Gaussian 09 GINC-KIMIK2027 CBGUSER 000118469 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1003.1773000000006 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,18,16,19,17,14,15,26,9,10,5,7,6,8,3,1,4,2,13,11,12/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21,22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,24.1/rA:26BrBrBrBrBrBrBrBrBrBrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;;;s11;s12;s1s14;s2s15;s3s14;s4s15;s5s18;s6s19;s7s16;s8s17;s9s20s22;s10s21s23;s11s12s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3301.inp" -scrdir="/scratch/" chk=000118469.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 000118469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 79 79 79 79 79 79 79 79 79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 12.0000000 12.0000000 3 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 4 5 6 7 8 9 10 11 11 12 12 13 14 14 15 15 16 17 18 19 20 21 22 23 16 17 18 19 20 21 22 23 24 25 14 26 15 26 26 16 18 17 19 22 23 20 21 24 25 24 25 1.8869 1.8868 1.8862 1.8862 1.8918 1.8918 1.8921 1.8922 1.8918 1.8918 1.3993 1.3929 1.3993 1.3929 1.1927 1.4032 1.4051 1.4032 1.4051 1.4023 1.4023 1.4 1.4 1.4058 1.4058 1.4045 1.4046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 11 11 16 12 12 17 1 1 14 2 2 15 3 3 14 4 4 15 5 5 18 6 6 19 7 7 16 8 8 17 9 9 20 10 10 21 11 11 12 11 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 16 18 18 17 19 19 14 22 22 15 23 23 14 20 20 15 21 21 18 24 24 19 25 25 16 24 24 17 25 25 20 22 22 21 23 23 12 13 13 116.0735 116.0835 117.158 120.5047 122.1145 117.1442 120.5207 122.1117 119.6309 121.8861 118.483 119.6301 121.8863 118.4836 118.9412 122.3786 118.6791 118.9468 122.3714 118.6809 119.7333 120.2622 120.0045 119.7321 120.2637 120.0042 119.6338 120.205 120.1605 119.6344 120.2019 120.1629 119.7008 119.7637 120.5354 119.7035 119.7625 120.5339 102.9085 128.5436 128.5479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 14 14 26 26 15 15 11 11 18 18 11 11 16 16 12 12 19 19 12 12 17 17 1 1 14 14 2 2 15 15 3 3 14 14 4 4 15 15 5 5 18 18 6 6 19 19 7 7 16 16 8 8 17 17 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 14 14 26 26 15 15 26 26 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 16 18 12 13 17 19 11 13 1 22 1 22 3 20 3 20 2 23 2 23 4 21 4 21 7 24 7 24 8 25 8 25 5 24 5 24 6 25 6 25 9 22 9 22 10 23 10 23 9 20 9 20 10 21 10 21 115.7179 -69.5918 165.1762 -14.8318 115.7946 -69.5218 165.1398 -14.8522 -7.3032 172.7342 178.0983 -1.8643 7.3659 -173.0048 -178.2127 1.4166 -7.3063 172.7334 178.1009 -1.8593 7.3475 -173.0064 -178.2386 1.4074 0.8171 -178.8653 -179.2212 1.0964 0.8232 -178.8596 -179.2175 1.0997 -0.6683 179.4198 179.7157 -0.1961 -0.6506 179.4423 179.7161 -0.191 -0.2806 179.5611 179.6307 -0.5275 -0.276 179.5688 179.6307 -0.5246 0.2284 -179.6132 179.909 0.0673 0.2238 -179.6208 179.9048 0.0601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 134 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 49851 LenC2= 9740 LenP2D= 30444. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 270 RedAO= T EigKep= 2.70D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00429 0.01300 0.01732 0.01785 0.01807 0.01995 0.02003 0.02020 0.02026 0.02028 0.02035 0.02041 0.02042 0.02049 0.02051 0.02053 0.02053 0.02055 0.02061 0.02066 0.02275 0.02733 0.11697 0.18266 0.18640 0.18650 0.18657 0.18658 0.18692 0.18912 0.18940 0.18962 0.20643 0.24066 0.24616 0.24925 0.24969 0.24981 0.24997 0.24999 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25006 0.25056 0.25373 0.25659 0.26580 0.28309 0.32678 0.34812 0.41395 0.41761 0.41965 0.42119 0.44821 0.44853 0.45075 0.45134 0.45437 0.45487 0.45745 0.46805 0.46980 0.48079 0.49713 0.52502 0.97939 RFO step: Lambda=-1.59903951D-08. 1 2 0.00062060 0.00000014 0.00000009 0.00000001 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 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 3.65625 3.65625 3.65515 3.65515 3.66258 3.66257 3.66254 3.66254 3.66562 3.66563 2.67847 2.64679 2.67849 2.64680 2.33199 2.67137 2.67155 2.67136 2.67156 2.67976 2.67976 2.67967 2.67967 2.68997 2.68997 2.68985 2.68985 2.04414 2.04411 2.07199 2.09499 2.11279 2.07193 2.09506 2.11279 2.05904 2.13609 2.08805 2.05901 2.13611 2.08805 2.06210 2.13391 2.08715 2.06214 2.13387 2.08715 2.08698 2.10586 2.09034 2.08697 2.10587 2.09034 2.08695 2.10676 2.08948 2.08694 2.10676 2.08948 2.09253 2.09217 2.09848 2.09254 2.09217 2.09847 1.82669 2.22825 2.22825 1.75369 -1.47560 -3.13666 0.00485 1.75363 -1.47564 -3.13663 0.00505 -0.07395 3.06344 -3.12691 0.01047 0.06734 -3.06620 3.11915 -0.01439 -0.07393 3.06349 -3.12692 0.01050 0.06721 -3.06627 3.11904 -0.01444 -0.00348 3.13736 -3.14067 0.00017 -0.00343 3.13741 -3.14067 0.00018 0.01259 -3.12556 -3.13740 0.00764 0.01267 -3.12547 -3.13739 0.00766 0.00371 -3.13529 -3.14136 0.00282 0.00372 -3.13527 -3.14137 0.00283 -0.00491 3.13409 3.13744 -0.00674 -0.00492 3.13407 3.13743 -0.00677 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00003 -0.00004 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00007 -0.00003 -0.00003 0.00016 0.00016 -0.00027 -0.00026 0.00020 0.00021 -0.00025 -0.00025 0.00009 0.00008 0.00008 0.00008 -0.00012 -0.00011 -0.00012 -0.00011 0.00009 0.00008 0.00008 0.00007 -0.00010 -0.00011 -0.00010 -0.00011 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00013 0.00008 0.00011 0.00006 0.00012 0.00006 0.00013 0.00007 -0.00001 -0.00005 0.00004 0.00000 -0.00001 -0.00007 0.00005 0.00000 -0.00005 -0.00002 -0.00007 -0.00003 -0.00006 -0.00001 -0.00008 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00007 -0.00007 -0.00006 -0.00006 -0.00008 -0.00008 0.00001 -0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00005 0.00001 0.00001 -0.00002 0.00010 -0.00008 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00005 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00048 -0.00052 0.00004 0.00018 -0.00018 -0.00020 0.00003 -0.00011 0.00000 -0.00002 0.00003 0.00001 -0.00008 0.00001 -0.00011 -0.00002 0.00006 -0.00004 0.00009 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00009 0.00000 0.00012 0.00003 0.00004 -0.00006 0.00014 0.00004 -0.00002 0.00009 -0.00011 0.00000 -0.00006 0.00003 -0.00007 0.00002 0.00004 0.00014 -0.00007 0.00003 0.00002 0.00011 -0.00007 0.00002 -0.00004 -0.00013 0.00005 -0.00004 -0.00006 -0.00015 0.00004 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00008 -0.00008 -0.00007 -0.00007 -0.00009 -0.00009 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00001 0.00005 -0.00005 0.00010 -0.00005 -0.00004 -0.00005 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00003 -0.00006 0.00002 0.00004 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00010 -0.00005 -0.00006 -0.00032 -0.00035 -0.00023 -0.00008 0.00003 0.00001 -0.00022 -0.00036 0.00008 0.00006 0.00011 0.00008 -0.00020 -0.00010 -0.00023 -0.00013 0.00015 0.00005 0.00017 0.00007 -0.00012 -0.00012 -0.00013 -0.00013 0.00007 -0.00001 0.00009 0.00002 0.00000 -0.00007 0.00011 0.00004 0.00012 0.00018 0.00001 0.00007 0.00007 0.00008 0.00006 0.00008 0.00003 0.00009 -0.00003 0.00003 0.00000 0.00004 -0.00002 0.00002 -0.00009 -0.00015 -0.00001 -0.00008 -0.00012 -0.00016 -0.00005 -0.00008 3.65624 3.65624 3.65514 3.65514 3.66249 3.66249 3.66247 3.66247 3.66553 3.66554 2.67847 2.64676 2.67847 2.64677 2.33200 2.67137 2.67158 2.67138 2.67157 2.67973 2.67973 2.67964 2.67964 2.68996 2.68996 2.68985 2.68985 2.04409 2.04406 2.07199 2.09504 2.11274 2.07203 2.09500 2.11275 2.05898 2.13612 2.08808 2.05900 2.13610 2.08807 2.06210 2.13387 2.08718 2.06208 2.13389 2.08718 2.08699 2.10586 2.09033 2.08701 2.10585 2.09032 2.08698 2.10673 2.08948 2.08697 2.10674 2.08948 2.09255 2.09215 2.09848 2.09255 2.09216 2.09848 1.82679 2.22820 2.22819 1.75336 -1.47596 -3.13689 0.00477 1.75366 -1.47563 -3.13684 0.00468 -0.07386 3.06349 -3.12680 0.01056 0.06714 -3.06630 3.11891 -0.01452 -0.07378 3.06354 -3.12675 0.01057 0.06709 -3.06638 3.11891 -0.01457 -0.00342 3.13735 -3.14058 0.00019 -0.00343 3.13733 -3.14055 0.00021 0.01270 -3.12538 -3.13739 0.00771 0.01273 -3.12538 -3.13732 0.00775 0.00375 -3.13519 -3.14139 0.00286 0.00372 -3.13522 -3.14139 0.00285 -0.00500 3.13394 3.13743 -0.00682 -0.00504 3.13391 3.13739 -0.00685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.002783 0.000621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.019891e-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 3 4 5 6 7 8 9 10 11 11 12 12 13 14 14 15 15 16 17 18 19 20 21 22 23 16 17 18 19 20 21 22 23 24 25 14 26 15 26 26 16 18 17 19 22 23 20 21 24 25 24 25 1.9348 1.9348 1.9342 1.9342 1.9382 1.9381 1.9381 1.9381 1.9398 1.9398 1.4174 1.4006 1.4174 1.4006 1.234 1.4136 1.4137 1.4136 1.4137 1.4181 1.4181 1.418 1.418 1.4235 1.4235 1.4234 1.4234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 11 11 16 12 12 17 1 1 14 2 2 15 3 3 14 4 4 15 5 5 18 6 6 19 7 7 16 8 8 17 9 9 20 10 10 21 11 11 12 11 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 16 18 18 17 19 19 14 22 22 15 23 23 14 20 20 15 21 21 18 24 24 19 25 25 16 24 24 17 25 25 20 22 22 21 23 23 12 13 13 117.1204 117.119 118.7165 120.034 121.0541 118.7129 120.038 121.0539 117.9742 122.3892 119.6362 117.9728 122.3903 119.6365 118.1496 122.2639 119.5848 118.1517 122.2618 119.5847 119.5752 120.6569 119.7676 119.5745 120.6575 119.7677 119.5732 120.7082 119.7186 119.5731 120.7083 119.7185 119.8933 119.8727 120.2338 119.8937 119.8724 120.2337 104.6615 127.6693 127.6692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 14 14 26 26 15 15 11 11 18 18 11 11 16 16 12 12 19 19 12 12 17 17 1 1 14 14 2 2 15 15 3 3 14 14 4 4 15 15 5 5 18 18 6 6 19 19 7 7 16 16 8 8 17 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 14 14 26 26 15 15 26 26 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 16 18 12 13 17 19 11 13 1 22 1 22 3 20 3 20 2 23 2 23 4 21 4 21 7 24 7 24 8 25 8 25 5 24 5 24 6 25 6 25 9 22 9 22 10 23 10 23 9 20 9 20 10 21 10 100.4789 -84.5459 -179.7175 0.278 100.4757 -84.5478 -179.7154 0.2891 -4.2367 175.522 -179.1587 0.6 3.8583 -175.6804 178.7139 -0.8248 -4.236 175.5251 -179.1595 0.6016 3.8509 -175.6841 178.7077 -0.8273 -0.1996 179.7574 -179.9473 0.0097 -0.1967 179.7602 -179.9469 0.01 0.7213 -179.0814 -179.7597 0.4376 0.7258 -179.076 -179.7591 0.4391 0.2127 -179.6387 -179.9868 0.1618 0.2131 -179.6375 -179.9873 0.1621 -0.2813 179.5701 179.7621 -0.3864 -0.2819 179.5688 179.7617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1003.1773000000006 AuxInfo=1/0/N:24,25,20,22,21,23,18,16,19,17,14,15,26,9,10,5,7,6,8,3,1,4,2,13,11,12/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21,22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,24.1/rA:26BrBrBrBrBrBrBrBrBrBrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;;;s11;s12;s1s14;s2s15;s3s14;s4s15;s5s18;s6s19;s7s16;s8s17;s9s20s22;s10s21s23;s11s12s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.507643 0.000000 5.664375 4.204004 0.000000 4.201018 5.664529 6.255039 0.000000 6.601166 7.531602 3.348747 8.626349 0.000000 7.528294 6.601201 8.627216 3.348558 11.318549 0.000000 3.334949 9.776809 6.596712 7.257973 5.716162 10.495655 0.000000 9.775633 3.334952 7.261154 6.596739 10.499251 5.716192 12.381658 0.000000 5.729117 9.764764 5.735001 8.986902 3.296530 12.059159 3.295610 12.651814 0.000000 9.762377 5.729086 8.989078 5.734980 12.061116 3.296663 12.649867 3.295524 13.583541 0.000000 3.006395 4.639088 3.066029 3.819652 5.287665 6.827386 5.241893 7.312053 6.061810 8.105694 0.000000 4.638570 3.006085 3.819885 3.066523 6.827644 5.287896 7.311694 5.241720 8.105615 6.061868 2.178758 0.000000 4.274911 4.276539 3.298510 3.297477 5.659678 5.659187 6.283952 6.285529 6.791960 6.792608 2.330845 2.330865 0.000000 2.854319 5.630074 2.845537 4.785569 4.164565 7.871429 4.162321 8.409334 4.669107 9.245313 1.399280 3.478537 2.784146 0.000000 5.628618 2.854328 4.786725 2.845637 7.872315 4.164622 8.408275 4.162364 9.245196 4.669187 3.478515 1.399264 2.784430 4.699349 0.000000 1.886858 6.934809 4.176790 5.035114 4.715098 8.298316 2.858435 9.574455 4.176257 10.081013 2.391506 4.488417 3.694462 1.403178 5.649543 0.000000 6.933755 1.886846 5.037325 4.176893 8.300470 4.715144 9.574170 2.858439 10.081994 4.176265 4.488666 2.391347 3.695596 5.650214 1.403215 6.759903 0.000000 4.184854 5.604475 1.886203 5.895669 2.857604 8.757604 4.711629 8.557571 4.173213 9.772207 2.434816 4.150559 3.239283 1.405098 5.311714 2.457533 5.996659 0.000000 5.602131 4.184855 5.896441 1.886216 8.757827 2.857635 8.555369 4.711629 9.771127 4.173277 4.150367 2.435006 3.238931 5.311152 1.405108 5.995189 2.457541 6.125090 0.000000 4.709533 6.917943 2.888930 7.027297 1.891787 9.949557 4.186798 9.868325 2.861916 11.068280 3.697329 5.533325 4.394783 2.412946 6.673756 2.823342 7.362195 1.399984 7.415156 0.000000 6.915383 4.709545 7.028552 2.888872 9.950258 1.891810 9.865932 4.186785 11.067354 2.861962 5.533225 3.697493 4.394761 6.673360 2.413005 7.360748 2.823365 7.415467 1.400017 8.698303 0.000000 2.884811 8.027607 4.704696 6.332098 4.186731 9.556017 1.892135 10.759237 2.861771 11.344778 3.668979 5.790872 4.742481 2.410855 6.946711 1.402325 7.994602 2.819509 7.312954 2.440357 8.656576 0.000000 8.026063 2.884782 6.334500 4.704702 9.558385 4.186772 10.758486 1.892153 11.345636 2.861783 5.791047 3.668853 4.743560 6.947253 2.410871 7.994315 1.402299 7.314431 2.819491 8.658033 2.440352 9.239099 0.000000 4.191799 8.018836 4.193926 7.213417 2.869780 10.309654 2.868261 10.889327 1.891801 11.792722 4.171214 6.222798 5.029269 2.777335 7.383426 2.432777 8.253618 2.429933 7.933028 1.405795 9.252133 1.404536 9.530784 0.000000 8.016678 4.191807 7.215372 4.193893 10.311324 2.869817 10.887649 2.868252 11.792704 1.891815 6.222856 4.171257 5.029864 7.383522 2.777400 8.252721 2.432801 7.933994 2.429952 9.252931 1.405789 9.530023 1.404557 9.975456 0.000000 3.849454 3.850221 3.131087 3.130769 5.775109 5.774914 6.191472 6.192150 6.881595 6.881882 1.392882 1.392858 1.192664 2.368838 2.368934 3.393016 3.393530 3.065731 3.065561 4.385194 4.385194 4.620821 4.621266 5.017317 5.017573 0.000000 0.0913999 0.0254107 0.0207241 -10.02437 -10.00706 -10.00706 -10.00675 -10.00675 -10.00623 -10.00622 -10.00620 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236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.85848 -18.85847 -18.81076 -10.11551 -10.02438 -10.02437 -10.00706 -10.00706 -10.00675 -10.00675 -10.00623 -10.00622 -10.00620 -10.00619 -10.00501 -10.00501 -1.11018 -1.03431 -1.01621 -0.88266 -0.87978 -0.83468 -0.83438 -0.82209 -0.81642 -0.79111 -0.79069 -0.77928 -0.77694 -0.77032 -0.76836 -0.72941 -0.69863 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0.52590 0.00330 0.00449 0.01096 1.21576 0.79896 0.94164 1.39525 1.31643 0.16204 0.49951 0.49222 0.00764 0.00850 0.01253 1.21576 0.79896 0.94192 1.39521 1.31618 0.16228 0.49952 0.49196 0.00765 0.00851 0.01252 1.13231 0.85930 0.94884 0.90103 0.97368 1.30291 1.17514 0.13902 0.44590 0.35784 1.13231 0.85930 0.94884 0.90100 0.97361 1.30291 1.17523 0.13894 0.44593 0.35791 1.13248 0.85913 0.97877 0.83611 1.27511 1.06199 1.07156 0.36666 0.35275 0.16846 1.17430 0.81392 0.76503 0.24393 0.77931 0.93605 0.85829 0.03297 -0.44457 0.11562 1.17430 0.81392 0.76504 0.24392 0.77941 0.93600 0.85823 0.03293 -0.44415 0.11532 1.17436 0.81389 0.72992 0.76581 0.90391 0.83324 0.85095 0.12806 0.00467 0.24704 1.17436 0.81389 0.72991 0.76585 0.90396 0.83322 0.85093 0.12823 0.00480 0.24677 1.17435 0.81389 0.73022 0.73134 0.88376 0.83854 0.86834 0.08762 -0.00549 0.27212 1.17435 0.81389 0.73022 0.73131 0.88364 0.83854 0.86844 0.08768 -0.00544 0.27203 1.17438 0.81392 0.73311 0.68609 0.89939 0.83404 0.84808 -0.01878 -0.05145 0.21564 1.17438 0.81392 0.73311 0.68606 0.89942 0.83402 0.84804 -0.01866 -0.05121 0.21533 1.17438 0.81392 0.73325 0.68463 0.88211 0.84027 0.85885 -0.02177 -0.05961 0.21576 1.17438 0.81392 0.73325 0.68462 0.88201 0.84028 0.85892 -0.02170 -0.05938 0.21543 1.17438 0.81393 0.73123 0.71628 0.81188 0.91688 0.85109 -0.00441 -0.01074 0.21384 1.17438 0.81393 0.73123 0.71628 0.81191 0.91684 0.85109 -0.00426 -0.01053 0.21354 1.17444 0.81420 0.80253 0.15131 0.82012 0.79688 0.86172 0.13139 0.14682 0.11119 0.0005 0.0005 0.0615 0.0615 -224.0830 -224.3208 -244.3798 0.4973 0.0091 -0.0117 6.8449 6.6071 -13.4520 0.4973 0.0091 -0.0117 0.0552 -0.0267 46.6118 0.0157 -0.0471 -15.4712 -0.0494 0.0029 16.4485 10.9691 -24351.7672 -5735.3660 -997.0492 -406.5530 -5.6608 -438.1089 1.4460 -6.1135 1.6984 -5007.7902 -4432.5094 -1185.0147 0.4055 -2.0014 -185.1218 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 1003.1773000000006 AuxInfo=1/0/N:24,25,20,22,21,23,18,16,19,17,14,15,26,9,10,5,7,6,8,3,1,4,2,13,11,12/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21,22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,24.1/rA:26BrBrBrBrBrBrBrBrBrBrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;;;s11;s12;s1s14;s2s15;s3s14;s4s15;s5s18;s6s19;s7s16;s8s17;s9s20s22;s10s21s23;s11s12s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.183767 0.000000 5.725540 4.231605 0.000000 4.232307 5.725554 6.889860 0.000000 6.714383 7.600746 3.407584 9.174418 0.000000 7.601304 6.714376 9.174019 3.407500 11.731364 0.000000 3.411414 9.605312 6.714820 7.359558 5.844261 10.535821 0.000000 9.605533 3.411446 7.358816 6.714820 10.535259 5.844271 12.252773 0.000000 5.854540 9.746059 5.852143 9.340371 3.378512 12.277949 3.379345 12.609510 0.000000 9.746491 5.854555 9.339731 5.852117 12.277610 3.378544 12.609812 3.379338 13.655723 0.000000 3.040028 4.362331 3.074668 4.257764 5.358601 7.170014 5.340345 7.239557 6.177356 8.272756 0.000000 4.362582 3.039903 4.257444 3.074819 7.169917 5.358653 7.239698 5.340298 8.272776 6.177372 2.217333 0.000000 4.119101 4.119035 3.666988 3.667159 5.865738 5.865659 6.176462 6.176396 6.832293 6.832193 2.365813 2.365816 0.000000 2.882315 5.430460 2.884429 5.191962 4.235360 8.173754 4.235637 8.339165 4.762502 9.379959 1.417387 3.551400 2.815320 0.000000 5.430756 2.882291 5.191558 2.884465 8.173627 4.235355 8.339354 4.235634 9.379998 4.762507 3.551397 1.417394 2.815297 4.782084 0.000000 1.934806 6.709117 4.223810 5.305677 4.781285 8.496677 2.912069 9.463845 4.248860 10.141186 2.435724 4.435201 3.616677 1.413628 5.626537 0.000000 6.709340 1.934806 5.305108 4.223829 8.496358 4.781280 9.463910 2.912069 10.141052 4.248859 4.435108 2.435680 3.616637 5.626427 1.413622 6.664607 0.000000 4.222605 5.521776 1.934222 6.388233 2.912077 9.135105 4.782300 8.550269 4.249420 9.970391 2.452235 4.387763 3.395421 1.413724 5.524546 2.461459 6.092150 0.000000 5.522225 4.222592 6.387893 1.934222 9.135100 2.912062 8.550653 4.782300 9.970613 4.249427 4.387851 2.452296 3.395397 5.524652 1.413731 6.092399 2.461458 6.441605 0.000000 4.776737 6.870625 2.946233 7.483369 1.938152 10.279564 4.264301 9.845944 2.922539 11.222365 3.743630 5.753885 4.504532 2.447218 6.865488 2.843173 7.451625 1.418021 7.696465 0.000000 6.871093 4.776733 7.482917 2.946202 10.279459 1.938150 9.846337 4.264301 11.222542 2.922549 5.753938 3.743673 4.504462 6.865549 2.447221 7.451851 2.843170 7.696394 1.418019 8.939964 0.000000 2.948523 7.859992 4.777244 6.582601 4.263813 9.717434 1.938135 10.652664 2.922196 11.377062 3.733124 5.791133 4.676705 2.447812 6.949509 1.418066 7.929169 2.844224 7.407702 2.468367 8.731849 0.000000 7.860280 2.948539 6.581968 4.777245 9.717062 4.263816 10.652785 1.938135 11.376934 2.922193 5.791053 3.733102 4.676637 6.949405 2.447812 7.929197 1.418067 7.407433 2.844224 8.731605 2.468366 9.181316 0.000000 4.268864 7.927185 4.267520 7.565065 2.931927 10.541404 2.932588 10.821874 1.939765 11.871238 4.237851 6.342799 5.043647 2.822744 7.483398 2.457295 8.269678 2.457918 8.117787 1.423469 9.402064 1.423409 9.535923 0.000000 7.927579 4.268873 7.564487 4.267501 10.541133 2.931935 10.822140 2.932588 11.871251 1.939768 6.342782 4.237864 5.043562 7.483368 2.822747 8.269804 2.457294 8.117598 2.457918 9.401922 1.423470 9.536043 1.423408 10.044417 0.000000 3.676158 3.675963 3.444864 3.445149 5.996941 5.996990 6.142905 6.142789 6.986164 6.986124 1.400622 1.400627 1.234036 2.404309 2.404301 3.336764 3.336680 3.224703 3.224768 4.521020 4.521041 4.603361 4.603284 5.080905 5.080870 0.000000 0.0849944 0.0249842 0.0202923 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= 263 263 263 263 263 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 49851 LenC2= 9703 LenP2D= 30189. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 270 RedAO= T EigKep= 3.31D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 265 265 265 265 265 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -853.473309625458 -853.381006678174 0.092302947284 -853.701239341264 -0.320232663090 -853.675618919977 0.025620421287 -853.802774383222 -0.127155463245 -853.806723102495 -0.003948719274 -853.807493006716 -0.000769904221 -853.807491474300 0.000001532416 -853.807513925132 -0.000022450832 -853.807514148307 -0.000000223175 -853.807514172493 -0.000000024187 -853.807514178688 -0.000000006195 -853.807514179352 -0.000000000664 -853.807514179410 -0.000000000057 -853.807514179442 -0.000000000033 -853.807514179 15 7.628200033628e+02 -5.615941994098e+03 2.161601670637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441067. IVT= 240542 IEndB= 240542 NGot= 939524096 MDV= 270034150 LenX= 270034150 LenY= 269960809 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.12735670e-04 1.93775246e-04 2.41826277e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 35 35 35 35 35 35 35 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 -0.010368592 0.014094341 0.006519109 0.010356873 -0.014097034 0.006548809 -0.009893800 -0.017054135 0.002334390 0.009902677 0.017042214 0.002327650 0.006630405 -0.017717033 -0.005939612 -0.006616459 0.017698500 -0.005969632 0.010549872 0.016946243 0.000343674 -0.010555688 -0.016938030 0.000359151 0.019761821 -0.000847981 -0.006088705 -0.019746689 0.000860180 -0.006109791 -0.000259961 -0.002126590 0.002864174 0.000255177 0.002150677 0.002863060 0.000044118 -0.000031184 -0.064980368 -0.000705052 0.003594554 0.003523082 0.000682341 -0.003624109 0.003518244 0.002864970 -0.008844118 -0.001694837 -0.002847100 0.008859716 -0.001717527 0.000516283 0.008984621 0.001381901 -0.000525197 -0.008973073 0.001401724 0.000250399 0.000196225 -0.000978143 -0.000237390 -0.000203685 -0.000974534 -0.000282039 0.000954765 -0.000449633 0.000256739 -0.000951822 -0.000457141 -0.000784691 -0.000615359 0.000375071 0.000789338 0.000608833 0.000379185 -0.000038355 0.000033285 0.060620697 0.064980368 0.012532446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.826019926947 -853.826034087360 -0.000014160413 -853.826034093843 -0.000000006483 -853.826034189286 -0.000000095442 -853.826034221777 -0.000000032491 -853.826034225192 -0.000000003415 -853.826034225352 -0.000000000160 -853.826034225416 -0.000000000065 -853.826034225431 -0.000000000015 -853.826034225 9 7.615816588567e+02 -5.555375789194e+03 2.132133736645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441067. IVT= 240542 IEndB= 240542 NGot= 939524096 MDV= 270034150 LenX= 270034150 LenY= 269960809 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= 36585 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.863642 -18.863639 -18.809466 -10.119009 -10.032311 -10.032304 -10.017252 -10.017250 -10.016117 -10.016116 -10.016068 -10.016065 -10.014664 -10.014659 -10.014493 -10.014490 -1.096959 -1.029424 -0.995179 -0.874223 -0.871165 -0.823449 -0.823218 -0.813480 -0.807687 -0.783499 -0.783085 -0.774313 -0.772378 -0.765786 -0.764266 -0.729023 -0.702312 -0.695431 -0.695126 -0.652295 -0.600412 -0.591548 -0.590285 -0.560578 -0.537478 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1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 7 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 8 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 9 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 10 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|7 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|8 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|9 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|10 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.21687 0.79368 1.28181 1.04468 1.31625 0.43207 0.24977 0.48725 -0.00132 0.01576 0.01275 1.21687 0.79368 1.28194 1.04462 1.31616 0.43224 0.24972 0.48712 -0.00132 0.01576 0.01274 1.21713 0.79510 1.24833 1.03117 1.36433 0.40709 0.24132 0.51919 -0.00394 0.01481 0.01160 1.21713 0.79510 1.24846 1.03112 1.36424 0.40724 0.24128 0.51908 -0.00390 0.01481 0.01157 1.21729 0.79463 1.30205 1.01980 1.32006 0.44851 0.23300 0.49812 0.00615 0.00308 0.01297 1.21729 0.79463 1.30217 1.01974 1.32000 0.44866 0.23294 0.49802 0.00616 0.00308 0.01297 1.21728 0.79476 1.26765 1.01181 1.36259 0.42287 0.22732 0.52979 0.00622 0.00501 0.01143 1.21728 0.79476 1.26769 1.01179 1.36257 0.42296 0.22729 0.52972 0.00623 0.00501 0.01142 1.21738 0.79492 0.94943 1.39584 1.29549 0.18814 0.50767 0.48079 0.00748 0.00919 0.01262 1.21738 0.79492 0.94995 1.39584 1.29497 0.18858 0.50767 0.48035 0.00748 0.00919 0.01262 1.13233 0.85931 0.94873 0.90509 0.96041 1.30997 1.16940 0.14312 0.45377 0.36358 1.13233 0.85931 0.94874 0.90509 0.96033 1.30998 1.16947 0.14303 0.45376 0.36367 1.13256 0.85907 0.98223 0.85462 1.28725 1.04642 1.03929 0.39416 0.36891 0.18984 1.17434 0.81396 0.76401 0.27070 0.77351 0.93011 0.85029 0.05144 -0.41463 0.12440 1.17434 0.81396 0.76401 0.27070 0.77368 0.93011 0.85011 0.05160 -0.41466 0.12430 1.17444 0.81391 0.73226 0.75952 0.88434 0.82179 0.84331 0.09262 0.01771 0.23494 1.17444 0.81391 0.73226 0.75950 0.88430 0.82179 0.84336 0.09278 0.01767 0.23479 1.17444 0.81391 0.73204 0.75296 0.87512 0.82025 0.85451 0.08101 0.00309 0.24758 1.17444 0.81391 0.73204 0.75297 0.87506 0.82025 0.85456 0.08121 0.00307 0.24741 1.17445 0.81396 0.73324 0.70449 0.87920 0.82111 0.84226 -0.00129 -0.03727 0.20822 1.17445 0.81396 0.73324 0.70449 0.87917 0.82111 0.84230 -0.00099 -0.03731 0.20795 1.17445 0.81397 0.73316 0.70460 0.87156 0.81913 0.85210 -0.00079 -0.03829 0.20507 1.17445 0.81397 0.73316 0.70461 0.87151 0.81914 0.85215 -0.00048 -0.03832 0.20480 1.17446 0.81396 0.73238 0.73503 0.79677 0.90473 0.83535 0.03209 -0.02662 0.20809 1.17446 0.81396 0.73238 0.73504 0.79682 0.90474 0.83528 0.03236 -0.02664 0.20785 1.17454 0.81428 0.80600 0.13803 0.80463 0.78826 0.84571 0.11123 0.14108 0.10145 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Br Br Br Br Br Br Br Br Br O O O C C C C C C C C C C C C C 0.150427 0.150439 0.153868 0.153859 0.144335 0.144340 0.143277 0.143273 0.141043 0.141042 -0.245713 -0.245710 -0.154350 0.661881 0.661856 -0.374839 -0.374808 -0.354920 -0.354931 -0.138383 -0.138373 -0.134954 -0.134962 -0.206245 -0.206247 0.274795 0.00000 -6.26333847e-05 -1.51062566e-05 5.99598177e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 0.0000 0.1524 0.1524 -223.1989 -224.0501 -245.2099 0.6645 0.0176 0.0055 7.6207 6.7695 -14.3903 0.6645 0.0176 0.0055 0.0618 0.0052 52.4431 -0.0214 -0.0033 -25.0875 -0.0779 0.0148 20.6527 8.4635 -24730.3980 -5996.2588 -1151.6898 -170.0162 -8.8949 -205.8788 -0.6435 -9.8153 -0.8238 -5099.6985 -4500.5867 -1262.7803 -0.1050 -3.0308 -100.3672 0 -853.8260342 2.208E-9 1.199E-5 5.6658237,5.0329779,-10.6988016,0.4940212,0.0131129,0.004095 C01 [X(C13Br10O3)] -0.0000626 -0.0000151 0.0599598 @ -0.000000600 -0.000009969 -0.000000844 -0.000004243 0.000006980 -0.000000619 0.000008579 0.000001485 0.000001525 -0.000001284 -0.000006455 0.000002880 -0.000009505 0.000015596 0.000006196 0.000006306 -0.000016794 0.000004745 -0.000002667 -0.000019915 0.000001749 0.000003781 0.000019304 0.000002034 -0.000019300 0.000001338 0.000007269 0.000019972 0.000000288 0.000007022 -0.000002354 0.000008766 -0.000019801 0.000001512 -0.000001748 -0.000023836 -0.000001014 -0.000003082 0.000000372 -0.000022272 0.000004383 0.000006774 0.000023553 -0.000003452 0.000007292 0.000016516 -0.000004025 -0.000005878 -0.000020984 0.000000725 -0.000010852 0.000025044 -0.000003585 -0.000011209 -0.000018096 0.000000874 -0.000004744 -0.000007896 -0.000023948 -0.000001668 0.000005096 0.000022191 -0.000001520 -0.000005453 0.000017863 0.000003089 0.000005824 -0.000018920 0.000003679 0.000015507 -0.000003972 -0.000007171 -0.000015526 0.000004535 -0.000006706 -0.000000495 0.000011539 0.000040222 1003.1773000000006 AuxInfo=1/0/N:24,25,20,22,21,23,18,16,19,17,14,15,26,9,10,5,7,6,8,3,1,4,2,13,11,12/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21,22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,24.1/rA:26BrBrBrBrBrBrBrBrBrBrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;;;s11;s12;s1s14;s2s15;s3s14;s4s15;s5s18;s6s19;s7s16;s8s17;s9s20s22;s10s21s23;s11s12s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000118469 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13Br10O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 1003.1773000000006 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,18,16,19,17,14,15,26,9,10,5,7,6,8,3,1,4,2,13,11,12/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21,22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,24.1/rA:26BrBrBrBrBrBrBrBrBrBrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;;;s11;s12;s1s14;s2s15;s3s14;s4s15;s5s18;s6s19;s7s16;s8s17;s9s20s22;s10s21s23;s11s12s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7303.inp" -scrdir="/scratch/" chk=000118469-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 000118469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 79 79 79 79 79 79 79 79 79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 12.0000000 12.0000000 3 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000037 0.000017 0.034724 0.012092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.070296e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1807.8343363127 270 574 270 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1003.1773000000006 AuxInfo=1/0/N:24,25,20,22,21,23,18,16,19,17,14,15,26,9,10,5,7,6,8,3,1,4,2,13,11,12/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21,22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,24.1/rA:26BrBrBrBrBrBrBrBrBrBrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;;;s11;s12;s1s14;s2s15;s3s14;s4s15;s5s18;s6s19;s7s16;s8s17;s9s20s22;s10s21s23;s11s12s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.183767 0.000000 5.725539 4.231604 0.000000 4.232306 5.725555 6.889860 0.000000 6.714382 7.600745 3.407584 9.174418 0.000000 7.601304 6.714377 9.174019 3.407501 11.731364 0.000000 3.411414 9.605312 6.714820 7.359558 5.844261 10.535821 0.000000 9.605533 3.411446 7.358816 6.714820 10.535259 5.844271 12.252774 0.000000 5.854540 9.746059 5.852144 9.340372 3.378513 12.277950 3.379345 12.609511 0.000000 9.746490 5.854555 9.339730 5.852117 12.277609 3.378544 12.609812 3.379338 13.655723 0.000000 3.040028 4.362331 3.074667 4.257764 5.358601 7.170014 5.340346 7.239556 6.177357 8.272755 0.000000 4.362582 3.039904 4.257444 3.074819 7.169917 5.358653 7.239698 5.340298 8.272777 6.177372 2.217333 0.000000 4.119101 4.119035 3.666987 3.667159 5.865737 5.865660 6.176462 6.176396 6.832293 6.832193 2.365813 2.365816 0.000000 2.882315 5.430460 2.884429 5.191962 4.235359 8.173754 4.235636 8.339165 4.762501 9.379959 1.417388 3.551401 2.815320 0.000000 5.430756 2.882291 5.191557 2.884466 8.173626 4.235356 8.339354 4.235634 9.379999 4.762507 3.551397 1.417394 2.815297 4.782084 0.000000 1.934805 6.709116 4.223809 5.305677 4.781285 8.496677 2.912070 9.463845 4.248861 10.141186 2.435724 4.435200 3.616676 1.413627 5.626536 0.000000 6.709339 1.934807 5.305108 4.223829 8.496358 4.781280 9.463910 2.912069 10.141053 4.248859 4.435108 2.435680 3.616637 5.626428 1.413622 6.664607 0.000000 4.222605 5.521775 1.934221 6.388233 2.912076 9.135105 4.782300 8.550269 4.249421 9.970391 2.452235 4.387764 3.395420 1.413724 5.524546 2.461459 6.092150 0.000000 5.522225 4.222593 6.387892 1.934222 9.135099 2.912063 8.550653 4.782300 9.970613 4.249426 4.387851 2.452296 3.395397 5.524653 1.413732 6.092398 2.461458 6.441605 0.000000 4.776737 6.870625 2.946233 7.483369 1.938152 10.279565 4.264301 9.845945 2.922539 11.222365 3.743630 5.753886 4.504532 2.447218 6.865488 2.843174 7.451625 1.418021 7.696465 0.000000 6.871092 4.776733 7.482916 2.946202 10.279459 1.938151 9.846337 4.264301 11.222542 2.922548 5.753937 3.743673 4.504462 6.865550 2.447221 7.451850 2.843170 7.696393 1.418019 8.939964 0.000000 2.948523 7.859991 4.777244 6.582601 4.263813 9.717434 1.938136 10.652664 2.922197 11.377061 3.733125 5.791133 4.676705 2.447812 6.949508 1.418067 7.929169 2.844224 7.407702 2.468367 8.731849 0.000000 7.860279 2.948539 6.581968 4.777245 9.717061 4.263817 10.652785 1.938135 11.376934 2.922193 5.791053 3.733102 4.676637 6.949405 2.447812 7.929196 1.418067 7.407433 2.844224 8.731605 2.468366 9.181315 0.000000 4.268864 7.927186 4.267520 7.565066 2.931927 10.541404 2.932588 10.821875 1.939765 11.871238 4.237852 6.342800 5.043647 2.822744 7.483398 2.457295 8.269678 2.457918 8.117787 1.423469 9.402064 1.423409 9.535923 0.000000 7.927579 4.268873 7.564487 4.267501 10.541133 2.931935 10.822140 2.932588 11.871252 1.939767 6.342782 4.237864 5.043563 7.483369 2.822747 8.269804 2.457294 8.117599 2.457919 9.401923 1.423470 9.536043 1.423408 10.044418 0.000000 3.676158 3.675963 3.444863 3.445149 5.996941 5.996991 6.142905 6.142789 6.986164 6.986123 1.400623 1.400627 1.234035 2.404310 2.404301 3.336763 3.336680 3.224703 3.224768 4.521020 4.521041 4.603360 4.603283 5.080905 5.080870 0.000000 C13Br10O3 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 1003.1773000000006 AuxInfo=1/0/N:24,25,20,22,21,23,18,16,19,17,14,15,26,9,10,5,7,6,8,3,1,4,2,13,11,12/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(14,15)(16,17,18,19)(20,21,22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,24.1/rA:26BrBrBrBrBrBrBrBrBrBrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3/rB:;;;;;;;;;;;;s11;s12;s1s14;s2s15;s3s14;s4s15;s5s18;s6s19;s7s16;s8s17;s9s20s22;s10s21s23;s11s12s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0849944 0.0249842 0.0202923 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= 10731 NPrTT= 49851 LenC2= 9703 LenP2D= 30189. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 270 RedAO= T EigKep= 3.31D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 265 265 265 265 265 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -853.514187701861 -853.370096931453 0.144090770409 -853.716100259469 -0.346003328017 -853.640059504641 0.076040754828 -853.804497144093 -0.164437639452 -853.824109482602 -0.019612338509 -853.825975476698 -0.001865994096 -853.826024974526 -0.000049497828 -853.826042455824 -0.000017481298 -853.826042633006 -0.000000177183 -853.826042686429 -0.000000053422 -853.826042688247 -0.000000001819 -853.826042688606 -0.000000000358 -853.826042688640 -0.000000000035 -853.826042688687 -0.000000000047 -853.826042689 15 7.615816071547e+02 -5.555375728931e+03 2.132133742775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441483. IVT= 240958 IEndB= 240958 NGot= 939524096 MDV= 270033734 LenX= 270033734 LenY= 269960393 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523562 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679208982. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.95D-14 1.23D-09 XBig12= 8.87D+02 1.15D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.95D-14 1.23D-09 XBig12= 2.08D+02 5.73D+00. 78 vectors produced by pass 2 Test12= 1.95D-14 1.23D-09 XBig12= 3.44D+00 3.22D-01. 78 vectors produced by pass 3 Test12= 1.95D-14 1.23D-09 XBig12= 1.45D-02 1.43D-02. 78 vectors produced by pass 4 Test12= 1.95D-14 1.23D-09 XBig12= 1.31D-05 4.19D-04. 44 vectors produced by pass 5 Test12= 1.95D-14 1.23D-09 XBig12= 5.09D-09 5.73D-06. 3 vectors produced by pass 6 Test12= 1.95D-14 1.23D-09 XBig12= 1.54D-12 9.04D-08. 3 vectors produced by pass 7 Test12= 1.95D-14 1.23D-09 XBig12= 2.66D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 440 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 335.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.753 13.560 406.948 0.004 0.001 161.100 674.316 33.531 789.489 0.009 0.000 289.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3675.900S Tue Oct 3 13:01:26 2017 -18.86364 -18.86364 -18.80946 -10.11901 -10.03231 -10.03231 -10.01725 -10.01725 -10.01612 -10.01612 -10.01607 -10.01607 -10.01467 -10.01466 -10.01449 -10.01449 -1.09696 -1.02942 -0.99518 -0.87422 -0.87117 -0.82345 -0.82322 -0.81348 -0.80769 -0.78350 -0.78308 -0.77431 -0.77238 -0.76579 -0.76427 -0.72902 -0.70231 -0.69543 -0.69513 -0.65229 -0.60041 -0.59155 -0.59029 -0.56058 -0.53748 -0.51648 -0.51084 -0.47553 -0.47350 -0.45967 -0.44893 -0.43437 -0.42723 -0.42423 -0.42360 -0.42135 -0.42031 -0.40401 -0.39289 -0.38384 -0.38200 -0.38123 -0.37738 -0.35072 -0.34991 -0.33253 -0.33015 -0.32173 -0.31324 -0.30703 -0.30639 -0.30527 -0.30089 -0.29711 -0.29663 -0.29077 -0.28917 -0.28764 -0.28667 -0.28142 -0.28009 -0.27616 -0.27339 -0.26731 -0.25152 -0.24902 -0.24877 -0.24631 -0.24372 -0.24265 -0.13268 -0.12810 -0.09927 -0.09649 -0.09609 -0.09484 -0.08803 -0.08172 -0.07597 -0.07059 -0.06738 -0.05115 -0.04908 -0.03610 -0.02758 0.00188 0.00569 0.01647 0.02143 0.02352 0.02528 0.02733 0.02814 0.03238 0.03322 0.03868 0.03907 0.04318 0.04422 0.04487 0.04835 0.05333 0.05626 0.05877 0.06275 0.07088 0.07154 0.07288 0.07555 0.07592 0.08145 0.08373 0.09091 0.09362 0.09920 0.10080 0.10491 0.11150 0.12708 0.15039 0.16648 0.17989 0.18756 0.18848 0.19670 0.19928 0.21894 0.22391 0.23509 0.25210 0.26384 0.27517 0.28515 0.29669 0.31067 0.31364 0.31987 0.32804 0.33290 0.33565 0.33838 0.34042 0.34163 0.34542 0.34790 0.34954 0.35325 0.35693 0.35826 0.35913 0.36183 0.36434 0.36470 0.36935 0.37043 0.37548 0.37801 0.37944 0.38820 0.39112 0.39416 0.39534 0.39918 0.40499 0.40609 0.40710 0.41526 0.42596 0.43675 0.43901 0.44161 0.44336 0.44515 0.45004 0.45542 0.45878 0.46957 0.47210 0.47428 0.47640 0.48113 0.48357 0.48763 0.48834 0.49344 0.50321 0.51073 0.52407 0.53396 0.53861 0.54582 0.55018 0.56161 0.56668 0.62478 0.64734 0.66095 0.68334 0.68834 0.71216 0.72030 0.72518 0.75170 0.77903 0.78744 0.80303 0.84079 0.86034 0.88325 0.89115 0.91208 0.91943 0.93623 0.94740 0.97076 0.98277 0.98684 1.00595 1.03902 1.04087 1.06109 1.06705 1.11182 1.11662 1.33660 1.63655 1.70727 1.71929 5.85492 6.61524 8.01868 8.13763 8.43565 8.44929 8.99659 9.14383 9.45386 9.46003 22.19778 22.24330 22.30682 22.48453 22.48946 22.50430 22.50484 22.59601 22.59862 22.61267 22.62036 22.75809 22.76064 41.47564 41.49767 41.50435 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Br Br Br Br Br Br Br Br Br O O O C C C C C C C C C C C C C 0.150427 0.150437 0.153881 0.153870 0.144336 0.144340 0.143278 0.143275 0.141061 0.141060 -0.245726 -0.245725 -0.154372 0.661872 0.661851 -0.374838 -0.374810 -0.354979 -0.354990 -0.138310 -0.138299 -0.134962 -0.134970 -0.206290 -0.206293 0.274874 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 16 17 18 19 20 21 22 23 24 25 26 Br Br Br Br Br Br Br Br Br Br O O O C C C C C C C C C C C C C 0.150427 0.150437 0.153881 0.153870 0.144336 0.144340 0.143278 0.143275 0.141061 0.141060 -0.245726 -0.245725 -0.154372 0.661872 0.661851 -0.374838 -0.374810 -0.354979 -0.354990 -0.138310 -0.138299 -0.134962 -0.134970 -0.206290 -0.206293 0.274874 0.00000 -3.93830760e-06 -2.37220188e-06 5.99300364e-02 4.38752536e+02 1.35600782e+01 4.06947641e+02 4.11437085e-03 7.15832224e-04 1.61100023e+02 -1.3404 -0.3173 -0.0004 -0.0002 -0.0001 3.0466 5.9121 13.1527 14.5400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8819 13.1519 14.5272 26.4392 27.4116 36.3761 37.4181 41.3719 45.3274 58.9684 65.6662 108.7306 113.2345 130.0115 136.0205 137.1927 137.3198 140.3830 149.4859 149.6505 157.4583 177.6835 200.2125 200.7958 201.8040 211.9088 213.4985 225.6922 227.0586 272.5599 296.8473 305.2363 306.0738 341.7364 354.0159 377.4759 490.7083 528.1145 528.6933 563.5637 580.5718 580.7752 598.2862 599.8923 602.2511 634.8051 655.7255 674.4374 703.5214 739.6432 755.6460 765.5621 767.8923 838.6328 862.9525 948.6727 1016.2201 1050.8916 1086.6297 1173.8683 1186.1381 1287.5279 1289.3701 1310.6240 1310.8694 1318.2804 1329.5659 1502.3650 1504.6618 1505.7584 1506.9129 1683.7890 68.1517 53.8165 57.6171 62.2082 45.9289 66.7525 75.0761 66.0552 74.1934 51.9417 16.3875 22.6176 15.1348 59.3016 63.5315 63.6463 71.4318 60.6799 78.6769 78.4203 31.4835 14.1635 26.4555 64.5188 21.9094 57.0356 67.9749 69.8372 73.3203 16.9064 16.1685 12.2911 12.7255 14.3881 12.3676 14.6621 14.0946 13.7160 13.7068 13.2201 12.0470 12.0441 12.5544 12.4969 12.3945 13.2716 12.7843 13.4040 12.9473 12.2813 12.5615 12.3954 12.3944 14.2556 12.5864 13.3625 12.3897 12.7012 12.6326 12.2209 12.4151 12.0257 12.0249 12.0007 12.0014 12.0875 12.2798 12.0032 12.0022 12.0110 12.0017 13.1584 0.0014 0.0055 0.0072 0.0256 0.0203 0.0520 0.0619 0.0666 0.0898 0.1064 0.0416 0.1575 0.1143 0.5906 0.6925 0.7058 0.7936 0.7046 1.0359 1.0347 0.4599 0.2635 0.6248 1.5327 0.5257 1.5090 1.8255 2.0959 2.2272 0.7400 0.8394 0.6747 0.7024 0.9900 0.9132 1.2309 1.9996 2.2539 2.2573 2.4738 2.3924 2.3935 2.6477 2.6497 2.6487 3.1510 3.2387 3.5923 3.7756 3.9586 4.2260 4.2803 4.3060 5.9072 5.5224 7.0855 7.5385 8.2644 8.7883 9.9218 10.2913 11.7455 11.7784 12.1454 12.1507 12.3766 12.7897 15.9625 16.0100 16.0451 16.0571 21.9800 0.0001 0.0177 0.0131 0.0110 0.0001 0.0061 0.0002 0.0194 0.0101 0.0793 0.2311 0.9397 1.4719 0.4149 0.0166 1.1383 0.1019 0.4112 0.0001 0.0188 0.3865 1.0039 0.3487 0.0017 0.5663 0.0972 0.0031 0.0864 0.0014 0.2481 0.0127 0.1154 0.0053 0.7818 0.0396 24.3704 3.9051 0.8952 48.5283 6.6473 0.0004 0.0275 0.0791 23.3642 1.0378 37.6355 23.0930 1.9569 8.5759 4.9544 2.6734 0.0044 2.1258 11.6873 13.2654 0.0132 166.9260 9.6610 1790.9940 0.1494 13.1993 6.6409 313.5851 0.1045 9.5808 510.3288 22.1103 0.4334 3.4318 9.5831 1.3205 175.4940 35 35 35 35 35 35 35 35 35 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 -0.07 0.05 -0.28 0.07 -0.05 -0.28 0.07 -0.04 0.30 -0.07 0.04 0.30 0.08 -0.09 0.31 -0.08 0.09 0.31 -0.09 0.01 -0.33 0.09 -0.01 -0.33 -0.01 -0.06 -0.01 0.01 0.06 -0.01 0.00 0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.01 0.01 -0.04 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