Gaussian 09 GINC-KIMIK2020 CBGUSER 000252565 EM64L-G09RevD.01 15-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 219.99909999999988 0 1 AuxInfo=1/0/N:9,7,8,5,6,11,12,4,10,1,3,2/E:(2,3)(4,5)/CRV:9.3,11.1/rA:27BrOO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s10;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-426.inp" -scrdir="/scratch/" chk=000252565.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 000252565 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 79 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 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 R27 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 4 10 10 5 6 13 7 14 15 8 16 17 9 18 19 9 20 21 22 23 11 12 24 25 26 27 1.9651 1.4819 1.3678 1.2091 1.5299 1.5301 1.1105 1.5334 1.1075 1.1077 1.5336 1.1058 1.1089 1.5353 1.1065 1.1077 1.5353 1.1075 1.1066 1.1061 1.1073 1.5076 1.5173 1.1152 1.1153 1.1065 1.1063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 2 2 2 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 2 2 3 10 10 10 12 12 24 1 1 1 11 11 26 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 5 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 3 11 11 12 24 25 24 25 25 11 26 27 26 27 27 118.4485 107.5433 102.5386 107.7012 113.4378 112.0738 112.7947 110.0985 109.7593 109.9221 110.4015 110.531 106.0532 110.0017 110.2495 109.5511 110.8189 110.512 105.6228 111.3916 109.6584 109.819 109.9874 109.917 105.921 111.4085 109.8901 109.5988 109.861 109.9634 105.9741 111.3944 109.9001 109.7255 109.89 109.7273 106.0629 122.6451 108.5547 128.8001 110.6339 109.453 109.2795 111.5326 111.5296 104.2076 110.3232 107.3158 107.2817 112.0157 112.0377 107.6273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 10 10 10 4 4 2 2 2 6 6 6 13 13 13 2 2 2 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 2 2 2 3 3 3 10 10 10 24 24 24 25 25 25 2 2 2 2 2 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 10 10 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 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 6 13 3 11 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 12 24 25 12 24 25 1 26 27 1 26 27 1 26 27 83.8019 -156.3531 -37.1698 0.4188 -179.7274 167.9096 46.1827 -70.0952 55.2527 -66.4742 177.2479 -73.9064 164.3668 48.0889 -170.9477 66.5433 -49.281 -55.2912 -177.8001 66.3755 73.4999 -49.009 -164.8334 -54.5497 -176.539 67.4608 66.7946 -55.1947 -171.1949 -176.1833 61.8274 -54.1728 54.6871 -67.3127 176.6165 176.8591 54.8593 -61.2115 -66.4052 171.595 55.5242 55.824 177.858 -65.8846 177.6227 -60.3433 55.9141 -66.1298 55.9042 172.1616 -55.9266 -177.9665 65.781 66.0901 -55.9498 -172.2023 -177.6447 60.3154 -55.9371 -177.8215 -54.528 59.0068 2.0205 125.3141 -121.1512 -179.5356 -60.0556 61.0131 58.3821 177.8622 -61.0692 -57.6772 61.8029 -177.1285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5151 NPrTT= 25258 LenC2= 4860 LenP2D= 16506. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 1.94D-03 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00473 0.00517 0.00526 0.00574 0.00607 0.00667 0.01861 0.01915 0.02146 0.03700 0.03928 0.03977 0.04021 0.04613 0.04688 0.04742 0.04801 0.04823 0.05070 0.05349 0.05504 0.05556 0.05781 0.05983 0.06039 0.07363 0.07748 0.07882 0.08047 0.08092 0.08143 0.08406 0.08683 0.09236 0.11902 0.12017 0.12973 0.13897 0.14825 0.15992 0.16005 0.16355 0.17439 0.21327 0.21941 0.22218 0.24027 0.25268 0.25768 0.27596 0.27708 0.27940 0.28987 0.29609 0.29715 0.31174 0.31708 0.32062 0.32086 0.32562 0.32751 0.32808 0.32845 0.32864 0.32883 0.32895 0.32948 0.32972 0.32988 0.32999 0.33061 0.33082 0.35792 0.43744 0.91785 RFO step: Lambda=-7.13765429D-08. 1 2 0.00033180 0.00000017 0.00000154 0.00000153 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 R27 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.83339 2.85217 2.62481 2.37147 2.90774 2.89805 2.09315 2.92916 2.09403 2.08806 2.93006 2.08931 2.09308 2.92463 2.09053 2.09648 2.92571 2.09680 2.09059 2.09147 2.09666 2.88333 2.89301 2.08781 2.08887 2.07598 2.07619 2.04536 1.91290 1.85540 1.87260 1.96199 1.91573 1.94207 1.92028 1.89636 1.91841 1.91469 1.92963 1.88382 1.92187 1.91825 1.89924 1.93393 1.91597 1.87368 1.94289 1.91102 1.90847 1.92880 1.90873 1.86209 1.94454 1.91037 1.91082 1.90590 1.92796 1.86238 1.93947 1.92264 1.90620 1.92148 1.90669 1.86576 2.16933 1.92499 2.18886 1.93434 1.90064 1.89691 1.94051 1.93676 1.85225 1.91682 1.84184 1.84084 1.96716 1.96783 1.92081 1.46384 -2.69480 -0.61537 0.01677 -3.12881 3.05382 0.95738 -1.10043 0.99455 -1.10188 3.12349 -1.17693 3.00982 0.95200 -3.08516 1.06277 -0.98440 -0.99220 -3.12746 1.10856 1.16467 -0.97059 -3.01776 -0.96947 -3.10734 1.14143 1.11584 -1.02204 -3.05645 -3.09172 1.05359 -0.98083 0.96609 -1.14359 3.10387 3.09206 0.98238 -1.05334 -1.12455 3.04895 1.01323 0.96475 3.09905 -1.13992 3.09235 -1.05654 0.98767 -1.14599 0.98831 3.03252 -0.96242 -3.09739 1.14197 1.14988 -0.98509 -3.02891 -3.09030 1.05791 -0.98591 -3.10021 -0.96029 1.05023 0.03734 2.17726 -2.09541 -3.13190 -1.08377 1.10400 1.03470 3.08283 -1.01259 -1.02257 1.02556 -3.06986 -0.00001 0.00001 -0.00012 0.00006 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00000 -0.00019 -0.00009 0.00001 -0.00002 0.00000 0.00005 -0.00003 -0.00001 0.00007 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00005 0.00000 0.00002 0.00002 0.00000 0.00000 0.00022 0.00012 -0.00001 -0.00005 0.00003 -0.00004 -0.00005 -0.00008 0.00010 0.00005 0.00001 -0.00003 -0.00004 -0.00007 0.00007 0.00009 0.00000 -0.00003 -0.00005 0.00001 0.00010 -0.00004 -0.00005 0.00002 -0.00005 -0.00001 0.00000 0.00007 0.00003 -0.00005 -0.00004 0.00005 -0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00005 -0.00004 0.00002 0.00004 0.00005 -0.00001 -0.00002 -0.00008 -0.00002 -0.00002 -0.00003 0.00003 0.00003 0.00001 -0.00037 -0.00028 -0.00037 0.00004 0.00009 0.00022 0.00020 0.00016 0.00014 0.00012 0.00008 0.00021 0.00019 0.00015 -0.00031 -0.00031 -0.00034 -0.00015 -0.00016 -0.00019 -0.00022 -0.00022 -0.00025 0.00000 -0.00002 0.00001 0.00008 0.00006 0.00008 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00006 0.00003 0.00004 -0.00002 -0.00005 -0.00004 -0.00004 -0.00006 -0.00011 0.00006 0.00005 0.00000 -0.00001 -0.00002 -0.00008 0.00004 0.00004 0.00010 0.00005 0.00005 0.00011 -0.00001 -0.00001 0.00005 0.00000 0.00003 -0.00002 0.00005 0.00008 0.00004 -0.00007 -0.00009 -0.00003 -0.00013 -0.00015 -0.00009 -0.00001 -0.00003 0.00003 -0.00009 -0.00001 -0.00024 0.00011 0.00006 -0.00001 0.00005 -0.00004 0.00003 -0.00002 -0.00008 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00014 -0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00034 -0.00017 0.00000 -0.00002 -0.00005 -0.00010 -0.00001 -0.00005 0.00004 -0.00004 -0.00005 0.00011 0.00007 -0.00007 -0.00007 -0.00004 0.00004 0.00006 0.00007 -0.00010 -0.00008 0.00001 0.00007 0.00004 -0.00003 -0.00004 -0.00010 0.00006 0.00004 0.00007 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00016 -0.00017 -0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00018 -0.00011 -0.00031 0.00051 0.00044 -0.00010 -0.00001 -0.00014 -0.00011 -0.00002 -0.00015 0.00007 0.00016 0.00003 -0.00029 -0.00024 -0.00024 0.00001 0.00006 0.00006 -0.00014 -0.00009 -0.00009 0.00007 0.00008 0.00015 -0.00002 -0.00001 0.00005 0.00006 0.00007 0.00013 0.00002 -0.00001 -0.00001 -0.00005 -0.00008 -0.00008 0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00011 -0.00008 -0.00009 -0.00002 0.00001 0.00000 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 0.00015 0.00014 0.00014 -0.00012 -0.00013 -0.00010 -0.00019 -0.00020 -0.00017 -0.00048 -0.00052 -0.00050 -0.00048 -0.00051 -0.00050 -0.00045 -0.00049 -0.00047 0.00006 -0.00001 -0.00043 0.00003 0.00006 -0.00003 0.00005 0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00006 0.00001 0.00000 -0.00006 0.00000 -0.00001 0.00001 0.00001 0.00009 -0.00008 0.00002 0.00002 0.00000 -0.00001 0.00015 0.00046 -0.00018 -0.00005 0.00000 -0.00009 -0.00014 -0.00009 0.00005 0.00009 -0.00003 -0.00008 0.00007 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00001 0.00008 0.00000 -0.00012 -0.00004 0.00009 -0.00001 -0.00004 -0.00004 -0.00003 0.00009 -0.00001 0.00003 0.00006 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00020 -0.00021 0.00001 0.00005 0.00011 -0.00002 -0.00006 -0.00008 -0.00001 -0.00005 -0.00002 0.00003 0.00003 0.00002 -0.00055 -0.00039 -0.00068 0.00055 0.00053 0.00012 0.00019 0.00002 0.00004 0.00010 -0.00006 0.00028 0.00035 0.00018 -0.00059 -0.00055 -0.00058 -0.00014 -0.00009 -0.00012 -0.00036 -0.00031 -0.00034 0.00007 0.00007 0.00015 0.00006 0.00005 0.00013 0.00007 0.00007 0.00015 0.00004 -0.00003 -0.00002 0.00001 -0.00005 -0.00004 0.00001 -0.00005 -0.00004 -0.00007 -0.00006 -0.00012 -0.00004 -0.00003 -0.00009 -0.00003 -0.00001 -0.00008 0.00008 0.00007 0.00013 0.00006 0.00005 0.00011 0.00014 0.00014 0.00019 -0.00012 -0.00010 -0.00011 -0.00014 -0.00012 -0.00013 -0.00055 -0.00061 -0.00054 -0.00061 -0.00067 -0.00059 -0.00045 -0.00051 -0.00044 3.83345 2.85217 2.62438 2.37150 2.90780 2.89802 2.09320 2.92917 2.09403 2.08803 2.93006 2.08932 2.09307 2.92457 2.09053 2.09648 2.92566 2.09679 2.09058 2.09148 2.09667 2.88343 2.89292 2.08783 2.08889 2.07598 2.07619 2.04551 1.91337 1.85522 1.87255 1.96199 1.91565 1.94193 1.92019 1.89640 1.91850 1.91466 1.92955 1.88389 1.92187 1.91826 1.89926 1.93389 1.91598 1.87370 1.94296 1.91102 1.90835 1.92876 1.90882 1.86208 1.94451 1.91032 1.91079 1.90599 1.92795 1.86240 1.93953 1.92262 1.90621 1.92147 1.90670 1.86572 2.16933 1.92520 2.18865 1.93435 1.90069 1.89702 1.94049 1.93669 1.85217 1.91680 1.84178 1.84082 1.96720 1.96786 1.92082 1.46329 -2.69519 -0.61605 0.01732 -3.12828 3.05394 0.95757 -1.10041 0.99459 -1.10178 3.12342 -1.17665 3.01017 0.95219 -3.08575 1.06223 -0.98498 -0.99235 -3.12755 1.10843 1.16430 -0.97090 -3.01810 -0.96939 -3.10727 1.14158 1.11589 -1.02199 -3.05632 -3.09165 1.05366 -0.98067 0.96613 -1.14362 3.10385 3.09208 0.98233 -1.05338 -1.12454 3.04890 1.01319 0.96468 3.09899 -1.14004 3.09231 -1.05657 0.98758 -1.14602 0.98829 3.03244 -0.96234 -3.09732 1.14210 1.14994 -0.98504 -3.02880 -3.09016 1.05805 -0.98572 -3.10033 -0.96039 1.05012 0.03720 2.17714 -2.09554 -3.13245 -1.08438 1.10346 1.03409 3.08216 -1.01318 -1.02302 1.02505 -3.07030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000015 0.001779 0.000332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.827025e-08 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 R27 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 4 10 10 5 6 13 7 14 15 8 16 17 9 18 19 9 20 21 22 23 11 12 24 25 26 27 2.0285 1.5093 1.389 1.2549 1.5387 1.5336 1.1076 1.55 1.1081 1.105 1.5505 1.1056 1.1076 1.5476 1.1063 1.1094 1.5482 1.1096 1.1063 1.1068 1.1095 1.5258 1.5309 1.1048 1.1054 1.0986 1.0987 -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 = 0.0|-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 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 4 2 2 2 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 2 2 3 10 10 10 12 12 24 1 1 1 11 11 26 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 5 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 3 11 11 12 24 25 24 25 25 11 26 27 26 27 27 117.1903 109.6013 106.3063 107.2922 112.4136 109.7635 111.2726 110.0238 108.6532 109.917 109.7037 110.5598 107.9347 110.1153 109.9078 108.8183 110.8059 109.777 107.3541 111.3193 109.4935 109.3472 110.5122 109.3621 106.6902 111.4142 109.4559 109.4818 109.1998 110.4639 106.7064 111.1232 110.1594 109.2174 110.0926 109.2455 106.9003 124.2933 110.2939 125.4123 110.8295 108.8987 108.6851 111.1829 110.9679 106.1259 109.8255 105.5295 105.4721 112.7102 112.7485 110.0541 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 10 10 10 4 4 2 2 2 6 6 6 13 13 13 2 2 2 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 2 2 2 3 3 3 10 10 10 24 24 24 25 25 2 2 2 2 2 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 4 10 10 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 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 6 13 3 11 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 12 24 25 12 24 25 1 26 27 1 26 27 1 26 83.8717 -154.4004 -35.2583 0.9608 -179.2677 174.9711 54.8541 -63.05 56.9838 -63.1333 178.9626 -67.4332 172.4498 54.5457 -176.7666 60.8924 -56.402 -56.849 -179.19 63.5156 66.7305 -55.6105 -172.9049 -55.5463 -178.0375 65.3992 63.9328 -58.5584 -175.1217 -177.1427 60.3661 -56.1972 55.3531 -65.5229 177.8387 177.1623 56.2863 -60.3521 -64.4319 174.6921 58.0537 55.2764 177.5627 -65.3128 177.1786 -60.5351 56.5894 -65.6604 56.6259 173.7504 -55.1424 -177.4674 65.4302 65.8834 -56.4417 -173.544 -177.0613 60.6137 -56.4886 -177.629 -55.0207 60.1736 2.1393 124.7476 -120.0581 -179.4444 -62.0955 63.2546 59.284 176.6329 -58.017 -58.5888 58.7601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.99909999999988 AuxInfo=1/0/N:9,7,8,5,6,11,12,4,10,1,3,2/E:(2,3)(4,5)/CRV:9.3,11.1/rA:27BrOO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s10;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.201723 0.000000 4.787796 2.262074 0.000000 6.603256 1.481891 2.740820 0.000000 7.158372 2.429668 3.254339 1.529885 0.000000 7.437929 2.349853 4.130480 1.530123 2.558132 0.000000 8.678040 3.783795 4.530550 2.510846 1.533449 2.974005 0.000000 8.907780 3.732810 5.189347 2.509683 2.972555 1.533601 2.536499 0.000000 9.337715 4.198256 5.487105 2.930044 2.534931 2.535338 1.535264 1.535295 0.000000 4.247901 1.367831 1.209053 2.449110 3.150803 3.612180 4.582476 4.907640 5.298694 0.000000 2.869639 2.335849 2.453356 3.739660 4.398421 4.617443 5.892791 6.056181 6.490392 1.507596 0.000000 1.965065 3.676421 2.840641 4.932478 5.490513 5.973790 6.972244 7.355049 7.751534 2.487423 1.517310 0.000000 6.772790 2.104767 2.443298 1.110535 2.202452 2.211617 2.903924 2.908917 3.473415 2.577685 4.009960 4.967310 0.000000 6.998399 2.563330 3.780359 2.170893 1.107517 2.864237 2.182227 3.417690 2.845966 3.390357 4.340549 5.532996 3.098633 0.000000 6.849019 2.760507 2.766400 2.173115 1.107701 3.507991 2.184014 3.968507 3.498369 2.981551 4.262337 5.097630 2.473036 1.769770 0.000000 7.333732 2.639588 4.317463 2.176099 3.509183 1.105829 3.972925 2.186388 3.499604 3.765490 4.636114 5.946704 2.494250 3.863612 4.333356 0.000000 7.300788 2.480661 4.601306 2.169456 2.861003 1.108892 3.416139 2.184804 2.845430 3.847836 4.574689 6.041346 3.104991 2.723269 3.862549 1.764359 0.000000 9.211603 4.581617 5.197080 3.471381 2.171975 3.975291 1.106516 3.494799 2.177786 5.286702 6.528335 7.547155 3.902544 2.486111 2.530705 5.018904 4.239882 0.000000 9.010538 4.200793 4.513305 2.816058 2.174899 3.406968 1.107669 2.834993 2.177749 4.815280 6.247777 7.190153 2.769532 3.093338 2.484945 4.226757 4.109641 1.767408 0.000000 9.244417 4.151742 5.209667 2.814259 3.403958 2.175815 2.833761 1.107496 2.176929 5.142709 6.410593 7.582631 2.774387 4.109054 4.217449 2.493898 3.096517 3.840130 2.683602 0.000000 9.579346 4.510037 6.160447 3.470251 3.974206 2.171395 3.494665 1.106585 2.177558 5.764082 6.779391 8.144615 3.909172 4.242509 5.015804 2.529280 2.489800 4.332230 3.841186 1.767942 0.000000 10.417742 5.267592 6.414059 3.933429 3.492017 3.492307 2.176327 2.176225 1.106058 6.326638 7.565045 8.793186 4.309388 3.849490 4.336017 4.338197 3.849406 2.517274 2.488326 2.487532 2.516640 0.000000 9.329839 4.351727 5.911893 3.357850 2.828679 2.828273 2.174999 2.175050 1.107277 5.539713 6.552685 7.894175 4.146657 2.692054 3.845156 3.841981 2.689956 2.486801 3.090125 3.089539 2.486663 1.768380 0.000000 3.045487 2.561332 3.176583 3.984158 4.915781 4.531796 6.335428 6.044442 6.700264 2.153214 1.115193 2.188147 4.263789 4.853265 4.984480 4.321780 4.435868 7.076755 6.700668 6.409606 6.628309 7.774839 6.742301 0.000000 3.038903 2.593252 3.155507 4.005209 4.383022 4.796814 5.902695 6.213445 6.467783 2.151029 1.115256 2.188157 4.525080 4.049989 4.299241 4.987524 4.519765 6.407001 6.430251 6.732521 6.891055 7.563991 6.351029 1.760103 0.000000 2.525887 4.033145 2.813104 5.138387 5.412667 6.358334 6.875162 7.635177 7.834734 2.768778 2.187516 1.106483 5.157402 5.458455 4.825412 6.491166 6.452204 7.319073 7.069530 7.851196 8.509519 8.845352 7.987006 3.120464 2.569992 0.000000 2.525266 4.016596 2.847225 5.127999 5.864990 6.162438 7.262448 7.501812 8.036354 2.776615 2.187639 1.106288 4.934504 6.091477 5.460829 5.991324 6.395569 7.927191 7.328285 7.578802 8.299655 9.035260 8.310563 2.565565 3.120319 1.785929 0.000000 2.5126708 0.1773860 0.1728643 -9.92761 -9.89702 -9.89665 -9.89625 -9.89613 -9.89355 -1.03237 -0.94979 -0.77511 -0.76430 -0.71173 -0.68091 -0.67694 -0.59918 -0.56074 -0.55376 -0.50551 -0.50151 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21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21208 0.76995 1.09326 1.31104 1.26201 0.31156 0.50561 0.46145 0.02528 0.02440 0.02349 1.13235 0.85929 0.94616 0.90349 0.98869 1.23278 1.21964 0.14372 0.43243 0.40885 1.13244 0.85923 0.97248 0.83481 1.31274 1.04537 1.05714 0.43130 0.30441 0.26673 1.17448 0.81401 0.74917 0.55294 0.69872 0.90681 0.93263 -0.02326 0.02717 0.14874 1.17426 0.81421 0.72425 0.62298 0.88709 0.88096 0.91056 0.10451 0.13949 0.18322 1.17426 0.81419 0.72374 0.63066 0.86953 0.88504 0.92056 0.07446 0.15695 0.20454 1.17427 0.81425 0.72220 0.62683 0.85512 0.89670 0.91398 0.06339 0.14310 0.19766 1.17427 0.81427 0.72262 0.61834 0.86960 0.88901 0.90739 0.10515 0.11616 0.18499 1.17428 0.81428 0.72320 0.62224 0.90284 0.85921 0.90166 0.15830 0.05827 0.17930 1.17455 0.81397 0.80850 0.20207 0.87389 0.78786 0.81975 0.04167 0.12244 0.10320 1.17422 0.81415 0.72486 0.64495 0.84644 0.93219 0.91955 0.05664 0.18786 0.17644 1.17438 0.81421 0.72418 0.80640 0.77196 0.93864 0.90357 0.08806 0.25494 0.20183 0.51206 0.23964 0.51088 0.27809 0.51276 0.25083 0.51418 0.27106 0.51043 0.27376 0.51473 0.27769 0.51371 0.28368 0.51409 0.28712 0.51517 0.27725 0.51547 0.27744 0.51373 0.29307 0.50035 0.22956 0.50036 0.23001 0.50692 0.20040 0.50716 0.20111 -3.2591 0.2519 0.4770 3.3035 -91.8728 -82.4424 -83.8910 -0.7591 -0.9537 -3.1314 -5.8041 3.6264 2.1777 -0.7591 -0.9537 -3.1314 -236.0764 -10.2630 -25.3532 -50.0156 -12.8013 -20.6184 -51.0185 0.4891 -7.4371 -3.1403 -5978.6495 -481.9735 -276.0007 -236.5852 -104.3706 -201.4161 -30.4749 -62.6935 -32.6749 -992.8691 -951.6274 -131.0935 -1.3858 -21.3135 -56.5733 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 0 219.99909999999988 AuxInfo=1/0/N:9,7,8,5,6,11,12,4,10,1,3,2/E:(2,3)(4,5)/CRV:9.3,11.1/rA:27BrOO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s10;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.315639 0.000000 4.839948 2.338448 0.000000 6.725907 1.509305 2.802522 0.000000 7.315951 2.490746 3.338158 1.538708 0.000000 7.664121 2.435087 4.209710 1.533581 2.553229 0.000000 8.820706 3.860402 4.532147 2.530534 1.550044 2.987583 0.000000 9.112670 3.825268 5.209517 2.528147 2.986513 1.550523 2.553270 0.000000 9.581957 4.322984 5.528083 2.962716 2.557767 2.560084 1.547647 1.548221 0.000000 4.329377 1.388987 1.254929 2.474506 3.212767 3.688010 4.614298 4.958240 5.381347 0.000000 2.926633 2.393208 2.474256 3.807031 4.501094 4.776308 5.988505 6.198986 6.669453 1.525795 0.000000 2.028540 3.739225 2.827317 4.989932 5.581469 6.111573 7.021406 7.451206 7.881200 2.516536 1.530913 0.000000 6.855292 2.121022 2.457412 1.107646 2.178786 2.193472 2.831164 2.844675 3.406193 2.574483 4.041572 4.979931 0.000000 7.312869 2.676311 3.976855 2.164771 1.108114 2.811892 2.188326 3.384799 2.833176 3.560412 4.575515 5.780624 3.082382 0.000000 6.906448 2.761415 2.827543 2.178744 1.104956 3.504805 2.196937 3.986447 3.518838 2.988370 4.271947 5.108613 2.480338 1.789670 0.000000 7.519348 2.675954 4.379154 2.174614 3.506414 1.105614 3.989331 2.200986 3.523333 3.808209 4.751790 6.051494 2.505770 3.812997 4.334766 0.000000 7.666769 2.621889 4.748784 2.162061 2.816154 1.107610 3.392334 2.189315 2.840771 4.003259 4.850649 6.303943 3.093350 2.620753 3.816327 1.783176 0.000000 9.370953 4.664307 5.205235 3.489175 2.184231 3.989986 1.106259 3.516320 2.195195 5.330035 6.637466 7.610473 3.832911 2.509551 2.532650 5.035331 4.215512 0.000000 9.022078 4.213216 4.407357 2.810896 2.184679 3.404463 1.109409 2.837765 2.182769 4.754678 6.234175 7.111489 2.659450 3.099952 2.505392 4.227837 4.077947 1.777511 0.000000 9.325534 4.183861 5.135473 2.812501 3.406698 2.186632 2.837441 1.109577 2.181293 5.108612 6.450493 7.559949 2.678704 4.074484 4.227808 2.512278 3.101437 3.848389 2.671486 0.000000 9.836115 4.613834 6.194328 3.485742 3.987516 2.184527 3.515800 1.106293 2.195111 5.833545 6.959183 8.278980 3.850187 4.204873 5.031596 2.536879 2.507452 4.362575 3.849584 1.777860 0.000000 10.633171 5.380936 6.413979 3.963165 3.517860 3.519164 2.191061 2.190711 1.106759 6.383770 7.720514 8.885305 4.228125 3.845680 4.361574 4.365322 3.852025 2.541871 2.500839 2.496721 2.541178 0.000000 9.672238 4.504184 6.009804 3.383812 2.837512 2.841491 2.180964 2.181832 1.109504 5.674584 6.805413 8.112081 4.090409 2.662501 3.848146 3.853438 2.673091 2.503588 3.094288 3.093490 2.503190 1.780412 0.000000 3.090181 2.612193 3.189620 4.058824 5.019000 4.717940 6.448426 6.217917 6.905249 2.154226 1.104824 2.187849 4.310561 5.063620 4.994608 4.467981 4.754176 7.201276 6.708117 6.481220 6.845454 7.960709 7.019487 0.000000 3.080471 2.648429 3.164228 4.076935 4.495530 4.987315 6.040263 6.414991 6.712333 2.151876 1.105382 2.185563 4.551930 4.313644 4.283964 5.124128 4.834207 6.561567 6.457085 6.829081 7.142514 7.794857 6.679243 1.766609 0.000000 2.552469 4.108591 2.820985 5.206723 5.516957 6.492942 6.927726 7.728961 7.961921 2.818852 2.202073 1.098564 5.178374 5.730478 4.855123 6.593379 6.695733 7.385440 6.995532 7.829054 8.637383 8.933388 8.200677 3.116903 2.555911 0.000000 2.551698 4.091871 2.861469 5.201680 5.968605 6.292699 7.303481 7.572625 8.138149 2.828664 2.202629 1.098675 4.974509 6.332588 5.513524 6.095287 6.643726 7.979937 7.243876 7.532322 8.397552 9.091641 8.493995 2.555009 3.115594 1.800467 0.000000 2.5934181 0.1699170 0.1657189 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5151 NPrTT= 25258 LenC2= 4847 LenP2D= 16397. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 1.93D-03 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -514.849803122095 -514.849703607637 0.000099514459 -515.048526025796 -0.198822418159 -515.020997649649 0.027528376147 -515.126217265021 -0.105219615373 -515.140571167000 -0.014353901978 -515.140927248147 -0.000356081147 -515.140975599797 -0.000048351650 -515.140980998574 -0.000005398777 -515.140981088790 -0.000000090216 -515.140981119565 -0.000000030775 -515.140981120277 -0.000000000713 -515.140981120346 -0.000000000069 -515.140981120357 -0.000000000011 -515.140981120 14 5.041619378800e+02 -2.591580840823e+03 8.744005261040e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699673. IVT= 88819 IEndB= 88819 NGot= 939524096 MDV= 873580252 LenX= 873580252 LenY= 873557010 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.28223421e+00 9.91037908e-02 1.87670526e-01 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 35 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014609242 0.005226081 0.007285052 -0.000165958 0.012690491 0.011931677 0.006283175 -0.044172032 -0.055124602 0.003781297 0.006216227 0.005715192 0.002267207 -0.007846973 -0.002679412 -0.002962023 0.003290485 -0.002026259 -0.004376736 -0.008458983 0.000900133 -0.007071470 0.007112686 0.000083844 -0.007576757 -0.001588372 0.000621798 -0.000783549 0.034043516 0.042737377 0.005132430 0.007971422 0.010193329 -0.005596537 -0.011303681 -0.014609959 -0.003572224 -0.001412630 0.002369860 -0.001498837 0.003816368 0.000143036 -0.000556950 0.001341956 -0.000864516 0.000902603 -0.000816780 -0.001662887 -0.000116707 -0.003687890 -0.000592549 0.000187971 -0.000562767 0.000065138 -0.000198086 0.001168908 -0.001322897 0.000222794 -0.001389510 -0.001312600 -0.000270668 0.000474457 -0.000080238 -0.000906078 -0.000247083 -0.000377572 0.001604693 0.000429988 0.001310919 -0.000159836 -0.006008522 -0.002184121 0.000095644 -0.000662856 -0.006099215 0.000378344 0.003946713 0.001513812 0.000347017 0.000428781 0.004065659 0.055124602 0.010999075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -515.149324271123 -515.149349002729 -0.000024731605 -515.149347235527 0.000001767201 -515.149349332321 -0.000002096794 -515.149349354509 -0.000000022187 -515.149349364772 -0.000000010263 -515.149349365395 -0.000000000624 -515.149349365421 -0.000000000026 -515.149349365411 0.000000000010 -515.149349365 9 5.037176284509e+02 -2.573062018051e+03 8.654038039769e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=67699673. IVT= 88819 IEndB= 88819 NGot= 939524096 MDV= 873580252 LenX= 873580252 LenY= 873557010 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= 11476 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 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 -18.808595 -18.767921 -10.037512 -9.961812 -9.957802 -9.930976 -9.901783 -9.901636 -9.900570 -9.900091 -9.897863 -1.011828 -0.935967 -0.767388 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21341 0.76829 1.06124 1.31632 1.27697 0.30356 0.52346 0.48926 0.02456 0.02589 0.02473 1.13241 0.85925 0.94947 0.91604 0.98049 1.22212 1.21018 0.16505 0.43307 0.40751 1.13254 0.85916 0.97562 0.85924 1.31087 1.02918 1.03570 0.44436 0.32107 0.28143 1.17450 0.81401 0.74763 0.55612 0.69071 0.90169 0.93424 -0.02978 0.02951 0.14039 1.17428 0.81422 0.72461 0.62702 0.88377 0.87731 0.90765 0.11153 0.13404 0.17664 1.17427 0.81421 0.72370 0.63488 0.86152 0.88728 0.92006 0.07438 0.15663 0.19911 1.17430 0.81426 0.72243 0.63276 0.84692 0.89473 0.91233 0.06393 0.14386 0.19424 1.17430 0.81427 0.72277 0.62627 0.86271 0.88543 0.90519 0.10957 0.11288 0.18288 1.17430 0.81429 0.72294 0.62813 0.89688 0.85361 0.90316 0.14802 0.06178 0.18573 1.17466 0.81400 0.80911 0.23834 0.86210 0.76805 0.79962 0.04399 0.12712 0.10204 1.17423 0.81415 0.72666 0.64661 0.83561 0.93679 0.92142 0.05901 0.18436 0.16869 1.17445 0.81419 0.72972 0.80071 0.74039 0.94083 0.90220 0.10194 0.25050 0.19918 0.51268 0.25439 0.51111 0.28593 0.51333 0.25217 0.51346 0.27214 0.51132 0.28020 0.51435 0.27762 0.51274 0.28632 0.51303 0.28884 0.51467 0.27705 0.51468 0.27989 0.51292 0.29479 0.50430 0.22579 0.50409 0.22647 0.50943 0.19562 0.50959 0.19692 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 27 Br O O C C C C C C C C C H H H H H H H H H H H H H H H -0.027685 -0.275588 -0.249162 0.040975 -0.431075 -0.446044 -0.399772 -0.396279 -0.388839 0.260964 -0.467531 -0.654117 0.232924 0.202956 0.234499 0.214400 0.208485 0.208033 0.200940 0.198127 0.208277 0.205430 0.192288 0.269905 0.269445 0.294950 0.293492 0.00000 -1.44662741e+00 1.03714804e-01 2.22557640e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6770 0.2636 0.5657 3.7295 -92.8034 -82.4527 -84.1733 -0.8207 -0.8393 -3.1513 -6.3270 4.0238 2.3032 -0.8207 -0.8393 -3.1513 -260.9507 -9.4594 -21.5314 -53.0093 -12.3410 -17.2858 -53.3696 0.3631 -6.6033 -2.9251 -6322.8706 -474.2070 -261.9147 -226.9304 -51.0678 -190.4287 -25.0239 -24.0119 -26.5828 -1034.3851 -992.8894 -128.7375 1.1052 -8.3536 -54.3148 0 -515.1493494 3.844E-9 3.105E-5 -4.7039451,2.9915984,1.7123468,-0.6101961,-0.6240088,-2.342893 C01 [X(C9H15Br1O2)] -1.4466274 0.1037148 0.2225576 @ -0.000004862 0.000001401 -0.000000551 0.000085673 -0.000009470 -0.000102174 0.000009072 -0.000028456 -0.000051447 0.000031341 -0.000031071 0.000055509 -0.000016135 -0.000041818 -0.000023767 -0.000011151 -0.000000991 0.000000450 -0.000014551 0.000015703 0.000006231 -0.000006919 -0.000005745 0.000000967 0.000016047 -0.000003447 -0.000012203 -0.000129105 0.000105862 0.000123141 0.000048843 -0.000020411 -0.000017521 -0.000011037 0.000017383 0.000017531 -0.000002999 0.000006588 -0.000011101 -0.000008615 0.000001030 -0.000001364 -0.000013214 0.000000302 -0.000005315 -0.000001728 0.000005063 -0.000000844 0.000001621 -0.000006902 0.000001404 0.000000687 -0.000003666 -0.000002867 0.000010730 -0.000001040 -0.000001873 0.000005267 0.000003307 0.000000767 0.000005326 -0.000002358 0.000005754 0.000000004 -0.000003904 -0.000002071 -0.000001933 -0.000003977 0.000003639 0.000001843 0.000006291 0.000007995 0.000004569 -0.000002135 0.000007590 0.000004334 0.000001435 0.000001862 -0.000003107 0.000001026 0.000000259 219.99909999999988 AuxInfo=1/0/N:9,7,8,5,6,11,12,4,10,1,3,2/E:(2,3)(4,5)/CRV:9.3,11.1/rA:27BrOO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s10;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000252565 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H15BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.99909999999988 0 1 AuxInfo=1/0/N:9,7,8,5,6,11,12,4,10,1,3,2/E:(2,3)(4,5)/CRV:9.3,11.1/rA:27BrOO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s10;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-956.inp" -scrdir="/scratch/" chk=000252565-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 000252565 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 79 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 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| 0.000266 0.000066 0.126888 0.033279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.281550e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 688.7912348787 151 343 151 46 46 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 27 27 27 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 0 219.99909999999988 AuxInfo=1/0/N:9,7,8,5,6,11,12,4,10,1,3,2/E:(2,3)(4,5)/CRV:9.3,11.1/rA:27BrOO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s10;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.315638 0.000000 4.839948 2.338448 0.000000 6.725907 1.509305 2.802523 0.000000 7.315951 2.490746 3.338158 1.538709 0.000000 7.664120 2.435087 4.209710 1.533581 2.553230 0.000000 8.820706 3.860402 4.532147 2.530534 1.550044 2.987583 0.000000 9.112670 3.825269 5.209518 2.528147 2.986513 1.550523 2.553270 0.000000 9.581956 4.322984 5.528083 2.962716 2.557767 2.560084 1.547647 1.548222 0.000000 4.329377 1.388987 1.254929 2.474506 3.212768 3.688010 4.614298 4.958240 5.381347 0.000000 2.926632 2.393207 2.474256 3.807031 4.501094 4.776308 5.988505 6.198986 6.669452 1.525795 0.000000 2.028540 3.739225 2.827317 4.989932 5.581469 6.111572 7.021406 7.451206 7.881199 2.516536 1.530912 0.000000 6.855291 2.121022 2.457412 1.107646 2.178787 2.193473 2.831164 2.844676 3.406193 2.574482 4.041572 4.979930 0.000000 7.312869 2.676311 3.976855 2.164772 1.108114 2.811892 2.188325 3.384799 2.833175 3.560412 4.575516 5.780624 3.082382 0.000000 6.906448 2.761415 2.827543 2.178744 1.104955 3.504805 2.196937 3.986446 3.518837 2.988370 4.271947 5.108613 2.480337 1.789670 0.000000 7.519347 2.675954 4.379155 2.174614 3.506415 1.105615 3.989331 2.200987 3.523333 3.808209 4.751790 6.051494 2.505771 3.812997 4.334766 0.000000 7.666768 2.621890 4.748785 2.162061 2.816155 1.107610 3.392334 2.189316 2.840772 4.003259 4.850649 6.303943 3.093350 2.620753 3.816326 1.783175 0.000000 9.370952 4.664307 5.205235 3.489174 2.184231 3.989986 1.106259 3.516320 2.195194 5.330035 6.637466 7.610473 3.832912 2.509550 2.532650 5.035331 4.215512 0.000000 9.022078 4.213216 4.407358 2.810896 2.184680 3.404463 1.109410 2.837765 2.182769 4.754679 6.234176 7.111489 2.659451 3.099952 2.505392 4.227838 4.077948 1.777511 0.000000 9.325534 4.183862 5.135474 2.812501 3.406699 2.186633 2.837441 1.109577 2.181294 5.108613 6.450493 7.559950 2.678705 4.074484 4.227808 2.512279 3.101438 3.848389 2.671487 0.000000 9.836114 4.613834 6.194329 3.485742 3.987517 2.184527 3.515800 1.106293 2.195111 5.833545 6.959183 8.278980 3.850188 4.204873 5.031596 2.536878 2.507452 4.362574 3.849585 1.777860 0.000000 10.633171 5.380937 6.413980 3.963165 3.517861 3.519165 2.191061 2.190711 1.106759 6.383770 7.720515 8.885305 4.228126 3.845680 4.361574 4.365323 3.852026 2.541870 2.500839 2.496722 2.541179 0.000000 9.672237 4.504184 6.009804 3.383812 2.837512 2.841491 2.180964 2.181831 1.109504 5.674584 6.805413 8.112081 4.090409 2.662501 3.848146 3.853438 2.673091 2.503588 3.094289 3.093490 2.503190 1.780411 0.000000 3.090180 2.612192 3.189619 4.058823 5.019000 4.717939 6.448425 6.217917 6.905248 2.154225 1.104823 2.187849 4.310560 5.063620 4.994607 4.467980 4.754175 7.201275 6.708116 6.481220 6.845453 7.960709 7.019486 0.000000 3.080470 2.648429 3.164227 4.076935 4.495531 4.987315 6.040263 6.414992 6.712332 2.151876 1.105382 2.185562 4.551930 4.313644 4.283964 5.124128 4.834207 6.561567 6.457085 6.829081 7.142514 7.794857 6.679243 1.766608 0.000000 2.552469 4.108590 2.820984 5.206723 5.516957 6.492942 6.927725 7.728960 7.961921 2.818852 2.202072 1.098564 5.178373 5.730478 4.855123 6.593379 6.695733 7.385439 6.995532 7.829054 8.637382 8.933388 8.200677 3.116903 2.555910 0.000000 2.551698 4.091871 2.861469 5.201679 5.968605 6.292699 7.303480 7.572625 8.138148 2.828664 2.202629 1.098676 4.974508 6.332588 5.513524 6.095287 6.643725 7.979936 7.243876 7.532322 8.397552 9.091641 8.493995 2.555009 3.115594 1.800468 0.000000 C9H15BrO2 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 0 219.99909999999988 AuxInfo=1/0/N:9,7,8,5,6,11,12,4,10,1,3,2/E:(2,3)(4,5)/CRV:9.3,11.1/rA:27BrOO1CCCCCCC3CCHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2s3;s10;s1s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5934178 0.1699170 0.1657189 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= 5151 NPrTT= 25258 LenC2= 4847 LenP2D= 16397. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 151 RedAO= T EigKep= 1.93D-03 NBF= 151 NBsUse= 151 1.00D-06 EigRej= -1.00D+00 NBFU= 151 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= 149 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -514.861627689116 -514.812716646555 0.048911042561 -515.016263162923 -0.203546516369 -514.976430400457 0.039832762466 -515.116925593647 -0.140495193190 -515.148886615202 -0.031961021555 -515.149222997042 -0.000336381841 -515.149348529719 -0.000125532677 -515.149355659320 -0.000007129601 -515.149356002841 -0.000000343520 -515.149356059846 -0.000000057006 -515.149356061178 -0.000000001332 -515.149356061311 -0.000000000134 -515.149356061321 -0.000000000010 -515.149356061 14 5.037175515510e+02 -2.573061747029e+03 8.654036045377e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=67699925. IVT= 89071 IEndB= 89071 NGot= 939524096 MDV= 873580000 LenX= 873580000 LenY= 873556758 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523671 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=67618947. 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= 11476 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 83 vectors produced by pass 0 Test12= 5.75D-15 1.19D-09 XBig12= 1.43D+02 4.80D+00. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.75D-15 1.19D-09 XBig12= 6.06D+01 2.45D+00. 81 vectors produced by pass 2 Test12= 5.75D-15 1.19D-09 XBig12= 1.18D-01 5.72D-02. 81 vectors produced by pass 3 Test12= 5.75D-15 1.19D-09 XBig12= 7.10D-05 8.21D-04. 38 vectors produced by pass 4 Test12= 5.75D-15 1.19D-09 XBig12= 3.80D-09 9.35D-06. 3 vectors produced by pass 5 Test12= 5.75D-15 1.19D-09 XBig12= 2.77D-13 8.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 367 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.940 -3.904 97.057 -4.766 5.055 87.537 213.228 -9.840 169.257 -12.162 26.928 156.860 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1076.800S 2018-02-15T23:37:31.000+01:00 -18.80860 -18.76792 -10.03752 -9.96181 -9.95781 -9.93098 -9.90179 -9.90164 -9.90057 -9.90009 -9.89786 -1.01183 -0.93597 -0.76739 -0.75995 -0.70746 -0.67947 -0.67660 -0.60033 -0.56052 -0.55473 -0.50702 -0.50392 -0.45662 -0.44850 -0.43616 -0.41122 -0.40565 -0.39688 -0.38609 -0.37448 -0.36176 -0.35341 -0.34394 -0.34098 -0.32935 -0.32329 -0.30881 -0.29968 -0.28662 -0.28203 -0.27858 -0.25439 -0.24675 -0.24201 -0.23228 -0.05500 -0.05268 0.03883 0.04293 0.04347 0.05129 0.09117 0.09845 0.10501 0.10538 0.10760 0.11714 0.12224 0.12854 0.13702 0.16012 0.16289 0.16646 0.17448 0.17834 0.18163 0.18432 0.19329 0.19566 0.20383 0.20731 0.21204 0.21686 0.22143 0.23354 0.25631 0.25990 0.26686 0.28328 0.29168 0.29657 0.30148 0.31629 0.32277 0.34624 0.36031 0.36203 0.37026 0.37677 0.39445 0.40440 0.40821 0.42137 0.43879 0.44897 0.46210 0.46299 0.47563 0.48234 0.50109 0.50379 0.52541 0.53058 0.60757 0.62974 0.66835 0.68927 0.70238 0.72773 0.81171 0.83141 0.84893 0.86521 0.90144 0.91607 0.94467 0.95257 0.96335 0.97863 1.01480 1.03881 1.04978 1.06693 1.09513 1.10503 1.10571 1.13808 1.15354 1.17294 1.19160 1.20518 1.23311 1.30610 1.36228 1.38357 1.43256 1.66469 1.76686 6.51969 22.37819 22.45367 22.51906 22.56571 22.59359 22.63452 22.64609 22.65922 22.67546 41.51913 41.54083 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 27 Br O O C C C C C C C C C H H H H H H H H H H H H H H H -0.027683 -0.275582 -0.249161 0.041097 -0.431212 -0.446058 -0.399874 -0.396526 -0.388509 0.260968 -0.467555 -0.654135 0.232894 0.202980 0.234490 0.214430 0.208509 0.208063 0.200978 0.198167 0.208296 0.205378 0.192212 0.269923 0.269456 0.294961 0.293493 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O O C C C C C C C C C -0.027683 -0.275582 -0.249161 0.273991 0.006258 -0.023119 0.009167 0.009937 0.009082 0.260968 0.071824 -0.065681 0.00000 -1.42878880e+00 -2.73337356e-01 -1.92015057e-01 1.62939792e+02 -3.90435272e+00 9.70570200e+01 -4.76628535e+00 5.05467162e+00 8.75365853e+01 -7.1393 -0.0002 0.0004 0.0008 3.0960 11.0138 26.8593 35.9050 53.4314 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 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|A|A|A 26.2896 35.8707 53.4227 56.3987 100.8016 119.3332 165.6544 212.4883 225.2708 289.6132 323.6012 334.9993 429.3324 440.5247 458.6243 530.0168 556.7566 599.7819 697.2396 762.8695 785.7519 789.3276 836.2263 872.9047 880.1125 894.8312 921.1890 931.2523 962.3155 997.0065 1044.7969 1053.5510 1074.6303 1083.6417 1109.6567 1124.0507 1138.4489 1152.1435 1199.2435 1229.5954 1241.6588 1253.6318 1260.3875 1261.9468 1301.0566 1309.2967 1325.0770 1330.9813 1339.5849 1339.9018 1350.1856 1363.2781 1445.3085 1454.3268 1461.7754 1463.8856 1465.2465 1471.9155 1479.8863 1622.5190 2971.1430 2972.5264 2975.7188 2986.2501 2990.8487 3011.4224 3018.3357 3036.6145 3038.1992 3046.5486 3056.7219 3064.9792 3071.8536 3078.9472 3164.4055 2.5421 3.4333 5.7992 4.9716 3.3843 4.7037 5.9612 1.9439 3.8425 4.9169 1.8327 4.7177 2.9950 2.9694 2.1233 2.6806 2.8977 4.3829 5.6768 1.2578 1.5152 2.1615 2.5603 3.2122 1.9475 1.6352 1.9326 3.3232 1.4724 2.7118 1.8104 1.1073 3.8598 1.3207 2.6799 1.2262 2.7843 2.3245 1.4945 1.2833 1.3127 1.2741 1.2858 1.1631 1.1883 1.3188 1.5816 1.3585 1.5390 1.4719 1.5589 1.5083 1.0937 1.1005 1.0859 1.0904 1.0896 1.0834 1.0980 9.5858 1.0669 1.0609 1.0630 1.0621 1.0634 1.0831 1.0611 1.0954 1.0981 1.1010 1.1023 1.1028 1.1001 1.0570 1.1111 0.0010 0.0026 0.0098 0.0093 0.0203 0.0395 0.0964 0.0517 0.1149 0.2430 0.1131 0.3119 0.3253 0.3395 0.2631 0.4437 0.5292 0.9290 1.6260 0.4313 0.5512 0.7934 1.0548 1.4421 0.8888 0.7714 0.9663 1.6980 0.8034 1.5882 1.1644 0.7241 2.6262 0.9137 1.9442 0.9128 2.1261 1.8180 1.2664 1.1432 1.1924 1.1798 1.2034 1.0913 1.1851 1.3320 1.6362 1.4179 1.6271 1.5569 1.6743 1.6516 1.3461 1.3714 1.3671 1.3767 1.3783 1.3830 1.4168 14.8682 5.5492 5.5231 5.5457 5.5804 5.6043 5.7871 5.6958 5.9510 5.9721 6.0209 6.0685 6.1038 6.1165 5.9036 6.5551 0.0759 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