.00160 -0.00149 0.00066 0.00074 0.00038 0.00047 0.00056 0.00020 0.00062 0.00071 0.00035 -0.00045 -0.00044 -0.00044 -0.00029 -0.00027 -0.00027 -0.00045 -0.00044 -0.00043 -0.00065 -0.00072 -0.00069 -0.00076 -0.00083 -0.00080 -0.00079 -0.00086 -0.00084 -0.00024 0.00025 -0.00041 0.00008 -0.00018 0.00031 0.00038 -0.00040 -0.00006 0.00005 0.00021 -0.00010 0.00003 0.00000 -0.00007 -0.00001 0.00001 -0.00034 0.00004 -0.00002 -0.00005 0.00000 -0.00007 -0.00001 -0.00006 0.00026 -0.00009 0.00014 -0.00004 0.00002 0.00011 -0.00014 0.00020 -0.00019 0.00008 -0.00013 0.00013 -0.00010 0.00001 -0.00001 -0.00029 0.00028 -0.00016 0.00010 0.00014 0.00018 -0.00001 -0.00009 -0.00015 -0.00009 0.00010 0.00001 0.00004 -0.00014 0.00002 -0.00005 -0.00011 0.00014 -0.00002 -0.00010 0.00014 -0.00222 -0.00205 -0.00187 -0.00216 -0.00199 -0.00181 -0.00228 -0.00211 -0.00193 0.00045 0.00024 0.00000 0.00033 0.00011 -0.00012 0.00042 0.00020 -0.00003 0.00028 0.00038 0.00038 0.00029 0.00039 0.00039 0.00034 0.00044 0.00044 -0.00047 -0.00057 -0.00059 -0.00068 -0.00078 -0.00080 -0.00080 -0.00090 -0.00092 0.00047 0.00073 0.00067 0.00093 0.00076 0.00102 3.89058 2.64825 1.88207 2.36060 2.95492 2.91502 2.91919 2.09753 2.91869 2.09748 2.09295 2.88017 2.08076 2.08318 2.08600 2.08569 2.08643 2.08838 2.09058 1.90911 1.88238 1.96061 1.87456 2.00703 1.84052 1.89082 1.97453 1.90844 1.90196 1.89646 1.91371 1.86560 1.95342 1.84265 1.77664 2.03261 1.94231 1.89641 1.93906 1.92059 1.93683 1.89958 1.88714 1.87906 1.94916 1.92984 1.93928 1.87744 1.88428 1.88116 2.13352 1.91833 2.23109 0.06124 -3.10226 2.89644 0.78029 -1.25318 -1.15708 3.00996 0.97648 0.92031 -1.19584 3.05387 -3.04175 1.11955 -1.06678 1.03880 -1.08309 3.01376 -1.04293 3.11836 0.93203 -1.01659 1.08843 -3.11679 1.14521 -3.03295 -0.95499 -3.08442 -0.97940 1.09856 1.11281 -3.08041 -0.99225 -3.04747 -0.95751 1.13065 -1.01417 1.07579 -3.11924 1.52511 -1.63994 -2.57873 0.53940 -0.36937 2.74876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000024 0.005838 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.028250e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 6 9 20 9 5 6 7 10 8 11 12 9 13 14 15 16 17 18 19 2.0586 1.4016 0.996 1.2491 1.5636 1.5426 1.5448 1.11 1.5445 1.1099 1.1075 1.5243 1.1011 1.1024 1.1039 1.1037 1.1041 1.1051 1.1063 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 5 5 5 6 6 7 4 4 4 8 8 11 1 1 1 4 4 9 4 4 4 14 14 15 5 5 5 17 17 18 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 20 6 7 10 7 10 10 8 11 12 11 12 12 4 9 13 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 6 6 109.3693 107.8576 112.3266 107.4064 114.993 105.4476 108.3441 113.1211 109.3569 108.9701 108.6668 109.6402 106.8965 111.9223 105.5763 101.8103 116.444 111.2952 108.6506 111.0924 110.0311 110.9724 108.8432 108.1338 107.6676 111.673 110.5711 111.1101 107.5774 107.96 107.785 122.248 109.9043 127.8335 -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 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 20 20 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 4 4 4 11 11 11 12 12 12 1 1 4 4 13 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 3 6 8 11 12 8 11 12 8 11 12 1 9 13 1 9 13 1 9 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3.5146 -177.7545 166.0811 44.8248 -71.6952 -66.1719 172.5718 56.0518 52.8605 -68.3958 175.0842 -174.305 64.1318 -61.1224 59.5001 -62.0631 172.6827 -59.7795 178.6573 53.4031 -58.2626 62.3406 -178.6008 65.5993 -173.7976 -54.7389 -176.7439 -56.1407 62.9179 63.7865 -176.4617 -56.8176 -174.5683 -54.8166 64.8275 -58.062 61.6898 -178.6662 87.3552 -94.0038 -147.7886 30.8524 -21.2072 -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 0 183.96699999999993 AuxInfo=1/0/N:8,7,5,4,6,9,1,2,3/CRV:6.3,9.1/rA:20BrOO1CCCCCC3HHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s2s3s6;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.656229 0.000000 3.382587 2.239492 0.000000 2.917275 3.511398 3.137753 0.000000 4.300894 3.591460 3.601984 1.546368 0.000000 1.964949 2.340018 2.480838 1.544907 2.513059 0.000000 3.295457 4.330989 3.077789 1.526665 2.541477 2.550958 0.000000 5.423200 5.103211 5.004347 2.544294 1.525426 3.851132 3.199848 0.000000 2.803549 1.379684 1.204109 2.546058 3.022785 1.509331 3.064745 4.522081 0.000000 3.045308 4.329488 4.171532 1.121738 2.180129 2.157944 2.162315 2.653056 3.481406 0.000000 4.480941 3.219705 3.913275 2.193628 1.108274 2.588824 3.480603 2.160274 3.083093 2.649011 0.000000 4.725185 3.432729 3.132192 2.186937 1.108697 2.914084 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0.000000 4.226144 0.995978 2.402073 4.506099 4.675310 3.270283 5.152789 6.200775 1.970387 5.335501 4.505359 4.234872 3.391074 4.758119 6.166469 5.416350 6.637715 6.583077 6.803332 0.000000 1.3646904 0.7207427 0.5646149 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= 113 113 113 113 113 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2850 NPrTT= 13902 LenC2= 2784 LenP2D= 10025. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 3.66D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -398.305793883167 -398.297304501244 0.008489381923 -398.490165811566 -0.192861310322 -398.360374686913 0.129791124653 -398.548390135179 -0.188015448266 -398.571599382384 -0.023209247205 -398.571954668867 -0.000355286483 -398.571993161461 -0.000038492594 -398.571999391503 -0.000006230042 -398.571999806605 -0.000000415102 -398.571999847719 -0.000000041114 -398.571999848811 -0.000000001092 -398.571999848876 -0.000000000064 -398.571999848874 0.000000000002 -398.571999849 14 3.881945968412e+02 -1.831326215667e+03 5.916815087416e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21771066. IVT= 58253 IEndB= 58253 NGot= 939524096 MDV= 918719383 LenX= 918719383 LenY= 918706173 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.02680366e-01 6.53004435e-01 3.45644500e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.013636723 -0.018731576 0.003545255 -0.004135738 0.017916983 0.024425177 -0.010923482 -0.008927407 -0.070515038 -0.000545959 -0.005367119 0.004997251 -0.002686131 0.005921916 0.002416254 0.017833706 0.007207343 0.012806598 -0.000015417 -0.004296631 -0.011099578 0.006000352 0.001809093 -0.001826802 0.005162666 0.009578662 0.051941697 -0.003402490 0.006344219 -0.002800414 0.000054663 -0.000427101 0.001411336 -0.000841497 -0.001107779 -0.000579400 -0.003167670 -0.002774394 -0.013654560 -0.000283333 0.002040041 0.000439810 0.005906210 -0.000819223 -0.000331914 -0.001627742 -0.004184087 0.001209582 0.001240681 -0.002547951 -0.004366947 0.003250580 0.004703519 -0.000126333 0.000537244 -0.003434618 0.005457997 0.001280082 -0.002903890 -0.003349970 0.070515038 0.013382395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -398.581104422083 -398.581183955691 -0.000079533608 -398.581182957626 0.000000998065 -398.581184455901 -0.000001498275 -398.581184701464 -0.000000245563 -398.581184720098 -0.000000018634 -398.581184720862 -0.000000000764 -398.581184720876 -0.000000000014 -398.581184720888 -0.000000000012 -398.581184720886 0.000000000003 -398.581184721 10 3.877706849094e+02 -1.815653918421e+03 5.841228150379e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21769835. IVT= 58253 IEndB= 58253 NGot= 939524096 MDV= 918719383 LenX= 918719383 LenY= 918706173 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= 6441 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825053 -18.783987 -10.057136 -9.980349 -9.926822 -9.907159 -9.891927 -9.880137 -1.032436 -0.952762 -0.780716 -0.727750 -0.675163 -0.651138 -0.592975 -0.553990 -0.513067 -0.466695 -0.427883 -0.425010 -0.413345 -0.406344 -0.380524 -0.359879 -0.348965 -0.343353 -0.328813 -0.322726 -0.304923 -0.297375 -0.290268 -0.288785 -0.257857 -0.247835 -0.240491 -0.105305 -0.024877 0.019750 0.040505 0.052446 0.060476 0.092852 0.097728 0.109622 0.116231 0.125527 0.136161 0.141153 0.147158 0.154373 0.171709 0.183746 0.197658 0.206036 0.210341 0.219788 0.222170 0.248832 0.255929 0.279982 0.292784 0.309471 0.316339 0.343999 0.353359 0.361243 0.375936 0.389499 0.416359 0.431603 0.435487 0.445064 0.459195 0.467261 0.488098 0.491348 0.503350 0.534608 0.589873 0.602040 0.642005 0.693288 0.739724 0.783647 0.816497 0.851970 0.885663 0.925954 0.958680 0.963595 1.002997 1.015633 1.050143 1.062914 1.072786 1.119025 1.144670 1.180111 1.213523 1.232211 1.306219 1.364762 1.577242 1.681918 6.912546 22.357989 22.504861 22.579119 22.615509 22.653710 22.654703 41.440646 41.519880 29.116000 29.116812 15.957819 15.957968 15.959257 15.958455 15.957465 15.956500 2.510461 2.857698 1.119974 1.014029 1.301925 1.457038 1.498503 1.563283 1.448610 1.444137 1.539160 1.714994 1.295219 1.137628 1.261903 1.631106 1.727940 1.080149 1.129188 1.170242 1.289734 1.435276 1.590739 1.758973 1.242526 0.801128 1.883506 1.775860 1.911939 1.210436 0.509248 0.500285 0.577804 0.996412 1.200306 1.158210 1.455949 1.417089 1.162303 1.273262 1.424444 1.088913 1.108707 1.450141 1.213992 1.119790 1.190292 1.396571 1.303907 1.398082 1.665020 1.449677 1.350662 1.264837 1.516312 1.672227 1.733172 1.739730 2.216827 1.754205 1.584089 2.109640 2.268045 1.630684 1.431890 2.327638 1.499922 2.425680 1.947476 1.767423 1.793933 2.722125 2.560359 2.255796 2.729362 2.550741 2.831934 2.881487 3.084624 2.940047 2.963764 2.792837 2.951401 2.936390 2.797883 2.672424 2.565844 2.617591 2.600142 2.729530 2.648588 2.696446 2.705932 2.763036 4.855423 5.208376 3.278965 57.399686 57.407128 57.400529 57.394696 57.370570 57.388251 105.853668 105.842332 3.877706849094D+02 PT1013.400S 2018-02-19T16:09:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O C C C C C C H H H H H H H H H H H 0.048414 -0.416356 -0.178050 0.038206 -0.382121 -0.663131 -0.734003 -0.711763 0.245422 0.227219 0.210156 0.216813 0.336502 0.268831 0.214790 0.238397 0.219578 0.225244 0.217122 0.378731 0.00000 -9.90716 -9.89193 -9.88014 -1.03244 -0.95276 -0.78072 -0.72775 -0.67516 -0.65114 -0.59298 -0.55399 -0.51307 -0.46669 -0.42788 -0.42501 -0.41335 -0.40634 -0.38052 -0.35988 -0.34897 -0.34335 -0.32881 -0.32273 -0.30492 -0.29738 -0.29027 -0.28879 -0.25786 -0.24784 -0.24049 -0.10531 -0.02488 0.01975 0.04050 0.05245 0.06048 0.09285 0.09773 0.10962 0.11623 0.12553 0.13616 0.14115 0.14716 0.15437 0.17171 0.18375 0.19766 0.20604 0.21034 0.21979 0.22217 0.24883 0.25593 0.27998 0.29278 0.30947 0.31634 0.34400 0.35336 0.36124 0.37594 0.38950 0.41636 0.43160 0.43549 0.44506 0.45919 0.46726 0.48810 0.49135 0.50335 0.53461 0.58987 0.60204 0.64201 0.69329 0.73972 0.78365 0.81650 0.85197 0.88566 0.92595 0.95868 0.96360 1.00300 1.01563 1.05014 1.06291 1.07279 1.11902 1.14467 1.18011 1.21352 1.23221 1.30622 1.36476 1.57724 1.68192 6.91255 22.35799 22.50486 22.57912 22.61551 22.65371 22.65470 41.44065 41.51988 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82505 -18.78399 -10.05714 -9.98035 -9.92682 -9.90716 -9.89193 -9.88014 -1.03244 -0.95276 -0.78072 -0.72775 -0.67516 -0.65114 -0.59298 -0.55399 -0.51307 -0.46669 -0.42788 -0.42501 -0.41335 -0.40634 -0.38052 -0.35988 -0.34897 -0.34335 -0.32881 -0.32273 -0.30492 -0.29738 -0.29027 -0.28879 -0.25786 -0.24784 -0.24049 -0.10531 -0.02488 0.01975 0.04050 0.05245 0.06048 0.09285 0.09773 0.10962 0.11623 0.12553 0.13616 0.14115 0.14716 0.15437 0.17171 0.18375 0.19766 0.20604 0.21034 0.21979 0.22217 0.24883 0.25593 0.27998 0.29278 0.30947 0.31634 0.34400 0.35336 0.36124 0.37594 0.38950 0.41636 0.43160 0.43549 0.44506 0.45919 0.46726 0.48810 0.49135 0.50335 0.53461 0.58987 0.60204 0.64201 0.69329 0.73972 0.78365 0.81650 0.85197 0.88566 0.92595 0.95868 0.96360 1.00300 1.01563 1.05014 1.06291 1.07279 1.11902 1.14467 1.18011 1.21352 1.23221 1.30622 1.36476 1.57724 1.68192 6.91255 22.35799 22.50486 22.57912 22.61551 22.65371 22.65470 41.44065 41.51988 0.00007 0.00005 -0.00041 0.00014 -0.00018 -0.00023 -0.00015 0.00002 0.00731 0.00144 0.30990 0.38704 0.32467 0.07726 0.00799 -0.10941 0.02996 -0.04102 0.08447 0.04090 0.04001 0.03717 0.03249 0.04620 -0.03944 0.00398 -0.02922 -0.00045 -0.01561 -0.00289 -0.00713 -0.01021 -0.00079 -0.00041 -0.00186 0.12636 -0.10766 -0.02071 -0.02398 0.00776 0.02600 -0.01821 0.05485 0.02545 -0.03782 0.00314 0.00582 0.01516 -0.03846 0.00014 -0.01421 0.01022 0.01352 -0.04760 -0.03533 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0.01003 0.59870 -0.07488 -0.08024 0.12352 0.28519 0.38576 -0.10437 -0.17707 -0.42678 0.60184 0.29180 0.02207 -0.62898 0.16304 -0.00782 -0.02008 -0.52637 0.07175 -0.17615 -0.21773 -0.03023 -1.31948 -0.42233 0.77582 -0.00242 -0.54754 0.49435 -0.92307 0.99592 -1.03070 -1.04588 0.79854 -0.08643 0.24833 -0.49334 -0.28167 0.02062 -0.01360 -0.01013 -0.20629 -0.02778 0.06265 0.08305 0.07392 -0.00832 0.09029 -0.00346 -0.00144 0.00033 -0.00002 0.00031 0.00004 0.00008 -0.00001 0.00003 0.00003 0.08939 -0.09249 -0.03190 -0.00995 0.06743 0.07661 -0.11091 0.12216 -0.11191 -0.04474 -0.05332 0.03753 0.06866 -0.03371 0.01483 -0.07581 -0.10974 0.00507 -0.03668 -0.00060 0.03565 -0.00812 -0.00590 -0.01220 0.00973 -0.00512 0.00814 0.00994 -0.01622 0.15668 0.02877 0.05376 -0.11702 -0.02915 0.04292 0.00996 -0.02605 -0.02499 -0.04780 0.00160 -0.01599 0.01019 -0.03048 0.03320 -0.04776 -0.02248 0.03849 -0.03870 0.00524 0.03137 0.02231 0.03705 -0.03763 -0.01023 -0.00586 0.04485 0.03003 -0.04685 -0.06524 -0.04139 0.04004 -0.00528 0.00467 -0.06117 -0.06428 -0.03453 0.08896 0.02993 0.10837 0.13478 -0.13035 -0.18685 0.07653 0.14267 0.43153 -0.03147 0.44402 0.32263 -0.09005 0.42917 0.44281 -0.58789 0.42743 -0.45500 -0.33514 -0.04654 -0.08271 -0.04770 0.04942 -0.14417 -0.21855 -0.08846 -0.03375 0.03684 -0.49924 0.40147 0.02327 -0.01339 -0.00322 0.00091 -0.00157 -0.00345 0.00063 -0.02667 0.01198 0.00043 -0.00009 -0.00049 0.00139 0.00031 0.00009 -0.00005 0.00027 0.00985 0.00400 -0.01902 -0.00585 0.02666 0.03156 -0.05049 0.06198 -0.06132 -0.02288 -0.02492 0.01610 0.05416 -0.01502 0.00560 -0.03856 -0.08255 0.00959 -0.04269 0.00251 0.03332 -0.00913 -0.00574 -0.01907 0.00562 -0.01093 0.03630 0.02766 -0.07513 1.04672 0.20764 0.38986 -0.75478 -0.32419 0.25540 0.01449 -0.17370 -0.43081 -0.33114 0.12019 -0.16858 0.13321 -0.31749 -0.15388 -0.43362 -0.32625 0.17790 -0.25108 0.09330 0.16204 -0.02177 0.10948 -0.33918 -0.00532 0.00622 0.07031 0.53426 -0.12814 0.16153 0.12159 -0.24007 -0.15281 0.31991 -0.24494 -0.13709 -0.34778 0.18163 -0.05814 0.35482 0.29388 -0.01782 0.24019 -0.02140 0.08731 -0.88410 0.06131 -1.42267 -0.81030 0.25189 -1.08056 -0.61020 -0.17184 -0.13409 -0.15420 0.11476 0.16227 -0.18376 0.17879 0.07464 -0.12232 -0.25576 -0.43094 -0.02957 -0.03811 0.32252 -0.27369 -0.01021 -0.00004 0.04952 -0.04936 0.02046 0.01073 0.00342 -0.00582 0.00515 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.21580 0.76912 1.20142 1.07467 1.36421 0.41749 0.31534 0.54584 0.02749 0.02483 0.03013 1.13238 0.85935 0.95583 0.89244 1.14288 1.10978 1.18791 0.37689 0.33462 0.41018 1.13255 0.85913 0.97929 0.85240 1.13444 1.18450 1.05271 0.40504 0.40676 0.20633 1.17437 0.81413 0.72635 0.55916 0.82213 0.88411 0.89716 -0.01195 0.07535 0.02449 1.17431 0.81426 0.72424 0.63088 0.85515 0.87012 0.92437 0.05666 0.13621 0.18732 1.17455 0.81390 0.72684 0.82319 0.83040 0.75685 0.94720 0.12045 0.14808 0.26368 1.17422 0.81434 0.72189 0.71168 0.92791 0.92273 0.86650 0.20859 0.22092 0.14524 1.17425 0.81436 0.72414 0.69493 0.86184 0.91833 0.92344 0.13460 0.22558 0.23275 1.17470 0.81396 0.81014 0.22337 0.77228 0.79760 0.84901 0.13783 0.11236 0.05915 0.51375 0.26554 0.51416 0.28844 0.51263 0.26184 0.50836 0.16097 0.50705 0.23898 0.51204 0.27499 0.50867 0.25903 0.51163 0.26285 0.51038 0.26801 0.51022 0.27890 0.47175 0.14550 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O O C C C C C C H H H H H H H H H H H 0.013655 -0.402251 -0.213161 0.034707 -0.373521 -0.605130 -0.714001 -0.704212 0.249599 0.220713 0.197400 0.225528 0.330670 0.253972 0.212970 0.232307 0.225517 0.221617 0.210872 0.382748 0.00000 6.06985542e-01 5.78477212e-01 3.55055224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5428 1.4703 0.9025 2.3144 -61.5558 -61.9848 -69.4492 -4.7007 1.0488 1.5681 2.7741 2.3452 -5.1193 -4.7007 1.0488 1.5681 11.4259 56.0132 -19.1410 -6.5595 28.9722 -11.9738 17.7225 9.7338 -9.1889 -0.3375 -1288.3606 -622.2247 -356.1971 -92.9921 93.7910 -82.0457 37.9057 85.0472 45.8293 -274.8248 -295.9461 -182.0670 9.8809 28.8501 -11.3635 0 -398.5811847 2.002E-9 4.362E-5 2.062499,1.7435776,-3.8060765,-3.4948216,0.7797532,1.1658113 C01 [X(C6H11Br1O2)] 0.6069855 0.5784772 0.3550552 @ -0.000035335 -0.000019507 0.000024463 0.000073444 -0.000061819 -0.000161742 -0.000021543 -0.000003158 -0.000011506 -0.000056543 -0.000022563 0.000036400 0.000056693 0.000002191 -0.000023102 0.000009049 0.000100583 -0.000101020 0.000026388 0.000006590 0.000036007 -0.000026689 -0.000007860 0.000011228 -0.000032057 0.000058883 0.000184784 0.000011754 -0.000008040 -0.000010536 -0.000007823 -0.000005586 -0.000007304 0.000005830 0.000010345 -0.000002667 0.000005470 -0.000002188 0.000017183 0.000000627 -0.000029004 -0.000004322 -0.000028671 -0.000017994 -0.000008571 -0.000008087 -0.000000069 -0.000004780 0.000005726 0.000004830 0.000019038 0.000008910 -0.000014192 -0.000015377 0.000004577 0.000009892 -0.000008178 0.000008281 -0.000001332 0.000030001 183.96699999999993 AuxInfo=1/0/N:8,7,5,4,6,9,1,2,3/CRV:6.3,9.1/rA:20BrOO1CCCCCC3HHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s2s3s6;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000260481 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.96699999999993 0 1 AuxInfo=1/0/N:8,7,5,4,6,9,1,2,3/CRV:6.3,9.1/rA:20BrOO1CCCCCC3HHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s2s3s6;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26662.inp" -scrdir="/scratch/" chk=000260481-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000260481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 16 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 (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| 0.000171 0.000062 0.015676 0.004501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.673299e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 445.1792395021 113 255 113 35 35 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.96699999999993 AuxInfo=1/0/N:8,7,5,4,6,9,1,2,3/CRV:6.3,9.1/rA:20BrOO1CCCCCC3HHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s2s3s6;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.457183 0.000000 3.641833 2.322341 0.000000 2.998124 3.735293 3.067013 0.000000 4.393867 4.015558 3.432701 1.563568 0.000000 2.058605 2.396391 2.493919 1.542613 2.510714 0.000000 3.417272 4.566976 3.116264 1.544753 2.581880 2.603757 0.000000 5.565226 5.559635 4.788492 2.593640 1.544540 3.899819 3.165456 0.000000 2.871678 1.401604 1.249145 2.607182 3.098381 1.524296 3.208251 4.603723 0.000000 3.087165 4.466543 4.113962 1.109967 2.171432 2.126929 2.167383 2.753801 3.501782 0.000000 4.567148 3.783277 3.856823 2.197079 1.109940 2.617829 3.528167 2.171397 3.235360 2.554427 0.000000 4.773292 3.783494 2.843356 2.190262 1.107536 2.833868 2.787394 2.182239 2.842767 3.084995 1.781341 0.000000 2.525480 2.408533 3.308458 2.196752 2.767407 1.101067 3.549211 4.122471 2.146927 2.428506 2.415316 3.251246 0.000000 3.892401 4.365697 2.466673 2.197083 2.830769 2.923942 1.102383 3.543889 2.969734 3.095054 3.806560 2.583626 3.941408 0.000000 4.351314 5.575243 4.094945 2.184728 2.847699 3.541518 1.103892 2.845843 4.234415 2.476072 3.876110 3.157329 4.360787 1.794409 0.000000 2.905941 4.820451 3.476503 2.196560 3.543203 2.840670 1.103701 4.164322 3.511011 2.534466 4.368873 3.799830 3.822207 1.786273 1.782209 0.000000 5.839135 6.069100 4.882937 2.898777 2.205517 4.343744 2.889589 1.104125 4.942334 3.152159 3.103487 2.532208 4.796595 3.175325 2.280823 3.894472 0.000000 6.493717 6.018185 5.362313 3.548885 2.192356 4.683584 4.171831 1.105129 5.210700 3.759930 2.481507 2.539375 4.774523 4.385102 3.864554 5.210796 1.782523 0.000000 5.591667 6.051122 5.510111 2.836641 2.200088 4.153465 3.534484 1.106315 5.148405 2.539879 2.555313 3.109040 4.232858 4.179721 3.122373 4.362234 1.787830 1.786654 0.000000 4.226144 0.995978 2.402073 4.506099 4.675311 3.270284 5.152790 6.200776 1.970388 5.335502 4.505360 4.234873 3.391075 4.758119 6.166469 5.416350 6.637715 6.583077 6.803333 0.000000 C6H11BrO2 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 0 183.96699999999993 AuxInfo=1/0/N:8,7,5,4,6,9,1,2,3/CRV:6.3,9.1/rA:20BrOO1CCCCCC3HHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s2s3s6;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.3646904 0.7207426 0.5646148 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= 2850 NPrTT= 13902 LenC2= 2784 LenP2D= 10025. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 3.66D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -398.315357917270 -398.248881657919 0.066476259351 -398.460437213316 -0.211555555396 -398.196633530285 0.263803683030 -398.559337608498 -0.362704078212 -398.579628342633 -0.020290734135 -398.581148385607 -0.001520042974 -398.581182196216 -0.000033810610 -398.581194231770 -0.000012035554 -398.581195419316 -0.000001187546 -398.581195471489 -0.000000052173 -398.581195475099 -0.000000003611 -398.581195475411 -0.000000000312 -398.581195475413 -0.000000000002 -398.581195475416 -0.000000000003 -398.581195475 15 3.877706455679e+02 -1.815654005859e+03 5.841229253136e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21770023. IVT= 58441 IEndB= 58441 NGot= 939524096 MDV= 918719195 LenX= 918719195 LenY= 918705985 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523779 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21765966. 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 62 vectors produced by pass 0 Test12= 4.33D-15 1.59D-09 XBig12= 1.25D+02 4.78D+00. AX will form 62 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.33D-15 1.59D-09 XBig12= 3.45D+01 1.04D+00. 60 vectors produced by pass 2 Test12= 4.33D-15 1.59D-09 XBig12= 7.78D-02 2.90D-02. 60 vectors produced by pass 3 Test12= 4.33D-15 1.59D-09 XBig12= 2.46D-05 5.04D-04. 30 vectors produced by pass 4 Test12= 4.33D-15 1.59D-09 XBig12= 2.11D-09 6.27D-06. 3 vectors produced by pass 5 Test12= 4.33D-15 1.59D-09 XBig12= 1.00D-13 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 275 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.465 -7.026 85.768 -0.865 -2.221 71.473 162.798 -25.611 138.154 -9.881 -1.870 134.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT543.500S 2018-02-19T16:12:06.000+01:00 -18.82505 -18.78399 -10.05713 -9.98035 -9.92683 -9.90716 -9.89192 -9.88014 -1.03243 -0.95276 -0.78072 -0.72775 -0.67516 -0.65114 -0.59297 -0.55399 -0.51307 -0.46670 -0.42789 -0.42501 -0.41335 -0.40634 -0.38052 -0.35988 -0.34896 -0.34335 -0.32881 -0.32272 -0.30492 -0.29737 -0.29027 -0.28878 -0.25785 -0.24782 -0.24048 -0.10530 -0.02487 0.01976 0.04051 0.05245 0.06049 0.09285 0.09773 0.10963 0.11623 0.12554 0.13616 0.14115 0.14716 0.15438 0.17171 0.18375 0.19766 0.20604 0.21037 0.21979 0.22217 0.24884 0.25595 0.27999 0.29279 0.30946 0.31634 0.34401 0.35335 0.36128 0.37595 0.38951 0.41639 0.43161 0.43548 0.44506 0.45920 0.46726 0.48811 0.49133 0.50335 0.53466 0.58989 0.60205 0.64200 0.69327 0.73973 0.78364 0.81651 0.85197 0.88566 0.92596 0.95869 0.96360 1.00299 1.01562 1.05015 1.06292 1.07279 1.11903 1.14467 1.18011 1.21352 1.23221 1.30622 1.36476 1.57725 1.68192 6.91257 22.35799 22.50486 22.57912 22.61551 22.65371 22.65470 41.44065 41.51988 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 Br O O C C C C C C H H H H H H H H H H H 0.013620 -0.402289 -0.213197 0.034476 -0.373488 -0.605020 -0.713935 -0.704232 0.249682 0.220737 0.197408 0.225542 0.330674 0.253973 0.212979 0.232304 0.225526 0.221619 0.210877 0.382745 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br O O C C C C C C 0.013620 -0.019544 -0.213197 0.255212 0.049462 -0.274346 -0.014679 -0.046210 0.249682 0.00000 -6.67676019e-01 2.72441409e-01 -5.55874890e-01 1.05465064e+02 -7.02627136e+00 8.57676598e+01 -8.65390045e-01 -2.22076270e+00 7.14733672e+01 -8.5905 -0.0008 -0.0006 0.0004 6.1231 14.8654 36.8921 64.5484 72.8759 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 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 36.8542 64.2376 72.8467 133.1039 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