Gaussian 09 GINC-KIMIK2065 CBGUSER 000232367 EM64L-G09RevD.01 20-Dec-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 325.9204999999999 0 1 AuxInfo=1/0/N:6,13,14,10,11,8,7,15,9,12,1,2,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1/rA:26BrBrOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s1s6;s5;s9;s9;s3s4s5;s10;s11;s2s13s14;s6;s6;s7;s7;s8;s8;s5;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22815.inp" -scrdir="/scratch/" chk=000232367.chk nprocshared=4 mem=3GB #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 000232367 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 79 79 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 8 15 7 12 12 9 12 22 7 8 16 17 18 19 20 21 10 11 13 23 14 24 15 25 15 26 1.9661 1.9074 1.4701 1.3864 1.2107 1.4295 1.399 1.0254 1.5268 1.5188 1.1125 1.1126 1.1038 1.1037 1.1047 1.1047 1.4111 1.4063 1.3947 1.0881 1.3948 1.0966 1.3978 1.0922 1.3978 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 9 9 12 7 7 7 8 8 16 3 3 3 6 6 18 1 1 1 6 6 20 5 5 10 9 9 13 9 9 14 3 3 4 10 10 15 11 11 15 2 2 13 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 12 22 22 8 16 17 16 17 17 6 18 19 18 19 19 6 20 21 20 21 21 10 11 11 13 23 23 14 24 24 4 5 5 15 25 25 15 26 26 13 14 14 115.0684 124.5689 117.7918 117.6393 110.3403 109.6744 109.6577 111.1725 111.169 104.6812 102.5793 107.9573 107.9629 113.8447 113.8418 110.0771 110.4448 106.5617 106.5637 112.2709 112.2707 108.4083 117.1641 122.1983 120.6377 119.4475 121.0091 119.5435 119.4535 120.6554 119.8911 123.4798 106.8669 129.6533 119.5404 119.7503 120.7093 119.6422 119.6164 120.7414 119.3043 119.417 121.2787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 12 12 22 22 9 9 22 22 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 5 5 11 11 5 5 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 26 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 7 7 7 12 12 9 9 9 9 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 18 19 4 5 10 11 10 11 3 4 3 4 3 18 19 3 18 19 3 18 19 1 20 21 1 20 21 1 20 21 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 2 14 2 14 2 13 2 13 -179.9753 59.5117 -59.4632 -0.0061 179.9949 -179.9969 0.0032 0.0033 -179.9965 179.9969 -0.002 -0.0033 179.9977 -179.6476 -63.2884 63.9879 57.5582 173.9174 -58.8063 -56.8689 59.4903 -173.2334 -179.9638 61.2592 -61.1843 -58.0501 -176.8271 60.7293 58.1461 -60.6309 176.9255 -179.9997 0.0003 0.0002 -179.9998 179.9997 -0.0003 -0.0001 179.9999 -0.0001 179.9999 179.9999 -0.0001 0.0 -180.0 -180.0 0.0 -180.0 0.0 0.0 180.0 -180.0 0.0 0.0 -180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 6105 NPrTT= 30208 LenC2= 5445 LenP2D= 17893. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T EigKep= 6.59D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.00517 0.00765 0.01301 0.01498 0.01705 0.01775 0.01777 0.01871 0.01991 0.02048 0.02079 0.02113 0.02118 0.02129 0.02138 0.02141 0.03852 0.04502 0.05083 0.05409 0.05686 0.05698 0.07954 0.11037 0.11926 0.13421 0.14130 0.15890 0.15968 0.16000 0.16000 0.16000 0.16006 0.16239 0.18277 0.21710 0.21897 0.22163 0.22511 0.22652 0.23065 0.24067 0.24715 0.24983 0.25004 0.27060 0.29870 0.30692 0.32263 0.32335 0.32935 0.33063 0.33169 0.33270 0.33295 0.34451 0.34543 0.34643 0.35090 0.38047 0.40866 0.41531 0.43071 0.43723 0.44351 0.45747 0.46125 0.47198 0.48705 0.53613 0.87756 RFO step: Lambda=-6.36313664D-07. 1 2 3 0.00172728 0.00000222 0.00000000 0.00000069 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.83449 3.71112 2.80648 2.66805 2.37255 2.68421 2.61670 1.93231 2.90222 2.89718 2.08669 2.08670 2.08993 2.08990 2.08106 2.08107 2.68387 2.68301 2.66283 2.07267 2.66667 2.06316 2.66487 2.06631 2.66258 2.06668 2.00422 2.22619 2.05171 2.00529 1.92579 1.90990 1.90974 1.92077 1.92073 1.87620 1.85005 1.90025 1.90026 1.96121 1.96124 1.88916 1.93116 1.82866 1.82865 1.97058 1.97067 1.92356 2.05088 2.14488 2.08742 2.10567 2.09839 2.07912 2.08939 2.09217 2.10163 2.16591 1.87993 2.23735 2.07844 2.09738 2.10736 2.09374 2.08741 2.10203 2.08439 2.08709 2.11170 3.14115 1.02766 -1.02849 0.00016 3.14098 3.14154 -0.00013 -0.00019 3.14133 -3.14144 -0.00066 0.00029 3.14106 -3.14023 -1.06654 1.06925 1.02704 3.10073 -1.04667 -1.02447 1.04921 -3.09818 -3.14099 1.09895 -1.09769 -1.03156 -3.07481 1.01174 1.03300 -1.01025 3.07630 3.14149 -0.00008 -0.00003 3.14158 -3.14149 0.00007 0.00003 3.14159 0.00001 -3.14158 3.14159 -0.00001 -0.00001 3.14158 -3.14157 0.00001 -3.14158 0.00001 0.00001 -3.14158 3.14158 -0.00001 0.00000 3.14159 0.00001 0.00008 -0.00019 -0.00021 -0.00022 0.00028 -0.00007 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00006 0.00013 -0.00001 0.00005 -0.00002 0.00005 0.00001 0.00014 0.00000 0.00004 0.00000 -0.00005 0.00004 -0.00003 -0.00001 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00003 0.00004 0.00004 -0.00001 -0.00006 0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00001 -0.00004 0.00004 0.00010 -0.00018 0.00008 0.00005 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00006 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00003 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 -0.00037 0.00010 0.00002 0.00001 -0.00005 -0.00004 0.00009 -0.00003 -0.00004 0.00000 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00007 0.00002 0.00003 0.00003 0.00006 -0.00002 0.00008 0.00004 0.00008 0.00002 -0.00009 -0.00007 0.00004 0.00002 0.00010 -0.00003 -0.00004 0.00003 0.00003 -0.00010 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00008 0.00007 0.00010 0.00009 -0.00005 -0.00005 -0.00014 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00008 -0.00007 0.00023 -0.00014 -0.00009 0.00004 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00004 0.00004 -0.00008 0.00003 0.00006 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00003 0.00003 0.00008 0.00003 0.00013 0.00000 -0.00005 0.00005 0.00016 0.00011 0.00021 0.00001 -0.00013 0.00014 0.00005 -0.00008 0.00019 -0.00003 -0.00016 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 0.00070 0.00029 -0.00047 -0.00045 -0.00025 0.00073 -0.00027 -0.00007 0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00004 -0.00004 -0.00016 0.00004 0.00022 -0.00009 0.00000 0.00001 -0.00002 -0.00002 0.00019 -0.00005 0.00050 -0.00012 -0.00025 0.00037 -0.00009 -0.00013 -0.00006 0.00029 0.00031 -0.00033 -0.00007 0.00001 -0.00003 -0.00001 -0.00003 0.00012 -0.00024 -0.00051 -0.00049 0.00037 0.00033 0.00040 -0.00010 -0.00011 0.00021 -0.00025 0.00003 0.00022 -0.00004 -0.00035 0.00039 0.00011 -0.00044 0.00033 0.00022 -0.00006 -0.00016 0.00002 0.00008 -0.00009 0.00007 0.00008 -0.00015 -0.00034 -0.00031 -0.00044 -0.00123 0.00156 0.00004 0.00009 -0.00014 -0.00009 -0.00166 0.00128 -0.00149 0.00145 -0.00065 -0.00068 -0.00055 -0.00086 -0.00089 -0.00076 -0.00035 -0.00038 -0.00025 -0.00016 0.00040 -0.00073 -0.00019 0.00037 -0.00076 -0.00023 0.00033 -0.00080 0.00006 0.00004 0.00001 -0.00001 -0.00006 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00032 0.00039 -0.00046 -0.00044 -0.00030 0.00069 -0.00018 -0.00011 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 -0.00009 0.00006 0.00026 -0.00006 0.00006 0.00000 0.00007 0.00001 0.00028 -0.00002 0.00040 -0.00019 -0.00021 0.00040 0.00001 -0.00017 -0.00010 0.00032 0.00035 -0.00042 -0.00011 -0.00001 -0.00006 0.00000 -0.00003 0.00020 -0.00017 -0.00041 -0.00040 0.00032 0.00028 0.00026 -0.00010 -0.00010 0.00020 -0.00025 0.00005 0.00020 -0.00005 -0.00028 0.00032 0.00034 -0.00058 0.00024 0.00026 -0.00009 -0.00017 0.00007 0.00004 -0.00011 0.00011 0.00012 -0.00023 -0.00032 -0.00025 -0.00045 -0.00125 0.00159 0.00004 0.00010 -0.00013 -0.00008 -0.00169 0.00131 -0.00152 0.00148 -0.00057 -0.00065 -0.00041 -0.00086 -0.00094 -0.00071 -0.00020 -0.00028 -0.00004 -0.00015 0.00028 -0.00058 -0.00014 0.00028 -0.00057 -0.00025 0.00017 -0.00069 0.00007 0.00005 0.00001 -0.00001 -0.00006 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 3.83481 3.71151 2.80603 2.66761 2.37225 2.68490 2.61652 1.93220 2.90225 2.89717 2.08670 2.08670 2.08995 2.08993 2.08107 2.08107 2.68378 2.68306 2.66308 2.07261 2.66674 2.06315 2.66494 2.06632 2.66285 2.06666 2.00462 2.22600 2.05150 2.00569 1.92581 1.90973 1.90963 1.92109 1.92108 1.87577 1.84994 1.90024 1.90020 1.96120 1.96122 1.88936 1.93099 1.82825 1.82825 1.97091 1.97096 1.92382 2.05078 2.14478 2.08762 2.10542 2.09844 2.07932 2.08934 2.09189 2.10195 2.16625 1.87935 2.23759 2.07870 2.09729 2.10719 2.09381 2.08745 2.10192 2.08451 2.08722 2.11146 3.14083 1.02741 -1.02894 -0.00109 -3.14061 3.14158 -0.00003 -0.00033 3.14125 3.14006 0.00065 -0.00123 -3.14064 -3.14079 -1.06719 1.06883 1.02618 3.09978 -1.04738 -1.02467 1.04893 -3.09823 -3.14114 1.09922 -1.09827 -1.03170 -3.07452 1.01117 1.03274 -1.01008 3.07561 3.14156 -0.00004 -0.00002 3.14157 -3.14155 0.00004 0.00002 -3.14157 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14158 3.14159 -0.00001 -3.14157 0.00002 0.00001 -3.14158 3.14158 -0.00001 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000054 0.006449 0.001728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.890960e-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 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 8 15 7 12 12 9 12 22 7 8 16 17 18 19 20 21 10 11 13 23 14 24 15 25 15 26 2.0291 1.9638 1.4851 1.4119 1.2555 1.4204 1.3847 1.0225 1.5358 1.5331 1.1042 1.1042 1.1059 1.1059 1.1013 1.1013 1.4202 1.4198 1.4091 1.0968 1.4111 1.0918 1.4102 1.0934 1.409 1.0936 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 9 9 12 7 7 7 8 8 16 3 3 3 6 6 18 1 1 1 6 6 20 5 5 10 9 9 13 9 9 14 3 3 4 10 10 15 11 11 15 2 2 13 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 12 22 22 8 16 17 16 17 17 6 18 19 18 19 19 6 20 21 20 21 21 10 11 11 13 23 23 14 24 24 4 5 5 15 25 25 15 26 26 13 14 14 114.8333 127.5513 117.5541 114.8946 110.3399 109.4292 109.4198 110.0523 110.0499 107.4982 106.0001 108.8764 108.8766 112.3688 112.371 108.2411 110.6474 104.7745 104.7742 112.9062 112.9113 110.2117 117.507 122.8924 119.6006 120.6461 120.2291 119.1249 119.7133 119.8722 120.4145 124.0972 107.712 128.1907 119.086 120.171 120.7429 119.9627 119.5999 120.4374 119.427 119.5817 120.9913 -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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 12 12 12 7 7 12 12 22 22 9 9 22 22 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 5 5 11 11 5 5 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 7 7 7 12 12 9 9 9 9 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 18 19 4 5 10 11 10 11 3 4 3 4 3 18 19 3 18 19 3 18 19 1 20 21 1 20 21 1 20 21 13 23 13 23 14 24 14 24 15 25 15 25 15 26 15 26 2 14 2 14 2 13 2 179.9747 58.8803 -58.9282 0.0094 -180.035 179.9967 -0.0075 -0.0111 179.9847 180.0088 -0.0379 0.0165 -180.0303 -179.9218 -61.1085 61.2634 58.8453 177.6586 -59.9696 -58.698 60.1153 -177.5128 -179.9655 62.9649 -62.8931 -59.104 -176.1736 57.9684 59.1863 -57.8832 176.2588 179.9941 -0.0048 -0.0018 179.9993 -179.9941 0.0043 0.0016 -180.0 0.0008 -179.9992 -180.0003 -0.0003 -0.0004 179.9991 180.0012 0.0007 -179.9995 0.0004 0.0005 -179.9995 179.9993 -0.0007 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.9204999999999 AuxInfo=1/0/N:6,13,14,10,11,8,7,15,9,12,1,2,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1/rA:26BrBrOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s1s6;s5;s9;s9;s3s4s5;s10;s11;s2s13s14;s6;s6;s7;s7;s8;s8;s5;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.472407 0.000000 5.199774 8.277914 0.000000 6.963180 7.042593 2.289078 0.000000 7.377284 6.113558 2.237202 2.363222 0.000000 2.873701 10.616353 2.338803 4.167890 4.553360 0.000000 4.266763 9.440827 1.470052 2.696430 3.600620 1.526849 0.000000 1.966056 11.922525 3.716618 5.149769 5.953589 1.518788 2.500020 0.000000 8.795243 4.685126 3.618589 2.992762 1.429504 5.953936 4.889541 7.315296 0.000000 9.652354 4.170226 4.635279 4.382495 2.424145 6.899944 6.024536 8.343145 1.411089 0.000000 9.486582 4.172097 4.317999 2.873715 2.482690 6.613125 5.327869 7.826688 1.406346 2.447773 0.000000 6.513711 7.036379 1.386433 1.210690 1.399032 3.640449 2.410469 4.886643 2.504051 3.744150 2.972926 0.000000 11.023191 2.863959 5.943553 5.350108 3.706933 8.242858 7.282677 9.660166 2.423145 1.394744 2.813469 4.921801 0.000000 10.878766 2.865548 5.700225 4.209527 3.744529 8.005082 6.720071 9.219591 2.419168 2.811297 1.394805 4.365982 2.436543 0.000000 11.567452 1.907445 6.376456 5.268375 4.206253 8.715259 7.568289 10.038178 2.777681 2.412816 2.414109 5.158396 1.397824 1.397816 0.000000 3.040649 10.635983 2.545323 4.544581 4.574930 1.112479 2.170856 2.182850 5.980228 6.803210 6.761090 3.864919 8.164446 8.129215 8.736713 0.000000 3.041514 10.629744 2.539119 4.542587 4.567648 1.112554 2.170698 2.182863 5.973441 6.795005 6.756198 3.860154 8.156678 8.124196 8.730318 1.761463 0.000000 4.660272 9.479630 2.092809 2.649671 3.924326 2.216331 1.103760 2.830125 5.087834 6.293095 5.354355 2.662880 7.481139 6.714029 7.649860 3.119437 2.559846 0.000000 4.663149 9.479276 2.092872 2.649149 3.924153 2.216286 1.103747 2.835628 5.087574 6.292932 5.353942 2.662600 7.480920 6.713609 7.649530 2.555778 3.118856 1.809135 0.000000 2.514738 12.100057 4.091599 5.238545 6.272482 2.190615 2.789100 1.104695 7.578645 8.668882 7.979156 5.127269 9.947581 9.355172 10.241631 3.116265 2.559896 2.670039 3.227371 0.000000 2.514758 12.104956 4.095101 5.239335 6.277431 2.190603 2.788490 1.104682 7.583545 8.675050 7.982594 5.130254 9.953613 9.358815 10.246539 2.560519 3.116319 3.218155 2.675703 1.792040 0.000000 7.095280 6.625205 2.315103 3.224214 1.025363 4.408637 3.784486 5.897335 2.112273 2.575477 3.384889 2.083175 3.966068 4.530584 4.747669 4.286174 4.276976 4.245098 4.245065 6.311242 6.317380 0.000000 9.370026 5.014508 4.640592 4.907429 2.646116 6.750844 6.098689 8.246953 2.181096 1.088111 3.437740 4.045148 2.150800 3.899391 3.397689 6.554039 6.544625 6.466569 6.466518 8.644578 8.651640 2.352156 0.000000 9.057309 5.026923 4.055638 2.148457 2.740174 6.213637 4.804599 7.285291 2.180169 3.444101 1.096639 2.672141 3.910107 2.161633 3.408940 6.470121 6.466837 4.725837 4.725321 7.363888 7.365889 3.754222 4.349529 0.000000 11.750686 2.978583 6.789624 6.388237 4.579126 9.036403 8.179717 10.492042 3.414449 2.156364 3.905627 5.872280 1.092163 3.426655 2.169331 8.894111 8.885655 8.417957 8.417789 10.815192 10.821909 4.656219 2.473229 5.002263 0.000000 11.508881 2.982048 6.408104 4.629502 4.633313 8.648086 7.273665 9.762083 3.409733 3.904010 2.155442 5.030885 3.427390 1.092716 2.170124 8.836513 8.832554 7.176965 7.176476 9.830752 9.833455 5.496000 4.992099 2.481329 4.330341 0.000000 2.5854541 0.0570781 0.0559049 -9.96994 -9.96149 -9.95821 -9.92550 -9.92494 -9.92466 -9.92203 -9.91415 -1.04654 -0.96326 -0.88540 -0.80999 -0.78006 -0.75884 -0.72517 -0.70231 -0.68079 -0.63587 -0.59189 -0.57299 -0.55683 -0.53639 -0.51696 -0.48924 -0.46924 -0.44225 -0.43218 -0.42723 -0.41715 -0.40633 -0.40306 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81344 -18.76998 -14.05722 -10.06387 -9.97307 -9.96994 -9.96149 -9.95821 -9.92550 -9.92494 -9.92466 -9.92203 -9.91415 -1.04654 -0.96326 -0.88540 -0.80999 -0.78006 -0.75884 -0.72517 -0.70231 -0.68079 -0.63587 -0.59189 -0.57299 -0.55683 -0.53639 -0.51696 -0.48924 -0.46924 -0.44225 -0.43218 -0.42723 -0.41715 -0.40633 -0.40306 -0.39503 -0.39098 -0.37261 -0.36176 -0.34709 -0.33725 -0.32964 -0.32439 -0.32319 -0.31083 -0.27257 -0.25800 -0.25687 -0.25220 -0.24761 -0.24751 -0.24712 -0.20179 -0.05404 -0.05282 -0.05106 -0.03202 -0.00395 0.03297 0.03545 0.03637 0.04137 0.04867 0.05165 0.06001 0.06032 0.09158 0.09482 0.09623 0.11146 0.12976 0.13230 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2.207836 1.105942 2.808869 5.140031 6.337596 5.465619 2.698968 7.564443 6.848592 7.770739 3.107976 2.543476 0.000000 4.704893 9.665475 2.119302 2.701843 3.954957 2.207851 1.105927 2.810133 5.139896 6.337183 5.465839 2.699321 7.564102 6.848771 7.770656 2.542717 3.107861 1.792171 0.000000 2.543581 12.298261 4.168445 5.291075 6.355996 2.208507 2.828896 1.101252 7.663342 8.753297 8.102662 5.193998 10.059627 9.498140 10.379365 3.111606 2.542303 2.670995 3.222223 0.000000 2.543578 12.298991 4.169012 5.290996 6.356754 2.208571 2.828395 1.101254 7.664061 8.754184 8.103183 5.194500 10.060502 9.498693 10.380091 2.542936 3.111668 3.219517 2.671820 1.806518 0.000000 7.281848 6.703102 2.283154 3.221769 1.022533 4.487190 3.766684 5.971820 2.099268 2.573725 3.391766 2.038384 3.979707 4.547003 4.769723 4.413687 4.412064 4.237854 4.237468 6.377801 6.378788 0.000000 9.538236 5.092988 4.614016 4.936499 2.646948 6.813406 6.088538 8.310911 2.188286 1.096811 3.451191 4.030165 2.166342 3.917567 3.421557 6.659905 6.658448 6.476695 6.476060 8.704987 8.705994 2.344520 0.000000 9.274013 5.105702 4.160997 2.231690 2.745986 6.374231 4.932159 7.415932 2.179878 3.444146 1.091777 2.750359 3.931675 2.177893 3.433792 6.651376 6.650127 4.860429 4.860981 7.499219 7.499551 3.756074 4.354709 0.000000 11.948655 3.033540 6.814177 6.463787 4.602495 9.140724 8.226421 10.593030 3.448633 2.174843 3.933346 5.906969 1.093444 3.445771 2.181907 9.035587 9.034124 8.488052 8.487576 10.916747 10.917714 4.669497 2.492521 5.025119 0.000000 11.746287 3.030613 6.519885 4.735600 4.659621 8.824392 7.417334 9.913808 3.437927 3.914418 2.170703 5.122627 3.444072 1.093640 2.177728 9.034982 9.033675 7.335842 7.336213 9.989551 9.989979 5.514585 5.011202 2.504067 4.349439 0.000000 2.6092716 0.0548457 0.0537722 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6105 NPrTT= 30208 LenC2= 5414 LenP2D= 17752. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T EigKep= 7.14D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -618.593335030638 -618.549674659068 0.043660371571 -618.781044802646 -0.231370143578 -618.783279876167 -0.002235073521 -618.849759130290 -0.066479254123 -618.870558631705 -0.020799501414 -618.871049383724 -0.000490752019 -618.871127224140 -0.000077840416 -618.871129511078 -0.000002286938 -618.871129747242 -0.000000236164 -618.871129800603 -0.000000053361 -618.871129805400 -0.000000004796 -618.871129805596 -0.000000000196 -618.871129805620 -0.000000000024 -618.871129805633 -0.000000000013 -618.871129806 15 5.987335781457e+02 -3.137473561441e+03 1.067438273080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699043. IVT= 111518 IEndB= 111518 NGot= 402653184 MDV= 286633742 LenX= 286633742 LenY= 286603025 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.55122679e-01 4.05247342e-01 -9.80161456e-04 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 35 35 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.014932883 0.010063147 -0.000039054 0.021219411 -0.002670973 0.000033509 -0.003805047 0.012435655 -0.000041310 0.011109935 -0.064775662 0.000074226 0.006980479 -0.010332222 0.000018433 0.000340790 0.007226935 -0.000042379 0.002452149 0.006971977 -0.000015484 0.005114951 -0.014173007 0.000065722 -0.018884791 0.008692671 -0.000035692 -0.003183610 -0.001402026 -0.000004586 -0.008106349 -0.011642346 -0.000002050 0.003064119 0.067035709 -0.000059677 0.006222204 0.010137430 0.000000477 0.004942201 -0.007495217 0.000014234 -0.002613516 -0.000612930 -0.000002431 -0.000864447 -0.005585723 0.001381242 -0.000885170 -0.005657546 -0.001331521 -0.003544371 -0.002778839 -0.000450050 -0.003546069 -0.002786166 0.000468250 -0.000234039 0.001846611 -0.000508053 -0.000249338 0.001838243 0.000478148 -0.001840973 -0.005122888 0.000002738 -0.002707925 0.004585012 -0.000007744 0.001819320 0.004080902 0.000000086 0.001329974 0.000460317 0.000001535 0.000802996 -0.000339064 0.000001431 0.067035709 0.012054989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.879986213215 -618.880016403914 -0.000030190699 -618.880015128084 0.000001275830 -618.880016833007 -0.000001704922 -618.880016880555 -0.000000047549 -618.880016897813 -0.000000017258 -618.880016898579 -0.000000000766 -618.880016898655 -0.000000000076 -618.880016898649 0.000000000006 -618.880016899 9 5.982078842424e+02 -3.115544721808e+03 1.056753708080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699043. IVT= 111518 IEndB= 111518 NGot= 402653184 MDV= 286633742 LenX= 286633742 LenY= 286603025 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819226 -18.768795 -14.064705 -10.066948 -9.976592 -9.975883 -9.967573 -9.966586 -9.931967 -9.931527 -9.928336 -9.927886 -9.920966 -1.027727 -0.947067 -0.891782 -0.804797 -0.772171 -0.753701 -0.722673 -0.701002 -0.686025 -0.636772 -0.595121 -0.577600 -0.558165 -0.537973 -0.518021 -0.490389 -0.466670 -0.441894 -0.429818 -0.426423 -0.416625 -0.407419 -0.400338 -0.394987 -0.391030 -0.371714 -0.358774 -0.344056 -0.337562 -0.330828 -0.330107 -0.321225 -0.308763 -0.269703 -0.259399 -0.257512 -0.250583 -0.248361 -0.247646 -0.246466 -0.206479 -0.067071 -0.061859 -0.058590 -0.049206 -0.011874 0.033103 0.033593 0.036650 0.040676 0.044820 0.051221 0.054476 0.057046 0.088388 0.089643 0.091324 0.108978 0.118883 0.128190 0.141513 0.144632 0.151667 0.157915 0.164985 0.165465 0.169579 0.180338 0.204754 0.210703 0.213163 0.232151 0.238814 0.250766 0.257933 0.269655 0.272826 0.281854 0.286077 0.293863 0.303999 0.308901 0.318702 0.323667 0.341202 0.342340 0.344208 0.356732 0.366023 0.370650 0.375974 0.390002 0.392914 0.399884 0.406817 0.411888 0.418392 0.424000 0.431753 0.435254 0.452953 0.457732 0.462760 0.471336 0.475696 0.492177 0.528162 0.538703 0.568503 0.586766 0.599480 0.603207 0.637588 0.650322 0.707885 0.716447 0.736724 0.762153 0.790641 0.816129 0.817197 0.832483 0.870306 0.891942 0.909640 0.929547 0.938157 0.950953 0.961560 0.995241 1.018036 1.032537 1.037328 1.083003 1.087678 1.102824 1.113133 1.160859 1.219300 1.265574 1.320103 1.342436 1.408462 1.449724 1.661279 1.708438 6.482822 7.476104 22.265631 22.367839 22.458419 22.508972 22.540060 22.550901 22.605983 22.621963 22.672329 22.753566 31.476638 41.496538 41.519737 29.116178 29.117370 22.044472 15.958860 15.957207 15.959294 15.958977 15.957406 15.954970 15.954987 15.954877 15.956740 15.954449 2.409350 2.768873 2.039397 1.403581 1.035070 0.968113 1.139473 1.606769 1.487367 1.574144 1.536156 1.542845 1.357666 1.616658 1.489243 1.597108 0.998430 1.352796 1.243899 1.523387 1.608785 1.462173 1.326139 1.146956 1.612531 1.355688 1.092205 1.564817 1.357382 1.361593 1.128434 1.607249 1.279770 2.248796 1.105534 0.788703 1.081680 0.734105 1.144396 2.107739 1.453151 1.361030 1.800834 1.386785 1.426225 2.176236 1.538482 0.368990 0.270734 0.470923 0.933483 0.294127 1.468637 0.352468 1.711818 1.330072 1.440280 1.021783 2.017041 1.134540 1.370693 1.179930 1.642897 1.270173 1.184568 1.423349 1.310068 1.132543 1.075978 1.746775 1.592479 1.090367 1.730921 1.893056 1.884522 1.156927 1.589553 1.224141 1.411465 1.464141 1.232532 1.718952 1.281925 1.613232 1.586251 1.271429 1.236766 1.798628 1.414235 1.679910 1.740618 2.067798 1.437792 1.688780 1.985863 1.922758 2.172483 2.226642 1.375028 2.361541 1.763178 1.050450 1.072789 1.531495 1.442426 2.971635 2.093749 2.038613 2.148581 2.517987 2.901872 2.526375 2.097935 2.323994 2.384571 2.611332 2.150006 2.473936 2.500810 2.733607 2.938567 2.527032 2.872970 2.836056 2.825140 3.010544 3.030334 3.009776 2.882750 2.849468 3.006810 2.801088 2.459832 2.553676 2.706362 2.747039 2.588582 2.626588 3.067898 2.744837 2.891396 2.906169 3.191585 3.530594 4.991389 5.291066 3.080115 3.358884 57.402764 57.395132 57.404706 57.402794 57.394856 57.407489 57.390436 57.378082 57.396038 57.381858 80.072482 105.848215 105.843675 5.982078842424D+02 PT809.600S 2017-12-20T07:42:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Br O O N C C C C C C C C C C H H H H H H H H H H H 0.005040 0.017437 -0.291910 -0.236725 -0.486468 -0.341452 -0.260873 -0.700878 0.499729 -0.446987 -0.336832 0.256698 -0.144125 -0.168426 -0.257777 0.245587 0.245562 0.232060 0.232359 0.280012 0.279950 0.332544 0.238663 0.305664 0.250198 0.250950 0.00000 -9.97588 -9.96757 -9.96659 -9.93197 -9.93153 -9.92834 -9.92789 -9.92097 -1.02773 -0.94707 -0.89178 -0.80480 -0.77217 -0.75370 -0.72267 -0.70100 -0.68603 -0.63677 -0.59512 -0.57760 -0.55817 -0.53797 -0.51802 -0.49039 -0.46667 -0.44189 -0.42982 -0.42642 -0.41662 -0.40742 -0.40034 -0.39499 -0.39103 -0.37171 -0.35877 -0.34406 -0.33756 -0.33083 -0.33011 -0.32123 -0.30876 -0.26970 -0.25940 -0.25751 -0.25058 -0.24836 -0.24765 -0.24647 -0.20648 -0.06707 -0.06186 -0.05859 -0.04921 -0.01187 0.03310 0.03359 0.03665 0.04068 0.04482 0.05122 0.05448 0.05705 0.08839 0.08964 0.09132 0.10898 0.11888 0.12819 0.14151 0.14463 0.15167 0.15791 0.16499 0.16547 0.16958 0.18034 0.20475 0.21070 0.21316 0.23215 0.23881 0.25077 0.25793 0.26966 0.27283 0.28185 0.28608 0.29386 0.30400 0.30890 0.31870 0.32367 0.34120 0.34234 0.34421 0.35673 0.36602 0.37065 0.37597 0.39000 0.39291 0.39988 0.40682 0.41189 0.41839 0.42400 0.43175 0.43525 0.45295 0.45773 0.46276 0.47134 0.47570 0.49218 0.52816 0.53870 0.56850 0.58677 0.59948 0.60321 0.63759 0.65032 0.70789 0.71645 0.73672 0.76215 0.79064 0.81613 0.81720 0.83248 0.87031 0.89194 0.90964 0.92955 0.93816 0.95095 0.96156 0.99524 1.01804 1.03254 1.03733 1.08300 1.08768 1.10282 1.11313 1.16086 1.21930 1.26557 1.32010 1.34244 1.40846 1.44972 1.66128 1.70844 6.48282 7.47610 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21391 0.76887 1.09468 1.19310 1.36329 0.33283 0.41555 0.56041 0.02663 0.02189 0.02689 1.21398 0.78426 0.93455 1.36713 1.35771 0.18005 0.53667 0.55912 0.00751 0.02948 0.02152 1.13238 0.85933 0.94810 0.89684 0.96268 1.16434 1.29341 0.17580 0.39709 0.47922 1.13252 0.85919 0.97411 0.85631 1.29072 1.02628 1.06691 0.43523 0.21860 0.40594 1.15907 0.83120 0.81994 0.73770 0.96560 0.98751 1.18656 0.12371 0.17506 0.47517 1.17426 0.81421 0.72725 0.61275 0.83158 0.88962 0.95378 0.02165 0.12833 0.19323 1.17443 0.81419 0.74775 0.61821 0.73531 0.85984 0.98210 0.01097 0.08927 0.20630 1.17445 0.81419 0.72646 0.80893 0.77145 0.84052 0.97131 0.10635 0.16299 0.29572 1.17439 0.81414 0.76591 0.29978 0.80615 0.95501 0.81138 -0.09788 -0.22180 0.20032 1.17434 0.81412 0.74835 0.54748 0.91335 0.91871 0.79587 0.12097 0.14246 0.26123 1.17434 0.81409 0.75231 0.55046 0.92642 0.92994 0.77075 0.05781 0.12868 0.23727 1.17450 0.81432 0.79992 0.14093 0.82149 0.86136 0.78986 0.09910 0.08418 0.15491 1.17439 0.81411 0.75663 0.51295 0.92022 0.92587 0.76742 -0.00741 0.06539 0.22064 1.17440 0.81406 0.75595 0.53239 0.91285 0.93793 0.76121 -0.06099 0.10846 0.22450 1.17451 0.81404 0.74665 0.66529 0.75563 0.94102 0.83157 -0.01509 0.05205 0.27290 0.50942 0.24616 0.50941 0.24620 0.51221 0.25850 0.51222 0.25842 0.51036 0.21023 0.51036 0.21025 0.48918 0.17678 0.51425 0.25323 0.50524 0.18903 0.51224 0.23646 0.51191 0.23761 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Br O O N C C C C C C C C C C H H H H H H H H H H H -0.018040 0.008027 -0.309188 -0.265797 -0.461510 -0.346658 -0.238377 -0.672359 0.492602 -0.436875 -0.342078 0.259441 -0.150216 -0.160767 -0.238559 0.244427 0.244392 0.229288 0.229363 0.279416 0.279393 0.334042 0.232517 0.305721 0.251305 0.250488 0.00000 -3.95505987e-01 4.72900953e-01 -1.10892582e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0053 1.2020 -0.0028 1.5670 -133.4773 -101.7936 -109.4054 9.8929 -0.0367 -0.0106 -18.5852 13.0985 5.4867 9.8929 -0.0367 -0.0106 152.2466 -0.7408 1.0966 37.3296 -53.4319 0.6507 1.7376 -9.3467 0.3324 -0.1369 -15438.5941 -578.3741 -147.2080 478.0418 -9.7546 207.1055 0.5121 -7.3977 0.7456 -2253.2190 -2337.3970 -131.2947 0.2927 -2.3565 77.0834 0 -618.8800169 6.413E-9 9.184E-5 -13.81766,9.7384134,4.0792467,7.3551186,-0.0273026,-0.0078811 C01 [X(C10H11Br2N1O2)] -0.395506 0.472901 -0.0011089 @ -0.000013927 0.000006308 0.000001052 0.000083507 -0.000012372 0.000000325 0.000073403 -0.000134758 0.000020527 -0.000011552 0.000220016 0.000040430 -0.000462796 0.000121922 0.000024173 -0.000092156 -0.000004998 0.000006228 0.000132676 0.000087747 0.000010623 0.000158899 -0.000098249 -0.000000901 0.000311188 -0.000019532 0.000007957 -0.000172169 0.000099407 0.000000083 -0.000004112 -0.000110355 0.000001295 -0.000085779 -0.000225743 -0.000102717 0.000027611 -0.000060013 -0.000001302 -0.000085337 -0.000073606 -0.000000810 0.000122230 0.000073356 -0.000000103 0.000037809 0.000033291 0.000018818 0.000030901 0.000032735 -0.000021400 0.000003254 0.000010571 0.000024231 0.000000831 0.000008008 -0.000027882 -0.000055358 0.000026462 0.000019509 -0.000053425 0.000029528 -0.000021435 0.000061051 -0.000037382 0.000001442 -0.000003233 -0.000013346 0.000000242 -0.000023775 0.000034503 -0.000000511 0.000012439 0.000004142 -0.000000015 0.000007819 0.000002360 0.000000141 325.9204999999999 AuxInfo=1/0/N:6,13,14,10,11,8,7,15,9,12,1,2,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1/rA:26BrBrOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s1s6;s5;s9;s9;s3s4s5;s10;s11;s2s13s14;s6;s6;s7;s7;s8;s8;s5;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000232367 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11Br2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.9204999999999 0 1 AuxInfo=1/0/N:6,13,14,10,11,8,7,15,9,12,1,2,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1/rA:26BrBrOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s1s6;s5;s9;s9;s3s4s5;s10;s11;s2s13s14;s6;s6;s7;s7;s8;s8;s5;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23243.inp" -scrdir="/scratch/" chk=000232367-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 000232367 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 79 79 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 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 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| 0.000515 0.000097 0.012752 0.002861 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.026068e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 841.7031487304 174 394 174 54 54 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.9204999999999 AuxInfo=1/0/N:6,13,14,10,11,8,7,15,9,12,1,2,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1/rA:26BrBrOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s1s6;s5;s9;s9;s3s4s5;s10;s11;s2s13s14;s6;s6;s7;s7;s8;s8;s5;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.757357 0.000000 5.346562 8.412760 0.000000 7.098365 7.199917 2.357351 0.000000 7.570011 6.201482 2.258390 2.375588 0.000000 2.943077 10.824693 2.412805 4.257614 4.658976 0.000000 4.346228 9.605703 1.485127 2.756702 3.626064 1.535788 0.000000 2.029125 12.116041 3.788087 5.199422 6.041972 1.533119 2.519113 0.000000 8.980376 4.782435 3.645308 3.029863 1.420424 6.057074 4.929754 7.401024 0.000000 9.840880 4.244827 4.645088 4.426458 2.428609 6.994181 6.051580 8.429544 1.420242 0.000000 9.700172 4.253654 4.400999 2.948205 2.494752 6.759840 5.429080 7.947919 1.419787 2.454572 0.000000 6.663499 7.166702 1.411871 1.255500 1.384698 3.723100 2.441355 4.949716 2.516441 3.753125 3.036858 0.000000 11.231196 2.926874 5.983910 5.429391 3.731087 8.362300 7.345277 9.771308 2.458231 1.409107 2.839902 4.965183 0.000000 11.107624 2.928110 5.793647 4.305941 3.768809 8.165925 6.839594 9.358142 2.448112 2.820779 1.411143 4.444392 2.453570 0.000000 11.795338 1.963842 6.452566 5.366357 4.237788 8.865192 7.670202 10.172674 2.818596 2.430262 2.441835 5.228848 1.410190 1.408974 0.000000 3.092092 10.873695 2.632810 4.652834 4.721203 1.104226 2.169376 2.175015 6.119886 6.937601 6.935981 3.970370 8.319809 8.317028 8.917900 0.000000 3.092843 10.872266 2.631429 4.651988 4.719714 1.104233 2.169260 2.174990 6.118450 6.936137 6.934632 3.969014 8.318348 8.315664 8.916473 1.780980 0.000000 4.704554 9.665533 2.119310 2.701302 3.955115 2.207835 1.105943 2.808869 5.140031 6.337596 5.465619 2.698968 7.564443 6.848592 7.770739 3.107975 2.543476 0.000000 4.704893 9.665476 2.119302 2.701843 3.954958 2.207850 1.105927 2.810133 5.139896 6.337184 5.465840 2.699321 7.564102 6.848772 7.770656 2.542717 3.107861 1.792171 0.000000 2.543580 12.298261 4.168446 5.291075 6.355996 2.208507 2.828897 1.101252 7.663342 8.753296 8.102662 5.193998 10.059627 9.498140 10.379365 3.111606 2.542303 2.670995 3.222223 0.000000 2.543577 12.298992 4.169013 5.290997 6.356754 2.208571 2.828396 1.101254 7.664062 8.754184 8.103183 5.194500 10.060502 9.498693 10.380091 2.542936 3.111668 3.219517 2.671820 1.806518 0.000000 7.281848 6.703102 2.283153 3.221769 1.022533 4.487190 3.766684 5.971820 2.099268 2.573725 3.391765 2.038384 3.979706 4.547002 4.769723 4.413687 4.412064 4.237854 4.237468 6.377801 6.378788 0.000000 9.538235 5.092988 4.614015 4.936499 2.646948 6.813406 6.088537 8.310910 2.188285 1.096811 3.451191 4.030165 2.166341 3.917567 3.421557 6.659905 6.658448 6.476695 6.476060 8.704987 8.705993 2.344519 0.000000 9.274013 5.105702 4.160997 2.231690 2.745986 6.374231 4.932159 7.415932 2.179878 3.444146 1.091777 2.750358 3.931675 2.177893 3.433792 6.651377 6.650128 4.860429 4.860982 7.499219 7.499551 3.756074 4.354709 0.000000 11.948656 3.033539 6.814177 6.463787 4.602495 9.140724 8.226421 10.593030 3.448633 2.174844 3.933346 5.906969 1.093445 3.445770 2.181907 9.035588 9.034125 8.488052 8.487576 10.916747 10.917714 4.669497 2.492521 5.025119 0.000000 11.746288 3.030613 6.519885 4.735601 4.659621 8.824392 7.417335 9.913809 3.437927 3.914418 2.170703 5.122627 3.444072 1.093640 2.177727 9.034983 9.033676 7.335843 7.336213 9.989552 9.989980 5.514585 5.011201 2.504067 4.349439 0.000000 C10H11Br2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.9204999999999 AuxInfo=1/0/N:6,13,14,10,11,8,7,15,9,12,1,2,5,4,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,14.1/rA:26BrBrOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s1s6;s5;s9;s9;s3s4s5;s10;s11;s2s13s14;s6;s6;s7;s7;s8;s8;s5;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6092724 0.0548457 0.0537722 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= 6105 NPrTT= 30208 LenC2= 5414 LenP2D= 17752. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 174 RedAO= T EigKep= 7.14D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -618.606839424322 -618.506999269130 0.099840155192 -618.768390189051 -0.261390919921 -618.776294324384 -0.007904135334 -618.833872134782 -0.057577810398 -618.879451780901 -0.045579646119 -618.879801575834 -0.000349794933 -618.879979046395 -0.000177470561 -618.879987622840 -0.000008576445 -618.879990168282 -0.000002545442 -618.879990352306 -0.000000184024 -618.879990368658 -0.000000016352 -618.879990370307 -0.000000001649 -618.879990370479 -0.000000000172 -618.879990370507 -0.000000000028 -618.879990370497 0.000000000010 -618.879990370 16 5.982079299695e+02 -3.115544939235e+03 1.056753870164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699327. IVT= 111802 IEndB= 111802 NGot= 402653184 MDV= 286633458 LenX= 286633458 LenY= 286602741 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652746 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595536. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 80 vectors produced by pass 0 Test12= 8.00D-15 1.23D-09 XBig12= 4.50D+02 1.49D+01. AX will form 80 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.00D-15 1.23D-09 XBig12= 1.04D+02 2.69D+00. 78 vectors produced by pass 2 Test12= 8.00D-15 1.23D-09 XBig12= 8.43D-01 2.08D-01. 78 vectors produced by pass 3 Test12= 8.00D-15 1.23D-09 XBig12= 1.41D-03 5.34D-03. 61 vectors produced by pass 4 Test12= 8.00D-15 1.23D-09 XBig12= 1.98D-07 6.29D-05. 10 vectors produced by pass 5 Test12= 8.00D-15 1.23D-09 XBig12= 2.00D-11 4.26D-07. 2 vectors produced by pass 6 Test12= 8.00D-15 1.23D-09 XBig12= 2.16D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 387 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.863 6.003 131.727 -0.008 -0.008 67.883 414.322 18.124 276.249 -0.027 -0.016 101.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1064.400S 2017-12-20T07:46:46.000+01:00 -18.81922 -18.76879 -14.06470 -10.06694 -9.97659 -9.97588 -9.96757 -9.96659 -9.93197 -9.93153 -9.92834 -9.92788 -9.92097 -1.02772 -0.94706 -0.89178 -0.80480 -0.77217 -0.75370 -0.72267 -0.70100 -0.68603 -0.63677 -0.59512 -0.57760 -0.55816 -0.53797 -0.51802 -0.49039 -0.46667 -0.44190 -0.42982 -0.42642 -0.41662 -0.40742 -0.40034 -0.39499 -0.39103 -0.37171 -0.35878 -0.34405 -0.33756 -0.33083 -0.33011 -0.32122 -0.30876 -0.26970 -0.25940 -0.25750 -0.25058 -0.24836 -0.24764 -0.24646 -0.20648 -0.06707 -0.06186 -0.05859 -0.04921 -0.01187 0.03311 0.03359 0.03665 0.04067 0.04482 0.05123 0.05448 0.05706 0.08839 0.08964 0.09133 0.10898 0.11889 0.12819 0.14152 0.14463 0.15166 0.15792 0.16499 0.16547 0.16958 0.18034 0.20476 0.21072 0.21317 0.23219 0.23881 0.25077 0.25794 0.26967 0.27284 0.28186 0.28608 0.29386 0.30401 0.30890 0.31871 0.32367 0.34119 0.34235 0.34418 0.35673 0.36603 0.37065 0.37597 0.38999 0.39291 0.39985 0.40679 0.41186 0.41839 0.42399 0.43175 0.43525 0.45293 0.45773 0.46275 0.47133 0.47570 0.49217 0.52809 0.53869 0.56850 0.58677 0.59948 0.60320 0.63759 0.65032 0.70788 0.71646 0.73671 0.76216 0.79065 0.81613 0.81721 0.83249 0.87031 0.89194 0.90964 0.92955 0.93816 0.95095 0.96157 0.99524 1.01803 1.03254 1.03733 1.08301 1.08772 1.10283 1.11314 1.16087 1.21931 1.26559 1.32012 1.34244 1.40847 1.44973 1.66128 1.70845 6.48282 7.47614 22.26563 22.36784 22.45842 22.50897 22.54006 22.55090 22.60598 22.62196 22.67233 22.75357 31.47665 41.49654 41.51974 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Br O O N C C C C C C C C C C H H H H H H H H H H H -0.018045 0.008062 -0.309192 -0.265821 -0.461502 -0.346659 -0.238381 -0.672357 0.492641 -0.436813 -0.342195 0.259518 -0.150234 -0.160749 -0.238596 0.244427 0.244393 0.229288 0.229364 0.279414 0.279391 0.334020 0.232508 0.305727 0.251309 0.250482 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br O O N C C C C C C C C C C -0.018045 0.008062 -0.309192 -0.265821 -0.127482 0.142160 0.220272 -0.113552 0.492641 -0.204305 -0.036469 0.259518 0.101075 0.089733 -0.238596 0.00000 -4.17425221e-01 -4.53536975e-01 -9.31705812e-05 2.85862770e+02 6.00322487e+00 1.31727459e+02 -7.68534390e-03 -7.65628099e-03 6.78827789e+01 -5.5635 -0.7076 -0.0003 0.0001 0.0003 2.1328 13.5952 30.6579 40.7595 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8130 30.6562 40.4539 62.1624 70.3262 91.7101 101.3740 124.5283 146.2763 170.2534 187.0002 230.7999 294.1831 321.0405 359.0101 371.0397 409.1555 429.5276 508.5915 612.2163 620.9058 643.2293 649.8205 699.3240 705.9850 713.3742 762.3709 815.9729 826.9672 835.0578 843.8710 912.8070 943.6274 979.1179 988.8176 1013.4983 1022.6385 1058.6417 1063.3916 1065.2702 1118.6244 1160.9174 1162.6262 1189.1220 1230.8959 1253.2729 1261.7636 1281.8014 1297.1629 1313.9061 1362.8842 1379.1144 1401.9537 1454.7072 1473.5672 1475.2016 1488.8617 1512.4242 1591.8045 1607.7238 1665.3937 3000.6694 3024.3767 3049.5041 3058.7548 3090.0279 3124.8649 3133.5021 3164.5652 3173.8371 3191.0856 3541.5416 9.8349 12.3341 3.8585 3.3351 4.5815 11.7678 2.7416 3.5220 10.4067 4.9754 7.7023 9.2253 6.3831 5.6313 5.9515 4.7964 2.9798 6.4368 2.7310 6.5072 6.8784 1.3290 5.7989 4.8866 3.6058 9.0421 1.0802 1.3875 5.5549 1.2070 1.4153 8.7781 1.3580 1.3279 5.1739 8.0547 1.1911 4.8593 2.5511 2.8597 1.3469 3.3269 1.2596 1.1112 1.1808 1.2389 2.1009 1.0846 1.3317 1.3041 2.9233 1.8575 3.7862 1.0995 1.2816 1.7068 1.1133 2.2951 5.2241 6.1840 8.6352 1.0571 1.0597 1.0562 1.1067 1.1061 1.0905 1.1108 1.0907 1.0950 1.0957 1.0762 0.0007 0.0068 0.0037 0.0076 0.0134 0.0583 0.0166 0.0322 0.1312 0.0850 0.1587 0.2895 0.3255 0.3420 0.4519 0.3891 0.2939 0.6997 0.4162 1.4370 1.5624 0.3240 1.4427 1.4080 1.0589 2.7112 0.3699 0.5443 2.2382 0.4959 0.5938 4.3093 0.7125 0.7501 2.9806 4.8747 0.7339 3.2086 1.6997 1.9120 0.9930 2.6418 1.0032 0.9258 1.0541 1.1466 1.9707 1.0500 1.3202 1.3264 3.1992 2.0815 4.3845 1.3708 1.6396 2.1884 1.4541 3.0931 7.7990 9.4177 14.1110 5.6079 5.7108 5.7870 6.1007 6.2224 6.2738 6.4263 6.4356 6.4990 6.5736 7.9532 1.0271 0.5712 2.0527 0.1032 5.6670 1.1124 0.0234 0.4117 1.7858 6.8827 1.3202 0.2921 16.8131 0.0031 27.5924 3.0695 0.0049 9.7089 42.0118 44.6434 0.3807 40.1946 0.0213 43.0201 5.0973 13.0888 9.2827 44.2779 9.3127 0.6546 60.8990 29.4803 1.5564 2.2192 91.0986 203.6186 0.8122 22.2616 120.0991 42.5521 32.1180 489.8878 2.2831 16.7915 14.6179 0.8791 9.1825 0.0003 16.3566 22.2819 161.3249 2.2264 33.2345 3.1553 4.1870 49.3291 68.4455 669.6763 44.8562 52.1288 245.1845 19.3919 9.2015 24.2742 9.2449 18.9969 14.0391 18.7774 3.3703 3.4511 5.5819 33.4137 35 35 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 0.15 0.00 0.00 -0.30 0.00 0.00 -0.10 0.00 0.00 -0.26 0.00 0.00 -0.12 0.00 0.00 -0.25 0.00 0.00 -0.04 0.00 0.00 -0.17 0.00 0.00 -0.24 0.00 0.00 -0.02 0.00 0.00 -0.21 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 0.00 0.01 0.08 0.02 -0.11 -0.08 -0.02 -0.11 -0.06 -0.03 -0.27 0.06 0.03 -0.27 -0.09 -0.03 -0.05 0.09 0.03 -0.05 0.00 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 0.03 0.00 0.00 -0.19 0.00 0.00 0.19 -0.08 0.19 0.00 0.02 0.16 0.00 0.01 -0.29 0.00 -0.02 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