Gaussian 09 GINC-KIMIK2029 CBGUSER 000090379 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.01989999999984 0 1 AuxInfo=1/0/N:15,13,14,11,12,7,8,9,6,10,5,1,4,2,3/E:(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28BrOOOCC3CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s3;s5;s2;s3s7;s1s5;s4s6;s6;s10;s11;s12s13;s4;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24606.inp" -scrdir="/scratch/" chk=000090379.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090379 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 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 0 0 0 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 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 R28 R29 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 9 5 7 5 8 10 15 6 9 10 11 8 16 17 18 19 20 21 12 13 22 14 23 14 24 25 26 27 28 1.9413 1.4421 1.4261 1.4416 1.4265 1.3626 1.4261 1.5216 1.5284 1.3958 1.3957 1.5014 1.0954 1.0927 1.0953 1.0927 1.0956 1.0909 1.395 1.395 1.0858 1.3949 1.0866 1.3945 1.0862 1.0862 1.0955 1.094 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 2 2 2 3 3 6 5 5 10 2 2 2 8 8 16 3 3 3 7 7 18 1 1 1 5 5 20 4 4 6 6 6 13 10 10 14 11 11 14 12 12 13 4 4 4 26 26 27 2 3 4 5 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 7 8 15 3 6 9 6 9 9 10 11 11 8 16 17 16 17 17 7 18 19 18 19 19 5 20 21 20 21 21 6 12 12 13 22 22 14 23 23 14 24 24 13 25 25 26 27 28 27 28 28 105.0444 105.3781 117.0164 108.6049 110.8605 107.9088 110.4639 108.5583 110.3651 120.7899 119.3224 119.8877 103.0986 108.1945 110.7758 111.7118 113.4669 109.3506 103.3931 108.0646 110.7601 111.6094 113.4638 109.3141 109.6317 105.1849 107.9627 110.5892 115.8371 107.0635 120.7084 119.2445 120.047 120.0493 122.358 117.5927 120.0022 120.3904 119.6074 120.0101 120.0245 119.9654 120.0037 119.9933 120.003 112.837 108.5727 108.6715 108.7876 109.3683 108.5149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 8 8 8 5 5 5 15 15 10 10 10 2 2 3 3 9 9 2 2 2 3 3 3 6 6 6 5 5 11 11 5 5 10 10 2 2 2 16 16 16 17 17 17 4 4 6 6 6 6 22 22 10 10 23 23 11 11 24 24 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 7 7 7 5 5 5 8 8 8 10 10 15 15 15 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 6 9 8 16 17 2 6 9 7 18 19 6 12 26 27 28 10 11 10 11 10 11 1 20 21 1 20 21 1 20 21 4 12 4 12 13 22 13 22 3 18 19 3 18 19 3 18 19 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25 -14.408 107.1292 -131.9052 31.9383 -86.5049 153.6448 -10.246 -132.0258 106.8364 29.4643 -88.9513 151.3334 -90.0022 89.9939 14.7322 -105.9418 136.2085 59.4911 -120.4946 179.9301 -0.0556 -60.0118 120.0025 177.1831 61.6471 -60.3698 59.6558 -55.8801 -177.897 -61.5427 -177.0787 60.9045 -0.0028 -179.9989 179.9828 -0.0133 179.9928 0.0263 0.007 -179.9595 -38.5543 77.3694 -158.5915 77.4039 -166.6724 -42.6333 -158.4247 -42.5009 81.5381 -179.9788 0.0447 0.0174 -179.9592 -0.0047 -179.9964 179.9634 -0.0284 -0.015 -179.9958 179.9617 -0.0191 0.0087 179.9895 -179.9995 -0.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 168 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 28 28 28 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= 6670 NPrTT= 33492 LenC2= 6391 LenP2D= 21874. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 5.95D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00357 0.00495 0.00922 0.01169 0.01285 0.01696 0.02149 0.02155 0.02158 0.02159 0.02165 0.02168 0.02271 0.03484 0.04440 0.05149 0.05237 0.05652 0.05718 0.05842 0.06165 0.08999 0.10029 0.10431 0.10650 0.11034 0.11128 0.11201 0.12282 0.13763 0.15102 0.15798 0.15936 0.15993 0.16001 0.16017 0.16037 0.16223 0.16549 0.16976 0.19614 0.20087 0.22013 0.22362 0.22586 0.23011 0.24300 0.24641 0.29503 0.30036 0.30425 0.32083 0.33187 0.34119 0.34202 0.34266 0.34295 0.34407 0.34505 0.34520 0.34719 0.35056 0.35223 0.35259 0.35284 0.35421 0.36793 0.39015 0.39488 0.41155 0.42436 0.43831 0.46391 0.46535 0.48397 0.49915 0.52668 RFO step: Lambda=-3.02273070D-07. 1 2 3 0.00184689 0.00000238 0.00000000 0.00000183 0.00000056 0.00000056 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 R28 R29 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 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 3.81817 2.86225 2.80460 2.77769 2.79546 2.67933 2.78896 2.87879 2.90706 2.68609 2.67357 2.90200 2.09109 2.08196 2.09308 2.07986 2.07776 2.07495 2.66942 2.66752 2.06562 2.66705 2.07026 2.67196 2.06957 2.07054 2.08838 2.09231 2.08033 1.86302 1.86870 2.01290 1.84690 1.92520 1.79990 1.90665 1.95099 2.02378 2.10199 2.11159 2.06959 1.79685 1.91891 1.87074 1.94537 1.99453 1.93057 1.78560 1.93099 1.86369 1.95259 2.00068 1.92331 1.96067 1.84352 1.84851 1.93296 1.91709 1.95909 2.08609 2.08844 2.10734 2.11020 2.06370 2.10928 2.09421 2.07767 2.11086 2.09389 2.09162 2.09763 2.09093 2.09197 2.10017 1.91158 1.93989 1.84409 1.92658 1.92544 1.91477 -0.11337 1.94682 -2.16457 0.48194 -1.59276 2.59111 -0.32231 -2.39483 1.62474 0.61555 -1.46695 2.72308 -1.91591 1.28050 1.18775 -0.94570 -3.02166 1.01487 -2.12185 3.03798 -0.09875 -1.02205 2.12441 3.12842 1.07163 -1.10218 1.15194 -0.90485 -3.07866 -1.04899 -3.10578 1.00360 0.08233 -3.11469 -3.06402 0.02215 3.11602 -0.02459 -0.02080 3.12178 -0.66865 1.39862 -2.67854 1.38751 -2.82841 -0.62239 -2.69096 -0.62368 1.58233 3.07608 -0.03378 -0.01001 -3.11987 0.00730 3.13873 -3.13530 -0.00387 -0.00392 -3.12936 3.10533 -0.02011 0.00529 3.13066 -3.12610 -0.00074 0.00000 0.00022 -0.00012 -0.00017 -0.00001 0.00000 -0.00004 0.00002 0.00003 0.00006 0.00001 0.00010 0.00003 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00005 0.00008 -0.00002 0.00003 -0.00003 -0.00001 0.00005 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00005 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00009 0.00048 -0.00030 -0.00055 -0.00013 -0.00003 -0.00010 0.00010 0.00004 -0.00002 -0.00005 0.00012 0.00013 0.00004 0.00012 0.00001 0.00004 0.00001 0.00005 0.00008 0.00003 0.00005 0.00002 0.00004 0.00001 0.00002 0.00005 0.00003 -0.00003 -0.00013 0.00008 0.00021 -0.00002 -0.00027 -0.00002 0.00009 0.00024 -0.00004 0.00000 -0.00009 0.00009 0.00002 0.00021 0.00028 -0.00015 -0.00002 -0.00028 -0.00010 0.00003 0.00022 -0.00014 0.00021 -0.00019 -0.00001 0.00015 0.00010 -0.00002 -0.00003 -0.00018 -0.00038 0.00045 -0.00008 0.00002 -0.00004 0.00002 0.00001 0.00020 -0.00021 -0.00009 0.00004 0.00006 0.00005 -0.00009 0.00004 0.00004 0.00029 -0.00008 -0.00019 -0.00001 -0.00006 0.00020 0.00016 -0.00005 -0.00007 -0.00001 0.00005 -0.00032 -0.00004 -0.00024 0.00027 0.00048 0.00056 -0.00275 -0.00262 -0.00122 -0.00121 -0.00125 0.00005 0.00031 -0.00008 0.00019 0.00030 0.00056 0.00017 0.00000 0.00026 0.00010 -0.00007 0.00020 -0.00021 -0.00038 -0.00011 0.00016 0.00004 -0.00010 -0.00022 -0.00017 -0.00009 0.00010 0.00017 -0.00013 -0.00022 -0.00043 0.00006 -0.00003 -0.00024 -0.00047 -0.00056 -0.00077 0.00002 0.00012 0.00017 0.00027 0.00008 0.00011 0.00000 0.00003 0.00001 0.00003 -0.00008 -0.00006 -0.00014 -0.00016 -0.00016 -0.00018 -0.00008 0.00064 -0.00013 -0.00039 -0.00002 0.00010 0.00011 -0.00005 -0.00001 0.00008 0.00006 0.00017 -0.00003 0.00002 -0.00002 -0.00004 -0.00002 0.00000 -0.00004 -0.00005 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00007 -0.00014 0.00014 -0.00041 0.00011 0.00025 0.00000 0.00016 -0.00009 -0.00007 0.00015 -0.00002 -0.00003 -0.00003 -0.00009 0.00002 -0.00017 0.00008 -0.00017 0.00004 0.00010 0.00009 -0.00006 -0.00009 0.00000 0.00015 -0.00013 0.00013 0.00021 -0.00021 0.00001 0.00003 -0.00007 0.00004 0.00001 -0.00008 0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00018 0.00011 -0.00005 0.00002 0.00008 0.00171 0.00183 0.00166 -0.00111 -0.00115 -0.00115 -0.00169 -0.00183 -0.00212 0.00100 0.00101 0.00096 0.00019 -0.00007 0.00058 0.00075 0.00068 0.00033 -0.00006 0.00030 -0.00009 0.00075 0.00036 -0.00027 -0.00022 -0.00039 0.00001 0.00006 -0.00012 -0.00038 -0.00033 -0.00050 -0.00052 -0.00026 -0.00014 0.00012 0.00033 0.00029 -0.00006 -0.00009 0.00010 0.00012 0.00036 0.00015 0.00017 0.00041 0.00008 0.00010 0.00034 0.00020 0.00010 -0.00007 -0.00017 -0.00005 0.00005 -0.00002 0.00009 -0.00005 0.00002 0.00006 0.00012 0.00011 0.00004 0.00000 -0.00007 0.00001 0.00112 -0.00044 -0.00094 -0.00016 0.00006 0.00001 0.00005 0.00003 0.00006 0.00001 0.00029 0.00010 0.00006 0.00010 -0.00003 0.00003 0.00001 0.00001 0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00012 0.00008 0.00014 -0.00016 -0.00013 -0.00042 0.00020 0.00049 -0.00004 0.00016 -0.00018 0.00003 0.00018 0.00019 0.00026 -0.00018 -0.00011 -0.00026 -0.00027 0.00011 0.00005 -0.00010 0.00032 -0.00010 -0.00007 0.00006 0.00010 0.00013 -0.00016 -0.00005 -0.00017 0.00024 -0.00007 0.00005 -0.00010 0.00006 0.00002 0.00012 -0.00014 -0.00009 0.00002 0.00007 0.00006 -0.00012 0.00006 0.00006 0.00011 0.00004 -0.00023 0.00001 0.00002 0.00191 0.00199 0.00161 -0.00118 -0.00115 -0.00110 -0.00200 -0.00187 -0.00236 0.00127 0.00149 0.00152 -0.00256 -0.00269 -0.00064 -0.00046 -0.00057 0.00038 0.00025 0.00022 0.00010 0.00105 0.00092 -0.00010 -0.00022 -0.00013 0.00010 -0.00001 0.00008 -0.00058 -0.00070 -0.00061 -0.00036 -0.00022 -0.00024 -0.00010 0.00016 0.00020 0.00004 0.00008 -0.00003 -0.00010 -0.00007 0.00021 0.00014 0.00017 -0.00039 -0.00047 -0.00043 0.00022 0.00022 0.00010 0.00009 0.00003 0.00016 -0.00002 0.00012 -0.00003 0.00005 -0.00002 0.00006 -0.00003 -0.00012 -0.00017 -0.00025 3.81819 2.86337 2.80416 2.77675 2.79531 2.67939 2.78897 2.87885 2.90710 2.68615 2.67358 2.90229 2.09119 2.08202 2.09318 2.07983 2.07778 2.07495 2.66943 2.66755 2.06564 2.66708 2.07027 2.67196 2.06957 2.07056 2.08841 2.09232 2.08032 1.86290 1.86878 2.01304 1.84674 1.92507 1.79948 1.90685 1.95148 2.02374 2.10215 2.11140 2.06962 1.79703 1.91910 1.87099 1.94519 1.99441 1.93030 1.78533 1.93110 1.86374 1.95248 2.00100 1.92320 1.96060 1.84357 1.84860 1.93309 1.91692 1.95903 2.08592 2.08868 2.10727 2.11025 2.06360 2.10934 2.09423 2.07779 2.11072 2.09380 2.09164 2.09770 2.09099 2.09185 2.10023 1.91163 1.94000 1.84413 1.92634 1.92545 1.91480 -0.11146 1.94881 -2.16296 0.48076 -1.59391 2.59001 -0.32431 -2.39670 1.62238 0.61682 -1.46547 2.72460 -1.91847 1.27781 1.18711 -0.94616 -3.02223 1.01525 -2.12160 3.03820 -0.09864 -1.02101 2.12533 3.12832 1.07142 -1.10230 1.15204 -0.90486 -3.07858 -1.04957 -3.10648 1.00299 0.08197 -3.11491 -3.06426 0.02205 3.11618 -0.02439 -0.02076 3.12186 -0.66868 1.39852 -2.67861 1.38772 -2.82827 -0.62222 -2.69135 -0.62415 1.58190 3.07631 -0.03356 -0.00991 -3.11977 0.00733 3.13889 -3.13532 -0.00375 -0.00395 -3.12930 3.10530 -0.02005 0.00526 3.13054 -3.12627 -0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000032 0.009204 0.001847 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.337466e-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 R27 R28 R29 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 9 5 7 5 8 10 15 6 9 10 11 8 16 17 18 19 20 21 12 13 22 14 23 14 24 25 26 27 28 2.0205 1.5146 1.4841 1.4699 1.4793 1.4178 1.4759 1.5234 1.5384 1.4214 1.4148 1.5357 1.1066 1.1017 1.1076 1.1006 1.0995 1.098 1.4126 1.4116 1.0931 1.4113 1.0955 1.4139 1.0952 1.0957 1.1051 1.1072 1.1009 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 2 2 2 3 3 6 5 5 10 2 2 2 8 8 16 3 3 3 7 7 18 1 1 1 5 5 20 4 4 6 6 6 13 10 10 14 11 11 14 12 12 13 4 4 4 26 26 27 2 3 4 5 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 7 8 15 3 6 9 6 9 9 10 11 11 8 16 17 16 17 17 7 18 19 18 19 19 5 20 21 20 21 21 6 12 12 13 22 22 14 23 23 14 24 24 13 25 25 26 27 28 27 28 28 106.7433 107.0689 115.3305 105.8198 110.3058 103.1269 109.2428 111.7835 115.9543 120.4354 120.985 118.579 102.9521 109.9456 107.1853 111.4613 114.278 110.6133 102.3072 110.6378 106.7818 111.8749 114.6306 110.1973 112.3381 105.6256 105.9115 110.7504 109.8409 112.2474 119.524 119.6585 120.7417 120.9054 118.2416 120.853 119.9892 119.0417 120.9436 119.9711 119.8408 120.1855 119.8015 119.8609 120.3311 109.5254 111.1474 105.6585 110.3846 110.3193 109.7084 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 5 8 8 8 5 5 5 15 15 10 10 10 2 2 3 3 9 9 2 2 2 3 3 3 6 6 6 5 5 11 11 5 5 10 10 2 2 2 16 16 16 17 17 17 4 4 6 6 6 6 22 22 10 10 23 23 11 11 24 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 7 7 7 5 5 5 8 8 8 10 10 15 15 15 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 6 9 8 16 17 2 6 9 7 18 19 6 12 26 27 28 10 11 10 11 10 11 1 20 21 1 20 21 1 20 21 4 12 4 12 13 22 13 22 3 18 19 3 18 19 3 18 19 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 -6.4955 111.5446 -124.0206 27.6129 -91.2583 148.4596 -18.4667 -137.2139 93.0909 35.2683 -84.0502 156.0212 -109.7736 73.3673 68.053 -54.1846 -173.1282 58.1478 -121.5733 174.0633 -5.6577 -58.5594 121.7196 179.2453 61.4001 -63.1501 66.0011 -51.8441 -176.3943 -60.1026 -177.9478 57.502 4.7172 -178.4585 -175.5552 1.2691 178.5346 -1.409 -1.1915 178.8648 -38.3107 80.1352 -153.4692 79.4983 -162.0558 -35.6602 -154.1805 -35.7345 90.661 176.2465 -1.9353 -0.5735 -178.7553 0.4184 179.8361 -179.6394 -0.2217 -0.2244 -179.299 177.9222 -1.1524 0.3032 179.3734 -179.1125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.01989999999984 AuxInfo=1/0/N:15,13,14,11,12,7,8,9,6,10,5,1,4,2,3/E:(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28BrOOOCC3CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s3;s5;s2;s3s7;s1s5;s4s6;s6;s10;s11;s12s13;s4;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.138072 0.000000 3.106874 2.341836 0.000000 4.150034 2.947456 4.290528 0.000000 2.845750 1.442053 1.441597 2.873724 0.000000 3.199542 2.440772 2.434572 2.397369 1.521572 0.000000 4.960608 1.426065 2.298064 4.284093 2.276128 3.257787 0.000000 4.321650 2.293079 1.426477 4.983921 2.281163 3.475682 1.501368 0.000000 1.941320 2.402260 2.411754 2.974683 1.528359 2.503921 3.448976 3.234883 0.000000 3.847356 3.028742 3.742870 1.362561 2.537295 1.395825 4.127114 4.653924 3.071628 0.000000 3.695199 3.514475 2.712382 3.666050 2.518561 1.395696 3.898009 3.846252 3.573285 2.416158 0.000000 4.772133 4.332565 4.848388 2.379010 3.818178 2.417476 5.293266 5.825049 4.368666 1.394975 2.789782 0.000000 4.650445 4.684940 4.105605 4.152253 3.805768 2.417408 5.116636 5.202579 4.734830 2.789774 1.394995 2.415769 0.000000 5.117192 5.015743 4.992912 3.654076 4.312859 2.791370 5.708795 6.052544 5.057343 2.416119 2.415939 1.394888 1.394549 0.000000 5.338426 2.902341 4.838720 1.426139 3.469981 3.235781 4.099942 5.164141 3.826303 2.378197 4.468783 3.215833 4.965197 4.454226 0.000000 5.487634 2.051613 2.711029 4.449446 2.726824 3.219554 1.095412 2.161215 4.135010 4.063217 3.592983 5.018732 4.646229 5.265431 4.197172 0.000000 5.802738 2.081611 3.264369 4.916107 3.212495 4.262228 1.092694 2.180521 4.152600 4.979868 4.976602 6.165351 6.162669 6.678254 4.478314 1.785251 0.000000 4.327943 2.703934 2.050236 5.376770 2.753005 4.167937 2.159857 1.095290 3.209520 5.258038 4.698707 6.527058 6.085581 6.877078 5.565179 3.070095 2.451851 0.000000 5.076929 3.260659 2.081746 5.914818 3.207932 4.173410 2.180453 1.092653 4.238598 5.432683 4.219750 6.479125 5.502087 6.508176 6.067122 2.454143 2.708855 1.784715 0.000000 2.466455 2.674693 2.641171 3.860524 2.171184 3.460942 3.481788 3.083043 1.095634 4.100020 4.457409 5.432491 5.707038 6.114840 4.488296 4.373883 3.975832 2.690953 4.094729 0.000000 2.502992 2.739265 3.402627 2.360025 2.231397 2.838003 4.031224 4.130304 1.090881 2.881131 4.089026 4.147542 5.061663 5.085451 3.255559 4.679912 4.622991 4.093550 5.176294 1.758368 0.000000 3.812194 3.789762 2.342962 4.570382 2.752579 2.179209 3.834818 3.440946 3.850281 3.415707 1.085763 3.874849 2.127909 3.382950 5.309119 3.542630 4.918743 4.321343 3.585239 4.551423 4.590460 0.000000 5.528924 5.053155 5.834624 2.622430 4.694225 3.404676 6.105408 6.756075 5.079989 2.158763 3.876355 1.086592 3.397765 2.150359 3.293777 5.849746 6.888155 7.407436 7.459718 6.127186 4.653478 4.961292 0.000000 5.338294 5.579920 4.709419 5.238430 4.672203 3.401762 5.827088 5.778177 5.629132 3.875961 2.154567 3.399870 1.086187 2.153538 6.021579 5.270424 6.879241 6.701127 5.897794 6.551405 6.047827 2.441494 4.293346 0.000000 6.049964 6.069676 6.044426 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4.236352 3.858156 2.458809 5.331402 5.379478 4.900887 2.820138 1.411590 2.444316 0.000000 5.450683 5.080560 5.049337 3.737418 4.367848 2.844647 5.900564 6.218159 5.237419 2.445468 2.446627 1.411340 1.413942 0.000000 5.556160 3.253433 5.163756 1.475855 3.782647 3.462163 4.542636 5.584079 4.080521 2.445189 4.681776 3.146717 5.087245 4.456351 0.000000 5.811778 2.132500 2.774116 4.684451 2.921051 3.484922 1.106557 2.196866 4.231729 4.306726 3.922676 5.284113 4.975500 5.570501 4.693058 0.000000 5.874284 2.093483 3.319490 4.968505 3.295186 4.387538 1.101728 2.227865 4.043782 5.072465 5.190534 6.287653 6.383365 6.859738 4.874156 1.815676 0.000000 4.393794 2.800362 2.137783 5.449561 2.835855 4.259213 2.202854 1.107612 3.152023 5.355837 4.842253 6.650129 6.242128 7.027671 5.990626 3.109457 2.481063 0.000000 5.263747 3.331260 2.083230 6.014220 3.279763 4.266230 2.231247 1.100615 4.230555 5.532894 4.374467 6.606733 5.669163 6.665410 6.493501 2.478621 2.832369 1.811057 0.000000 2.547161 2.634852 2.702547 3.903081 2.184940 3.532747 3.382555 2.983833 1.099502 4.204257 4.564795 5.575123 5.851237 6.276369 4.774029 4.348577 3.754472 2.548872 4.003723 0.000000 2.550383 2.636562 3.431927 2.287281 2.172275 2.840344 3.966241 4.088868 1.098015 2.904937 4.132626 4.218372 5.142333 5.179032 3.350158 4.701938 4.441831 4.038576 5.140287 1.824473 0.000000 4.053759 3.850796 2.315191 4.606301 2.738006 2.158709 4.021918 3.576157 3.900859 3.422191 1.093081 3.913516 2.184035 3.442978 5.547265 3.842748 5.121716 4.420151 3.720702 4.579562 4.574634 0.000000 5.745157 5.067885 5.879843 2.660443 4.723054 3.447290 6.238155 6.875377 5.212188 2.167518 3.915618 1.095536 3.443961 2.186812 3.078389 6.094995 6.978306 7.512781 7.578616 6.252472 4.704002 5.008395 0.000000 5.700032 5.679055 4.759265 5.331084 4.731397 3.447019 6.058209 5.969328 5.798965 3.915239 2.174962 3.438344 1.095167 2.180780 6.158726 5.611518 7.133480 6.870055 6.082718 6.699537 6.137522 2.517139 4.353734 0.000000 6.398510 6.139228 6.111343 4.618826 5.463522 3.940311 6.934334 7.276801 6.300631 3.437447 3.441558 2.175379 2.182765 1.095682 5.215983 6.531833 7.881539 8.108993 7.673424 7.352396 6.191720 4.353576 2.520289 2.517908 0.000000 5.746699 2.581961 4.722191 2.118887 3.484589 3.412740 3.682044 4.899313 4.030507 2.782236 4.606250 3.648790 5.179199 4.781259 1.105122 3.782945 3.921923 5.351795 5.762044 4.570265 3.512337 5.336782 3.811076 6.210280 5.613233 0.000000 6.311887 4.112649 5.872792 2.140815 4.552226 3.907605 5.292242 6.371742 5.004096 2.705498 4.915015 2.883190 5.019361 4.153384 1.107202 5.243155 5.680017 6.893687 7.196970 5.780542 4.307916 5.876015 2.541209 6.039658 4.725752 1.816479 0.000000 5.876477 3.836560 5.854975 2.065690 4.435224 4.334413 5.156959 6.183222 4.395976 3.335518 5.632026 4.047888 6.084972 5.417238 1.100862 5.462280 5.317389 6.422173 7.163527 4.962741 3.493301 6.467017 3.823233 7.169402 6.141641 1.810557 1.805515 0.000000 0.5031101 0.3868306 0.3224810 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= 176 176 176 176 176 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6670 NPrTT= 33492 LenC2= 6356 LenP2D= 21612. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 6.22D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 175 175 175 175 176 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -664.907130860492 -664.973376222970 -0.066245362478 -665.107562982454 -0.134186759484 -665.114231411341 -0.006668428887 -665.119222728984 -0.004991317643 -665.119807306356 -0.000584577372 -665.119823160098 -0.000015853741 -665.119826755199 -0.000003595101 -665.119826885847 -0.000000130648 -665.119826907007 -0.000000021161 -665.119826908514 -0.000000001506 -665.119826908761 -0.000000000248 -665.119826908746 0.000000000015 -665.119826908728 0.000000000018 -665.119826909 14 6.542608306905e+02 -3.624210598365e+03 1.267102813591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020885. IVT= 114717 IEndB= 114717 NGot= 939524096 MDV= 815322999 LenX= 815322999 LenY= 815291229 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.83602472e-01 6.48398644e-01 -1.64792213e+00 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 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007487656 -0.017778540 0.019130786 -0.000381337 0.026615932 0.012150730 0.012858833 -0.019826674 -0.000777737 -0.008313672 0.011381327 0.029524505 0.033906943 -0.001261207 0.032635582 -0.021128069 -0.010975565 -0.008363452 -0.009845250 0.004804693 -0.029452517 -0.028356724 -0.005526613 -0.007460701 -0.019307944 0.014752006 0.002552483 0.012007815 -0.012768757 -0.007502249 0.003176705 -0.010325719 -0.004663463 0.011187420 0.002935398 0.000074916 0.003992140 -0.008942861 -0.004557201 0.010906781 -0.002060090 -0.001084619 0.000250940 0.021261559 -0.010932933 0.001641368 -0.004541763 -0.009827738 -0.002454255 0.006218677 0.000279800 -0.010555151 0.004055795 0.001479306 0.000125458 -0.006392040 -0.002145783 -0.006107686 -0.000144667 -0.002870474 0.009112298 0.002341240 -0.005035534 -0.008487800 0.000839616 0.002307714 0.001689382 0.006063518 0.002453986 0.001520180 -0.005768335 -0.002251801 0.006628213 -0.000887818 -0.000807883 -0.002826396 -0.003066224 -0.004039642 0.007069391 0.007213216 -0.001414033 -0.005797240 0.001783898 0.000597954 0.033906943 0.011383099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.144290405646 -665.144388343182 -0.000097937536 -665.144385943439 0.000002399743 -665.144389631852 -0.000003688413 -665.144389656144 -0.000000024293 -665.144389698956 -0.000000042811 -665.144389700080 -0.000000001125 -665.144389700161 -0.000000000080 -665.144389700181 -0.000000000021 -665.144389700184 -0.000000000002 -665.144389700 10 6.530934251141e+02 -3.570807460416e+03 1.241260123171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020885. IVT= 114717 IEndB= 114717 NGot= 939524096 MDV= 815322999 LenX= 815322999 LenY= 815291229 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785781 -18.784288 -18.776569 -10.023024 -9.965932 -9.963740 -9.962074 -9.941030 -9.939810 -9.918448 -9.910721 -9.907497 -9.905292 -9.904849 -0.997292 -0.951509 -0.908837 -0.781416 -0.751069 -0.715248 -0.679860 -0.677107 -0.634270 -0.622881 -0.585105 -0.568645 -0.537539 -0.516364 -0.478595 -0.467072 -0.449527 -0.432237 -0.426199 -0.410472 -0.404694 -0.398700 -0.397870 -0.387762 -0.376904 -0.373372 -0.363338 -0.338565 -0.331309 -0.321779 -0.319662 -0.305896 -0.289454 -0.288225 -0.238880 -0.236854 -0.232180 -0.230412 -0.222621 -0.217905 -0.205568 -0.050103 -0.039921 -0.036919 0.029100 0.043911 0.044615 0.057737 0.061286 0.073721 0.084710 0.093493 0.101183 0.108300 0.111286 0.126774 0.132968 0.138991 0.144500 0.148376 0.155696 0.161448 0.164940 0.169340 0.176913 0.182639 0.190513 0.199899 0.207564 0.216767 0.225453 0.244517 0.252686 0.256187 0.263431 0.281268 0.287704 0.292430 0.299942 0.303122 0.308652 0.316936 0.327528 0.337048 0.353334 0.356345 0.365024 0.373295 0.376836 0.393608 0.399517 0.403001 0.410221 0.418383 0.429108 0.439454 0.446248 0.455743 0.457190 0.488332 0.496755 0.505353 0.521318 0.532256 0.546194 0.569542 0.594822 0.615592 0.617382 0.638535 0.671707 0.707526 0.735081 0.767609 0.817219 0.829966 0.854863 0.857146 0.880849 0.899644 0.908684 0.922526 0.933655 0.956819 0.987435 0.991751 1.009435 1.024602 1.034601 1.063266 1.078323 1.086071 1.103065 1.127521 1.143247 1.157762 1.166060 1.176103 1.206673 1.219755 1.235797 1.242983 1.313443 1.342856 1.479784 1.695856 1.761609 1.824195 6.437559 22.297729 22.460725 22.517428 22.536248 22.568683 22.582172 22.591251 22.619365 22.676696 22.690514 22.782948 41.529627 41.568340 41.571682 29.116698 29.117231 29.117297 15.960738 15.958235 15.958396 15.955624 15.956106 15.958558 15.953010 15.955961 15.954186 15.954430 15.955710 2.241837 2.510474 2.776140 1.541401 1.182930 1.137946 1.700441 1.657044 1.475473 1.628109 1.644874 1.510916 1.574409 1.686841 1.259767 1.328649 1.491491 1.405739 1.366762 1.316095 1.438137 1.226797 1.330931 1.279432 1.243828 1.322922 1.323788 1.190350 1.259929 1.605118 1.242829 1.664472 2.395416 1.774618 1.596595 1.664060 1.261792 1.796805 1.119868 1.689877 1.809629 1.557135 1.458560 1.490652 2.027775 1.526579 0.976875 1.277303 0.614775 1.058542 1.890843 1.206355 1.068751 1.364812 1.235177 2.102339 1.331536 1.250856 1.275716 1.331089 1.638513 1.229824 1.425318 1.488470 1.500946 1.587026 1.426287 1.398229 1.332866 1.471131 1.340498 1.155176 1.470026 1.608001 1.343444 1.460815 1.636557 1.645509 1.422049 1.804799 2.154265 2.197534 1.609544 1.704771 1.753431 1.862373 1.667348 2.013326 1.500960 1.985711 1.783388 1.887474 1.803715 1.756192 1.710563 1.806013 1.665366 1.887770 1.706688 1.927960 1.449289 1.735308 1.975899 1.854390 1.627149 1.857198 1.954953 2.986142 2.432642 2.102204 1.888973 2.767853 2.514390 2.577188 2.692489 2.628040 2.959814 2.626493 2.950127 2.925436 2.853139 2.905450 2.911409 2.888426 2.884083 2.847076 2.884486 2.930020 2.946448 2.741655 2.688382 2.790403 2.824077 2.804191 2.679423 2.721500 2.680698 2.745822 2.735571 2.739321 2.815740 3.254976 2.969982 2.881421 2.930647 5.242820 5.445721 5.435714 3.081667 57.405176 57.407150 57.401841 57.402202 57.380030 57.404788 57.397389 57.394107 57.396811 57.397402 57.383507 105.843171 105.844293 105.841176 6.530934251141D+02 PT3155.500S 2017-06-16T20:51:43.000+02:00 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 27 28 Br O O O C C C C C C C C C C C H H H H H H H H H H H H H 0.038517 -0.243387 -0.240852 -0.302618 0.208971 0.269667 -0.340774 -0.343208 -0.810167 0.243455 -0.345781 -0.377588 -0.243266 -0.211940 -0.514757 0.219548 0.238249 0.216546 0.241499 0.286696 0.343303 0.279845 0.249707 0.232700 0.232292 0.221238 0.215766 0.236339 0.00000 -9.96374 -9.96207 -9.94103 -9.93981 -9.91845 -9.91072 -9.90750 -9.90529 -9.90485 -0.99729 -0.95151 -0.90884 -0.78142 -0.75107 -0.71525 -0.67986 -0.67711 -0.63427 -0.62288 -0.58510 -0.56864 -0.53754 -0.51636 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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|28 H 1S|2S 1.21302 0.76727 1.33797 1.15346 1.16294 0.52781 0.36801 0.39580 0.03044 0.02718 0.02737 1.13249 0.85922 0.95108 0.93474 1.19241 1.09678 1.08993 0.38204 0.35378 0.28130 1.13243 0.85927 0.94729 0.93283 1.05027 1.10092 1.25031 0.24792 0.34415 0.40779 1.13230 0.85945 0.93640 0.92217 1.34334 0.95779 1.13292 0.47501 0.16645 0.39528 1.17467 0.81366 0.75898 0.53963 0.88141 0.68669 0.85278 0.01574 0.05942 0.00743 1.17434 0.81384 0.75254 0.42521 0.87747 0.91524 0.81520 -0.18136 -0.08539 0.19527 1.17443 0.81419 0.75032 0.60278 0.85189 0.89015 0.84524 0.14650 0.12644 0.10788 1.17442 0.81416 0.75093 0.60798 0.80580 0.89624 0.88596 0.09452 0.13727 0.15931 1.17446 0.81398 0.72832 0.85064 0.95262 0.84844 0.79196 0.27576 0.19828 0.09582 1.17445 0.81381 0.76863 0.36667 0.93624 0.79498 0.79603 -0.03119 0.00306 0.15221 1.17439 0.81399 0.75435 0.56176 0.93608 0.91248 0.76164 0.05964 0.15836 0.21893 1.17436 0.81405 0.75130 0.53377 0.91204 0.91538 0.79786 0.08874 0.12697 0.23735 1.17439 0.81416 0.75287 0.52874 0.91038 0.91602 0.78431 -0.01239 0.13076 0.23743 1.17443 0.81414 0.75647 0.53025 0.93805 0.89261 0.77003 0.13130 -0.00654 0.21542 1.17439 0.81428 0.74850 0.69120 0.96965 0.77827 0.87463 0.19042 0.11306 0.16497 0.51376 0.26619 0.51309 0.25576 0.51433 0.27068 0.51320 0.24531 0.51065 0.21359 0.50133 0.15991 0.51134 0.21064 0.51262 0.24564 0.51569 0.25546 0.51567 0.25610 0.50971 0.24232 0.51382 0.27304 0.51421 0.25664 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 28 Br O O O C C C C C C C C C C C H H H H H H H H H H H H H -0.011268 -0.273758 -0.273168 -0.321117 0.209592 0.297643 -0.309813 -0.326586 -0.730285 0.225121 -0.351629 -0.351823 -0.236681 -0.216149 -0.519371 0.220050 0.231151 0.214988 0.241489 0.275761 0.338764 0.278016 0.241737 0.228850 0.228227 0.247971 0.213134 0.229152 0.00000 -4.56623856e-01 7.25784446e-01 -1.69219648e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1606 1.8448 -4.3011 4.8218 -80.5173 -92.8732 -103.1803 -0.8800 4.3514 3.3801 11.6730 -0.6829 -10.9901 -0.8800 4.3514 3.3801 24.1306 43.5171 -104.3661 30.5381 10.5789 -51.4677 1.5172 11.1421 -36.9707 -4.9200 -1860.3958 -1075.5913 -1346.2075 -64.6093 115.1502 -58.6602 97.4066 142.3451 76.6278 -533.8285 -567.2600 -402.9268 54.2279 25.2299 -36.9272 0 -665.1443897 4.326E-9 7.102E-5 8.6785605,-0.5077225,-8.170838,-0.6542266,3.2351555,2.513034 C01 [X(C11H13Br1O3)] -0.4566239 0.7257844 -1.6921965 @ -0.000001153 0.000000824 0.000002791 -0.000146268 0.000129504 -0.000203416 0.000119143 0.000193528 -0.000056046 0.000030559 0.000021359 -0.000077783 -0.000028165 -0.000402760 0.000112932 -0.000022469 -0.000021244 -0.000012522 0.000132424 0.000149188 0.000118752 -0.000031106 -0.000131985 0.000031742 -0.000026050 0.000034613 0.000037231 0.000014532 0.000044704 0.000037798 0.000010036 -0.000010186 0.000005460 0.000002925 -0.000004773 0.000000904 0.000027841 -0.000013611 0.000004946 -0.000019963 -0.000025409 -0.000011810 -0.000001821 -0.000015896 0.000114075 -0.000010584 -0.000008939 -0.000039431 -0.000015216 0.000005113 -0.000013783 -0.000029892 0.000027740 0.000006418 -0.000006991 -0.000009081 0.000025691 -0.000002392 0.000010961 -0.000001120 0.000019230 0.000014694 -0.000023256 -0.000027327 0.000007936 0.000002966 0.000005502 0.000002197 0.000003404 -0.000008949 -0.000005713 -0.000006695 0.000009854 0.000003535 0.000008169 0.000008816 0.000004569 -0.000030014 0.000007691 -0.000007563 -0.000023588 -0.000010206 0.000006693 -0.000013814 260.01989999999984 AuxInfo=1/0/N:15,13,14,11,12,7,8,9,6,10,5,1,4,2,3/E:(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28BrOOOCC3CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s3;s5;s2;s3s7;s1s5;s4s6;s6;s10;s11;s12s13;s4;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000090379 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.01989999999984 0 1 AuxInfo=1/0/N:15,13,14,11,12,7,8,9,6,10,5,1,4,2,3/E:(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28BrOOOCC3CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s3;s5;s2;s3s7;s1s5;s4s6;s6;s10;s11;s12s13;s4;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21275.inp" -scrdir="/scratch/" chk=000090379-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 000090379 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 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 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 0 0 0 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 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| 0.000407 0.000083 0.026614 0.007152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.675691e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.3095656161 177 407 177 55 55 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 28 28 28 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 0 260.01989999999984 AuxInfo=1/0/N:15,13,14,11,12,7,8,9,6,10,5,1,4,2,3/E:(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28BrOOOCC3CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s3;s5;s2;s3s7;s1s5;s4s6;s6;s10;s11;s12s13;s4;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.266765 0.000000 3.378351 2.380875 0.000000 4.189242 2.976649 4.338763 0.000000 2.968434 1.514635 1.469892 2.894809 0.000000 3.414040 2.493253 2.440752 2.452953 1.523391 0.000000 5.152294 1.484129 2.348414 4.408380 2.406646 3.414309 0.000000 4.494404 2.362752 1.479296 5.077551 2.371785 3.583772 1.535672 0.000000 2.020490 2.391443 2.491060 3.006729 1.538351 2.595870 3.449363 3.222387 0.000000 4.041398 3.057785 3.775242 1.417840 2.556357 1.421418 4.263520 4.762119 3.186516 0.000000 3.993526 3.606520 2.744752 3.734268 2.557635 1.414792 4.113950 4.015149 3.701918 2.438458 0.000000 5.036241 4.369781 4.897306 2.447003 3.858211 2.463453 5.448115 5.959632 4.524615 1.412597 2.820559 0.000000 4.996070 4.770415 4.152257 4.236352 3.858156 2.458808 5.331401 5.379478 4.900886 2.820139 1.411590 2.444316 0.000000 5.450683 5.080560 5.049338 3.737418 4.367848 2.844647 5.900564 6.218159 5.237419 2.445468 2.446626 1.411341 1.413942 0.000000 5.556159 3.253433 5.163756 1.475854 3.782646 3.462163 4.542636 5.584079 4.080520 2.445189 4.681776 3.146717 5.087245 4.456350 0.000000 5.811778 2.132500 2.774117 4.684451 2.921051 3.484923 1.106557 2.196866 4.231729 4.306725 3.922677 5.284114 4.975500 5.570502 4.693058 0.000000 5.874284 2.093483 3.319490 4.968505 3.295186 4.387538 1.101728 2.227865 4.043782 5.072464 5.190534 6.287653 6.383365 6.859738 4.874156 1.815676 0.000000 4.393794 2.800361 2.137783 5.449561 2.835854 4.259212 2.202853 1.107612 3.152023 5.355836 4.842252 6.650129 6.242127 7.027670 5.990625 3.109457 2.481063 0.000000 5.263746 3.331259 2.083230 6.014220 3.279763 4.266230 2.231247 1.100615 4.230554 5.532894 4.374467 6.606733 5.669163 6.665410 6.493500 2.478621 2.832369 1.811056 0.000000 2.547161 2.634852 2.702547 3.903081 2.184940 3.532747 3.382555 2.983834 1.099502 4.204256 4.564795 5.575123 5.851237 6.276369 4.774028 4.348577 3.754472 2.548872 4.003724 0.000000 2.550382 2.636563 3.431927 2.287282 2.172275 2.840345 3.966241 4.088868 1.098015 2.904937 4.132626 4.218372 5.142333 5.179033 3.350158 4.701938 4.441832 4.038576 5.140287 1.824472 0.000000 4.053759 3.850796 2.315192 4.606301 2.738006 2.158708 4.021919 3.576157 3.900859 3.422190 1.093081 3.913515 2.184035 3.442977 5.547265 3.842748 5.121716 4.420151 3.720702 4.579563 4.574634 0.000000 5.745156 5.067885 5.879843 2.660442 4.723053 3.447290 6.238155 6.875377 5.212187 2.167517 3.915617 1.095535 3.443960 2.186813 3.078388 6.094995 6.978305 7.512780 7.578615 6.252471 4.704001 5.008394 0.000000 5.700032 5.679055 4.759266 5.331083 4.731398 3.447018 6.058209 5.969329 5.798965 3.915239 2.174962 3.438343 1.095167 2.180779 6.158725 5.611519 7.133480 6.870055 6.082719 6.699537 6.137522 2.517139 4.353733 0.000000 6.398510 6.139229 6.111344 4.618826 5.463523 3.940311 6.934334 7.276801 6.300631 3.437447 3.441558 2.175380 2.182765 1.095683 5.215983 6.531834 7.881540 8.108993 7.673424 7.352396 6.191721 4.353576 2.520289 2.517908 0.000000 5.746698 2.581961 4.722191 2.118886 3.484589 3.412740 3.682044 4.899313 4.030507 2.782236 4.606250 3.648789 5.179199 4.781258 1.105122 3.782945 3.921923 5.351794 5.762044 4.570264 3.512337 5.336782 3.811076 6.210280 5.613234 0.000000 6.311886 4.112649 5.872792 2.140814 4.552226 3.907604 5.292242 6.371742 5.004095 2.705498 4.915014 2.883190 5.019361 4.153384 1.107202 5.243155 5.680017 6.893686 7.196969 5.780541 4.307916 5.876015 2.541209 6.039658 4.725752 1.816479 0.000000 5.876476 3.836560 5.854975 2.065690 4.435224 4.334413 5.156959 6.183222 4.395975 3.335518 5.632026 4.047888 6.084972 5.417238 1.100862 5.462279 5.317389 6.422172 7.163526 4.962740 3.493300 6.467017 3.823234 7.169402 6.141642 1.810557 1.805515 0.000000 C11H13BrO3 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 0 260.01989999999984 AuxInfo=1/0/N:15,13,14,11,12,7,8,9,6,10,5,1,4,2,3/E:(6,7)(14,15)/CRV:2.3,3.3,4.3,5.3,9.3,10.3/rA:28BrOOOCC3CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;s2s3;s5;s2;s3s7;s1s5;s4s6;s6;s10;s11;s12s13;s4;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5031102 0.3868306 0.3224810 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= 6670 NPrTT= 33492 LenC2= 6356 LenP2D= 21612. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 6.22D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 176 176 176 176 176 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -664.951137655798 -665.000160692208 -0.049023036410 -665.125717445349 -0.125556753141 -665.138149555458 -0.012432110109 -665.143660514460 -0.005510959002 -665.144313087369 -0.000652572909 -665.144337568359 -0.000024480991 -665.144343969897 -0.000006401538 -665.144344352356 -0.000000382460 -665.144344378054 -0.000000025698 -665.144344383754 -0.000000005700 -665.144344384060 -0.000000000306 -665.144344384169 -0.000000000109 -665.144344384177 -0.000000000008 -665.144344384 14 6.530938398224e+02 -3.570808472447e+03 1.241260722624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=127021177. IVT= 115009 IEndB= 115009 NGot= 939524096 MDV= 815322707 LenX= 815322707 LenY= 815290937 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523635 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=126914639. 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 85 vectors produced by pass 0 Test12= 7.71D-15 1.15D-09 XBig12= 2.18D+02 4.96D+00. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.71D-15 1.15D-09 XBig12= 6.15D+01 1.14D+00. 84 vectors produced by pass 2 Test12= 7.71D-15 1.15D-09 XBig12= 2.29D-01 4.48D-02. 84 vectors produced by pass 3 Test12= 7.71D-15 1.15D-09 XBig12= 8.90D-05 1.09D-03. 56 vectors produced by pass 4 Test12= 7.71D-15 1.15D-09 XBig12= 1.27D-08 1.06D-05. 3 vectors produced by pass 5 Test12= 7.71D-15 1.15D-09 XBig12= 1.31D-12 9.74D-08. 2 vectors produced by pass 6 Test12= 7.71D-15 1.15D-09 XBig12= 6.83D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 398 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.850 -15.257 136.722 2.758 12.758 136.942 232.243 -30.379 224.626 12.218 34.997 264.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1675.400S 2017-06-16T20:58:48.000+02:00 -18.78578 -18.78429 -18.77655 -10.02302 -9.96594 -9.96375 -9.96206 -9.94102 -9.93980 -9.91843 -9.91071 -9.90748 -9.90528 -9.90484 -0.99729 -0.95150 -0.90884 -0.78141 -0.75106 -0.71524 -0.67985 -0.67710 -0.63427 -0.62287 -0.58511 -0.56864 -0.53753 -0.51636 -0.47860 -0.46707 -0.44953 -0.43223 -0.42620 -0.41047 -0.40469 -0.39870 -0.39787 -0.38776 -0.37690 -0.37337 -0.36334 -0.33856 -0.33130 -0.32178 -0.31965 -0.30589 -0.28945 -0.28822 -0.23887 -0.23685 -0.23217 -0.23041 -0.22260 -0.21790 -0.20556 -0.05009 -0.03991 -0.03691 0.02910 0.04391 0.04460 0.05772 0.06128 0.07373 0.08472 0.09350 0.10119 0.10831 0.11129 0.12678 0.13298 0.13900 0.14450 0.14838 0.15571 0.16148 0.16495 0.16934 0.17693 0.18264 0.19052 0.19991 0.20758 0.21680 0.22551 0.24455 0.25270 0.25620 0.26347 0.28129 0.28773 0.29248 0.30006 0.30320 0.30867 0.31695 0.32759 0.33706 0.35335 0.35639 0.36504 0.37331 0.37684 0.39364 0.39950 0.40307 0.41030 0.41839 0.42913 0.43945 0.44623 0.45577 0.45717 0.48828 0.49673 0.50536 0.52138 0.53229 0.54620 0.56954 0.59484 0.61559 0.61740 0.63856 0.67161 0.70753 0.73507 0.76763 0.81723 0.82997 0.85487 0.85718 0.88085 0.89966 0.90871 0.92253 0.93367 0.95683 0.98747 0.99175 1.00946 1.02465 1.03460 1.06328 1.07834 1.08609 1.10308 1.12755 1.14327 1.15777 1.16605 1.17618 1.20670 1.21975 1.23582 1.24299 1.31348 1.34287 1.47981 1.69587 1.76161 1.82420 6.43764 22.29774 22.46072 22.51744 22.53626 22.56867 22.58219 22.59126 22.61937 22.67672 22.69053 22.78296 41.52963 41.56834 41.57170 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 28 Br O O O C C C C C C C C C C C H H H H H H H H H H H H H -0.011364 -0.273851 -0.273227 -0.321110 0.209840 0.297684 -0.309731 -0.326676 -0.730093 0.225126 -0.351759 -0.351816 -0.236727 -0.216143 -0.519366 0.220052 0.231169 0.215039 0.241477 0.275739 0.338710 0.278003 0.241726 0.228860 0.228201 0.247960 0.213124 0.229151 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 O O O C C C C C C C C C C C -0.011364 -0.273851 -0.273227 -0.321110 0.209840 0.297684 0.141490 0.129840 -0.115644 0.225126 -0.073756 -0.110090 -0.007866 0.012058 0.170869 0.00000 6.64580101e-01 1.77194868e+00 -1.34295515e-01 1.40850223e+02 -1.52572721e+01 1.36721886e+02 2.75825581e+00 1.27579001e+01 1.36941841e+02 -12.4129 -6.6423 -0.0007 -0.0006 0.0004 5.7568 33.3536 45.3923 50.9219 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 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|A|A|A 32.3795 45.3529 50.7925 83.6259 102.2244 120.7581 142.5646 168.0796 178.8489 227.3843 263.4370 265.6042 311.1869 337.2823 356.6301 462.3258 478.1241 503.1902 570.1868 581.7581 609.7192 625.8594 645.0486 696.4899 747.3290 762.3416 777.7803 815.0857 849.6903 870.9087 884.9944 916.1883 953.6647 961.1284 968.1392 978.8639 990.5527 1011.2233 1037.2793 1085.8051 1097.9082 1108.8341 1110.2714 1150.4485 1155.5694 1162.3240 1170.8863 1196.5349 1199.4232 1231.7781 1257.1815 1289.3458 1319.7676 1327.9599 1375.1848 1419.6424 1422.1047 1441.2970 1456.9354 1467.3336 1474.4387 1476.1215 1476.3163 1586.0561 1608.7805 2967.2931 2991.1998 3001.5569 3066.0055 3069.8573 3095.0553 3107.4192 3117.7223 3129.9950 3145.5172 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