Gaussian 09 GINC-KIMIK2065 CBGUSER 000293364 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:8,12,10,11,6,7,13,14,5,9,15,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:26O1OO1NC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s1s4;s6;s7;s10s11;s9;s13;s2s3s14;s6;s7;s8;s8;s8;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2219.inp" -scrdir="/scratch/" chk=000293364.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293364 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 9 15 26 15 5 8 9 6 7 10 16 11 17 18 19 20 13 12 21 12 22 23 14 24 15 25 1.2162 1.3754 0.9966 1.2092 1.4458 1.4845 1.4046 1.4068 1.4072 1.3956 1.0926 1.3967 1.0869 1.1049 1.1039 1.1034 1.5021 1.3988 1.0903 1.3979 1.0897 1.0878 1.333 1.0981 1.4793 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 8 4 4 6 5 5 10 5 5 11 4 4 4 18 18 19 1 1 4 6 6 12 7 7 12 10 10 11 9 9 14 13 13 15 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 8 9 9 6 7 7 10 16 16 11 17 17 18 19 20 19 20 20 4 13 13 12 21 21 12 22 22 11 23 23 14 24 24 15 25 25 3 14 14 112.5319 117.5532 121.9504 120.388 119.926 119.7151 120.3576 119.3774 120.4243 120.1827 119.3374 121.0479 119.6076 110.682 111.0552 111.3244 106.5425 108.4154 108.6587 122.482 121.6159 115.8799 120.5879 119.4558 119.9562 120.5859 119.505 119.908 119.7459 120.1033 120.1496 122.2852 114.6014 123.019 120.6915 123.9016 115.4014 120.107 109.5765 130.3115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 8 8 9 9 5 5 5 9 9 9 5 5 8 8 4 4 7 7 4 4 6 6 5 5 16 16 5 5 17 17 1 1 4 4 6 6 21 21 7 7 22 22 9 9 24 24 13 13 25 25 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 5 5 5 5 8 8 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 3 14 6 7 6 7 18 19 20 18 19 20 1 13 1 13 10 16 10 16 11 17 11 17 12 21 12 21 12 22 12 22 14 24 14 24 11 23 11 23 10 23 10 23 15 25 15 25 2 3 2 3 -1.4562 179.2708 145.0663 -34.5202 -38.7081 141.7055 -24.6157 -142.7437 96.0383 159.0968 40.9688 -80.2492 5.23 -176.4613 -178.6494 -0.3407 -178.9347 2.4988 0.6491 -177.9174 178.6144 -2.3593 -0.9703 178.0561 0.1549 -179.786 178.7249 -1.216 0.4929 -179.8826 -178.5476 1.0769 -87.5554 89.0104 94.12 -89.3142 -0.6296 179.7558 179.311 -0.3036 0.3011 179.9155 -179.3219 0.2925 177.2088 -1.8956 0.9332 -178.1712 -174.1663 6.6584 5.0108 -174.1644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 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= 6328 NPrTT= 32733 LenC2= 5610 LenP2D= 18919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.52D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00369 0.00670 0.00979 0.01033 0.01229 0.01919 0.02017 0.02028 0.02041 0.02062 0.02112 0.02119 0.02123 0.02129 0.02140 0.02236 0.02454 0.02979 0.04544 0.05189 0.07058 0.07529 0.13692 0.15370 0.15799 0.15884 0.15979 0.16004 0.16056 0.16095 0.16227 0.16241 0.16559 0.19735 0.21857 0.22019 0.22130 0.22701 0.24223 0.24895 0.25013 0.26194 0.27437 0.31837 0.32899 0.33142 0.33413 0.33794 0.34109 0.34363 0.34479 0.34788 0.34863 0.34979 0.35112 0.35649 0.36774 0.40112 0.41496 0.43135 0.45131 0.45902 0.46070 0.46784 0.48298 0.49850 0.56783 0.58859 0.69850 0.79962 0.98774 RFO step: Lambda=-2.45811689D-08. 1 2 3 0.00171603 0.00000216 0.00000000 0.00000194 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.40455 2.64977 1.88145 2.37449 2.73410 2.80975 2.66226 2.68424 2.68548 2.66657 2.06020 2.66614 2.06964 2.09037 2.08119 2.07846 2.83296 2.67147 2.07033 2.67053 2.07034 2.06968 2.57354 2.06894 2.79879 2.06801 1.90686 2.04603 2.11747 2.11890 2.12377 2.07719 2.08201 2.09021 2.09206 2.10080 2.10147 2.09904 2.08234 1.96414 1.93045 1.89515 1.90427 1.89564 1.87157 2.14622 2.10116 2.03552 2.11143 2.07774 2.09402 2.10023 2.08444 2.09847 2.08101 2.10148 2.10069 2.09620 2.12384 2.06261 2.10505 2.10815 2.06997 2.13275 1.93331 2.21713 -0.00223 3.14116 -2.51003 0.60917 0.67361 -2.49038 -1.74492 2.40337 0.35419 1.35459 -0.78030 -2.82948 -0.10635 3.00987 3.07904 -0.08792 3.11433 -0.04268 -0.00480 3.12137 -3.11355 0.05628 0.00619 -3.10717 0.00004 -3.13873 -3.12606 0.01836 -0.00278 -3.13410 3.11084 -0.02048 -0.06215 3.04373 3.10411 -0.07319 0.00339 -3.14159 -3.14105 -0.00284 -0.00201 -3.14022 3.12922 -0.00899 3.11727 -0.01849 0.01015 -3.12561 3.13908 -0.00061 -0.00822 3.13528 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00004 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -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 0.00001 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 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00006 0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00006 -0.00004 0.00007 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00005 0.00002 0.00000 0.00003 0.00011 0.00008 -0.00015 0.00008 -0.00002 -0.00006 0.00001 0.00006 -0.00007 0.00005 -0.00003 -0.00002 -0.00012 0.00002 0.00003 0.00005 0.00006 -0.00004 0.00000 0.00003 -0.00003 0.00004 -0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00010 0.00009 0.00003 0.00006 -0.00004 -0.00003 0.00004 -0.00005 0.00001 -0.00002 0.00002 0.00035 0.00055 -0.00061 -0.00042 -0.00226 -0.00226 -0.00223 -0.00129 -0.00129 -0.00127 0.00125 0.00127 0.00024 0.00026 0.00006 0.00007 -0.00014 -0.00012 -0.00008 -0.00004 0.00011 0.00015 0.00006 0.00011 0.00005 0.00009 0.00000 0.00005 -0.00004 0.00001 0.00064 0.00100 0.00063 0.00099 0.00005 0.00001 0.00000 -0.00004 -0.00008 -0.00004 -0.00013 -0.00009 0.00025 0.00020 -0.00009 -0.00015 0.00018 0.00023 0.00024 0.00028 -0.00004 0.00000 0.00000 -0.00003 -0.00005 0.00003 0.00001 -0.00003 -0.00005 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00013 -0.00018 0.00004 -0.00014 0.00012 0.00002 0.00003 0.00004 -0.00007 -0.00003 0.00001 0.00001 0.00004 0.00006 0.00002 0.00000 -0.00004 -0.00009 -0.00004 0.00008 -0.00004 -0.00005 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00024 0.00038 0.00077 0.00090 -0.00098 -0.00106 -0.00099 -0.00151 -0.00158 -0.00152 0.00016 0.00034 0.00071 0.00088 0.00015 0.00030 0.00001 0.00016 -0.00008 -0.00010 0.00005 0.00003 -0.00002 -0.00010 -0.00017 -0.00025 -0.00011 -0.00008 -0.00009 -0.00007 0.00081 0.00097 0.00064 0.00080 -0.00004 -0.00008 0.00004 0.00000 0.00010 0.00015 0.00008 0.00012 0.00014 0.00015 -0.00001 0.00000 0.00023 0.00023 0.00022 0.00022 -0.00003 0.00002 0.00000 -0.00004 -0.00004 0.00002 0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00008 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00024 -0.00011 -0.00011 -0.00006 0.00010 -0.00004 0.00004 0.00011 -0.00014 0.00002 -0.00001 -0.00001 -0.00008 0.00008 0.00005 0.00006 0.00002 -0.00013 -0.00004 0.00011 -0.00006 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00014 0.00011 0.00005 0.00004 -0.00003 -0.00001 0.00002 -0.00006 0.00003 -0.00002 0.00002 0.00059 0.00093 0.00015 0.00049 -0.00324 -0.00331 -0.00323 -0.00280 -0.00287 -0.00279 0.00142 0.00161 0.00095 0.00114 0.00021 0.00037 -0.00013 0.00004 -0.00016 -0.00014 0.00016 0.00018 0.00005 0.00001 -0.00012 -0.00016 -0.00011 -0.00003 -0.00013 -0.00005 0.00146 0.00198 0.00128 0.00180 0.00001 -0.00008 0.00004 -0.00004 0.00002 0.00011 -0.00006 0.00003 0.00040 0.00035 -0.00010 -0.00015 0.00041 0.00046 0.00046 0.00051 2.40452 2.64979 1.88145 2.37445 2.73406 2.80977 2.66229 2.68420 2.68549 2.66656 2.06021 2.66613 2.06965 2.09032 2.08127 2.07841 2.83299 2.67147 2.07032 2.67054 2.07034 2.06968 2.57354 2.06890 2.79879 2.06802 1.90688 2.04627 2.11737 2.11878 2.12371 2.07730 2.08197 2.09025 2.09217 2.10066 2.10149 2.09902 2.08233 1.96406 1.93053 1.89519 1.90433 1.89566 1.87144 2.14618 2.10127 2.03546 2.11142 2.07772 2.09404 2.10023 2.08445 2.09847 2.08099 2.10148 2.10070 2.09605 2.12396 2.06266 2.10509 2.10812 2.06996 2.13277 1.93325 2.21716 -0.00225 3.14118 -2.50943 0.61010 0.67376 -2.48989 -1.74816 2.40006 0.35097 1.35179 -0.78317 -2.83226 -0.10493 3.01148 3.07999 -0.08678 3.11454 -0.04231 -0.00493 3.12140 -3.11372 0.05614 0.00635 -3.10698 0.00008 -3.13872 -3.12618 0.01820 -0.00289 -3.13413 3.11071 -0.02053 -0.06070 3.04570 3.10539 -0.07140 0.00340 3.14152 -3.14100 -0.00289 -0.00199 -3.14011 3.12916 -0.00896 3.11767 -0.01814 0.01005 -3.12576 3.13949 -0.00015 -0.00776 3.13578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.008152 0.001716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.853312e-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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 14 14 9 15 26 15 5 8 9 6 7 10 16 11 17 18 19 20 13 12 21 12 22 23 14 24 15 25 1.2724 1.4022 0.9956 1.2565 1.4468 1.4869 1.4088 1.4204 1.4211 1.4111 1.0902 1.4109 1.0952 1.1062 1.1013 1.0999 1.4991 1.4137 1.0956 1.4132 1.0956 1.0952 1.3619 1.0948 1.4811 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 5 5 8 4 4 6 5 5 10 5 5 11 4 4 4 18 18 19 1 1 4 6 6 12 7 7 12 10 10 11 9 9 14 13 13 15 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 8 9 9 6 7 7 10 16 16 11 17 17 18 19 20 19 20 20 4 13 13 12 21 21 12 22 22 11 23 23 14 24 24 15 25 25 3 14 14 109.2549 117.2289 121.3222 121.4038 121.6829 119.0144 119.2904 119.7604 119.8664 120.3672 120.4052 120.266 119.3093 112.5372 110.6065 108.584 109.1066 108.6122 107.2332 122.9695 120.3878 116.6266 120.9758 119.0455 119.9785 120.3342 119.4296 120.2336 119.2329 120.4061 120.3607 120.1031 121.6872 118.1791 120.6107 120.788 118.6006 122.1975 110.7702 127.0322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 8 8 9 9 5 5 5 9 9 9 5 5 8 8 4 4 7 7 4 4 6 6 5 5 16 16 5 5 17 17 1 1 4 4 6 6 21 21 7 7 22 22 9 9 24 24 13 13 25 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 15 15 5 5 5 5 8 8 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 3 14 6 7 6 7 18 19 20 18 19 20 1 13 1 13 10 16 10 16 11 17 11 17 12 21 12 21 12 22 12 22 14 24 14 24 11 23 11 23 10 23 10 23 15 25 15 25 2 3 2 -0.1278 179.9754 -143.8139 34.9029 38.5949 -142.6883 -99.9768 137.7032 20.2938 77.6123 -44.7076 -162.1171 -6.0934 172.4531 176.4161 -5.0374 178.4382 -2.4454 -0.2752 178.8412 -178.3935 3.2245 0.3545 -178.0275 0.0021 -179.8361 -179.1098 1.052 -0.1594 -179.5707 178.238 -1.1733 -3.5612 174.3928 177.8525 -4.1936 0.1945 180.0004 -179.9688 -0.1629 -0.1154 -179.9213 179.2911 -0.5149 178.6067 -1.0591 0.5818 -179.084 179.8558 -0.0348 -0.4712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 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0.00015 0.00005 0.00004 0.01115 0.00063 -0.00564 -0.00027 0.00102 -0.01271 -0.00974 -0.00310 -0.02111 0.04299 -0.05227 0.02770 0.06492 -0.02479 0.02825 0.00586 -0.04802 -0.00527 0.02197 -0.03179 0.01114 0.00374 0.00514 0.05124 -0.01975 -0.01513 0.00366 0.03208 -0.09058 0.01514 0.00049 -0.00152 0.00074 -0.00051 0.00002 0.01771 0.00697 -0.02276 0.00878 0.00557 0.04150 -0.00236 0.08949 0.17652 1.36374 -0.02313 -0.20935 -0.02372 -0.04409 0.04939 -0.03503 0.00912 0.11202 -0.05868 0.32287 0.56178 -0.14518 -0.03669 0.58005 -0.37197 -0.08273 -0.14061 0.01113 0.14817 0.19793 0.03245 -0.00757 0.13408 0.20758 -0.03750 0.10575 0.01103 -0.40788 -0.11085 0.32256 0.15291 0.16264 0.09177 -0.02687 0.32698 -0.09788 -0.05083 -0.15840 0.41768 0.11478 0.31277 -0.18149 0.12107 0.11406 0.14589 -0.11788 0.09177 -0.03145 0.07820 0.01363 -0.23350 0.02424 -0.23723 -0.14313 0.01332 -0.07389 -0.07199 -0.00282 0.02487 -0.23572 0.08513 -0.14108 -0.00198 0.00607 0.15999 0.80688 -0.36573 0.63889 0.97474 -0.75548 -0.02193 -0.26974 0.16310 -1.17278 0.38330 -0.74817 0.29502 0.26587 0.00613 0.00942 0.02206 0.25939 -0.02646 0.20571 0.07203 -0.10818 -0.05737 -0.07333 -0.28807 -0.26384 0.30435 0.37251 -0.05197 0.07142 0.22384 0.09198 0.34037 -0.00957 0.00240 0.05678 0.00422 0.02322 0.00005 0.00539 0.00401 -0.00307 0.05191 -0.00184 0.00313 -0.00286 0.00373 0.00632 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13245 0.85922 0.97328 0.84272 1.29574 1.08252 1.03083 0.40255 0.20917 0.36717 1.13231 0.85943 0.95084 0.87875 1.04836 1.25539 1.16072 0.26225 0.50699 0.37308 1.13245 0.85924 0.97474 0.82617 1.22743 1.03434 1.15011 0.36932 0.34510 0.29527 1.15920 0.83102 0.81855 0.73609 0.95893 0.94854 1.16829 0.10598 0.06364 0.45201 1.17439 0.81409 0.76472 0.31284 0.79889 0.90351 0.87316 -0.10987 0.01087 -0.00361 1.17435 0.81405 0.75550 0.52703 0.92776 0.86365 0.83880 0.05249 0.15825 0.21148 1.17433 0.81408 0.75119 0.52581 0.92405 0.87682 0.84077 0.05515 0.21863 0.18793 1.17425 0.81437 0.73232 0.72417 0.95594 0.77556 0.95643 0.20670 0.09104 0.22296 1.17444 0.81400 0.79038 0.25706 0.90352 0.86302 0.76075 0.09331 0.07619 0.16136 1.17439 0.81410 0.75605 0.52259 0.91778 0.86488 0.83858 0.01267 0.18145 0.14978 1.17438 0.81412 0.75523 0.51648 0.91690 0.85929 0.84637 0.03335 0.12368 0.18377 1.17438 0.81415 0.75539 0.51847 0.93685 0.85069 0.83655 0.15432 0.09030 0.11706 1.17441 0.81389 0.76152 0.53013 0.91009 0.73449 0.95881 0.07095 0.20809 0.09859 1.17437 0.81409 0.76069 0.49397 0.87745 0.79344 0.95776 0.06365 0.21775 0.10079 1.17457 0.81400 0.81091 0.18721 0.91200 0.76401 0.80415 0.13005 0.15479 0.08004 0.51023 0.21129 0.51997 0.23317 0.50905 0.23905 0.51108 0.23257 0.51246 0.24617 0.51818 0.24868 0.51889 0.25107 0.51916 0.24646 0.50561 0.21387 0.50680 0.21778 0.47029 0.14848 -1.0571 3.2387 1.2525 3.6298 -78.2194 -89.1027 -86.4016 0.5424 6.4826 3.7884 6.3552 -4.5282 -1.8270 0.5424 6.4826 3.7884 13.3189 11.6016 10.7869 -7.8948 -19.1050 67.0283 -1.3171 -1.3096 7.4974 -4.1745 -4272.2147 -559.0903 -378.7843 -94.0045 244.8894 -131.0696 -66.0598 -81.3181 -57.8885 -935.9874 -924.7937 -144.3071 89.0502 -4.5295 -46.3647 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 0 194.12259999999992 AuxInfo=1/0/N:8,12,10,11,6,7,13,14,5,9,15,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:26O1OO1NC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s1s4;s6;s7;s10s11;s9;s13;s2s3s14;s6;s7;s8;s8;s8;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.995979 0.000000 5.151101 2.328654 0.000000 2.356878 6.085308 5.265384 0.000000 2.860962 7.332765 6.682379 1.446823 0.000000 2.834303 7.716089 7.438111 2.503942 1.420439 0.000000 4.155110 8.427019 7.548859 2.471300 1.421096 2.451997 0.000000 3.704821 6.420559 5.068883 1.486855 2.504515 3.747494 2.920530 0.000000 1.272432 4.847227 4.432878 1.408808 2.489429 3.031915 3.687815 2.525555 0.000000 4.109571 9.069554 8.829650 3.785566 2.449215 1.411090 2.816164 4.885713 4.411029 0.000000 5.110059 9.680644 8.924884 3.769279 2.457545 2.830178 1.410862 4.292056 4.886841 2.438621 0.000000 5.100675 9.976114 9.504085 4.290058 2.843824 2.458261 2.449805 5.117479 5.187584 1.413680 1.413186 0.000000 2.407566 3.647513 2.936145 2.474924 3.825244 4.508679 4.856479 2.858619 1.499139 5.896049 6.167909 6.615255 0.000000 2.827882 2.373307 2.452344 3.722357 4.962309 5.415738 6.075203 4.217582 2.479931 6.789535 7.326422 7.643113 1.361860 0.000000 4.307752 1.402197 1.256526 4.944616 6.281185 6.843689 7.297482 5.109421 3.851903 8.229115 8.610599 9.030438 2.470282 1.481055 0.000000 2.304295 7.113941 7.087495 2.738581 2.179112 1.090211 3.441094 4.083603 2.792843 2.176043 3.920300 3.445143 4.216163 4.919805 6.369854 0.000000 4.659463 8.426902 7.296880 2.694545 2.188125 3.448214 1.095208 2.638868 3.957156 3.911013 2.168600 3.436235 4.858488 6.139379 7.211984 4.352243 0.000000 4.183298 6.427496 4.895996 2.166828 3.126305 4.481403 3.237382 1.106174 2.993026 5.555572 4.620836 5.625772 3.048114 4.357767 5.080940 4.888287 2.629181 0.000000 3.966578 5.955739 4.485267 2.139223 3.333648 4.377460 3.942646 1.101321 2.747933 5.603770 5.276153 5.989785 2.653988 3.915751 4.628622 4.490056 3.719870 1.798349 0.000000 4.449413 7.486040 6.101160 2.112537 2.544182 3.761777 2.592142 1.099872 3.395753 4.678779 3.812256 4.711717 3.919773 5.271849 6.177973 4.282892 2.289235 1.791635 1.772105 0.000000 4.579279 9.528188 9.502355 4.666381 3.436885 2.166235 3.911712 5.838057 5.095457 1.095569 3.433824 2.178656 6.581873 7.339208 8.804450 2.494258 5.006552 6.560591 6.465341 5.661343 0.000000 6.111385 10.539649 9.654781 4.640131 3.445596 3.925690 2.170209 4.935683 5.813685 3.435592 1.095579 2.180955 7.007369 8.202741 9.426951 5.015771 2.485386 5.104952 5.953259 4.353090 4.345479 0.000000 6.098202 11.020204 10.593866 5.385243 3.939051 3.449729 3.443271 6.178929 6.260800 2.182955 2.182024 1.095229 7.700030 8.702712 10.102863 4.348944 4.340223 6.663275 7.052173 5.707878 2.515438 2.518429 0.000000 3.390433 4.015224 2.609672 2.726562 4.163867 5.085429 4.976335 2.501102 2.273847 6.445554 6.363342 7.001453 1.094834 2.112232 2.651192 4.951398 4.757248 2.482063 2.125307 3.572940 7.230705 7.095823 8.095527 0.000000 2.519316 2.526580 3.388762 4.088536 5.119820 5.304542 6.332475 4.886095 2.697700 6.616722 7.464694 7.596098 2.139616 1.094345 2.223254 4.663252 6.557353 5.121959 4.688568 5.888092 7.028726 8.401762 8.609775 3.094892 0.000000 5.953057 0.995622 2.403220 6.885406 8.184566 8.637454 9.229941 7.071524 5.714752 10.004010 10.519149 10.876688 4.413970 3.239246 1.969309 8.059726 9.153717 7.005302 6.539432 8.134163 10.488854 11.345752 11.931780 4.595900 3.512420 0.000000 1.8977600 0.2300124 0.2095249 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= 167 167 167 167 167 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 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 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= 6328 NPrTT= 32733 LenC2= 5568 LenP2D= 18723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.04D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -704.951352738944 -705.027127598037 -0.075774859093 -705.066713961162 -0.039586363125 -704.489066223974 0.577647737188 -705.237579707291 -0.748513483317 -705.258073247023 -0.020493539732 -705.276620882789 -0.018547635766 -705.280905249645 -0.004284366856 -705.281177980698 -0.000272731053 -705.281207780942 -0.000029800244 -705.281210520159 -0.000002739217 -705.281169425393 0.000041094766 -705.281169452809 -0.000000027416 -705.281169634920 -0.000000182111 -705.281169706927 -0.000000072007 -705.281169733597 -0.000000026670 -705.281169735064 -0.000000001467 -705.281169735110 -0.000000000045 -705.281169735147 -0.000000000037 -705.281169735118 0.000000000029 -705.281169735 20 7.026297261411e+02 -3.462376359340e+03 1.146911889282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.15913469e-01 1.27421623e+00 4.92773083e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.009727062 -0.073617666 -0.005329314 0.008660467 -0.006440406 0.031368523 0.024189530 0.023776541 -0.064257067 -0.001778331 0.011712166 0.000113888 0.016051364 0.000023730 -0.002836623 0.005121339 -0.006708279 -0.007117517 0.003319563 0.002712686 0.000455082 0.000651598 0.001861085 0.000262859 0.003391453 0.062958539 0.004231228 -0.004554319 -0.007243895 -0.004843589 -0.006149134 0.006316251 0.006715476 -0.010484606 -0.002339603 0.001381951 -0.020721435 0.001787306 -0.019335545 0.017620072 0.001030571 0.016261408 -0.021753670 -0.017811756 0.040125594 -0.001021943 0.002024953 0.000569933 0.003106947 0.003714871 0.002462707 -0.000467950 -0.004130353 0.000287120 0.001039024 -0.002036793 0.001472422 0.001502304 0.002058076 0.000965189 -0.001472081 -0.002486707 -0.002140663 -0.002145273 0.002258904 0.002757199 -0.005051356 -0.000899018 0.000794131 0.006194429 0.001103485 0.001430600 -0.001664946 0.000026573 -0.002221435 -0.003855983 0.000348737 -0.003573556 0.073617666 0.016324958 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -705.298139576887 -705.298160276435 -0.000020699548 -705.298160341709 -0.000000065274 -705.298160333168 0.000000008541 -705.298160424163 -0.000000090995 -705.298160431240 -0.000000007077 -705.298160431391 -0.000000000151 -705.298160431390 0.000000000000 -705.298160431424 -0.000000000033 -705.298160431 9 7.019230563657e+02 -3.435268578331e+03 1.133844788048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819062 -18.773928 -18.742906 -14.060028 -10.047670 -10.015759 -9.958761 -9.950062 -9.941938 -9.939171 -9.916655 -9.914891 -9.911329 -9.910949 -9.908548 -1.023109 -0.957748 -0.942729 -0.876096 -0.779483 -0.747687 -0.691527 -0.685046 -0.662091 -0.636954 -0.584047 -0.554950 -0.532476 -0.498947 -0.489201 -0.471124 -0.441919 -0.432473 -0.429129 -0.419806 -0.406108 -0.405124 -0.398882 -0.384245 -0.378921 -0.367496 -0.360996 -0.352189 -0.339240 -0.331450 -0.323016 -0.311241 -0.285516 -0.268767 -0.253179 -0.244190 -0.233928 -0.214338 -0.203329 -0.126089 -0.046687 -0.042760 -0.016962 0.034169 0.036228 0.060182 0.081855 0.086013 0.093520 0.110074 0.117239 0.127313 0.135333 0.137391 0.142448 0.145798 0.161315 0.174547 0.177063 0.192876 0.210129 0.213660 0.222072 0.228546 0.233596 0.260328 0.264333 0.267246 0.278544 0.282188 0.288260 0.290310 0.310975 0.327641 0.332063 0.336957 0.344010 0.359195 0.360704 0.372474 0.374594 0.380957 0.386341 0.392554 0.398623 0.402909 0.415719 0.422813 0.430047 0.437827 0.448188 0.452111 0.465766 0.483295 0.500754 0.511602 0.515365 0.557347 0.561494 0.594360 0.601554 0.613082 0.623935 0.634710 0.640739 0.649758 0.662557 0.700836 0.733172 0.735286 0.764260 0.771692 0.788531 0.797902 0.842454 0.858285 0.867043 0.893670 0.901619 0.923300 0.935052 0.943064 0.968837 0.999132 1.004219 1.022522 1.028968 1.068864 1.085807 1.095113 1.126941 1.169307 1.208115 1.275109 1.310923 1.320827 1.339219 1.481722 1.515583 1.556706 1.676284 1.709923 22.265807 22.331214 22.442630 22.526760 22.534789 22.551340 22.554234 22.626259 22.668606 22.706832 22.765296 31.525370 41.444835 41.524253 41.554773 29.116118 29.117392 29.117346 22.046259 15.957696 15.957935 15.957227 15.957169 15.953582 15.954026 15.954703 15.955869 15.955716 15.956154 15.954574 2.510524 2.409557 2.848845 2.089276 1.531377 1.663931 1.622514 1.602029 1.655280 1.699943 1.698990 1.478626 1.685051 1.539551 1.204097 1.352117 1.416416 1.169418 2.016859 1.869533 1.374183 1.515077 1.405256 1.489433 1.247405 1.424692 1.357947 2.191558 1.940976 1.167825 1.494133 1.361365 2.263268 1.475983 1.661018 2.418106 1.206520 2.237567 1.753516 1.804552 1.619663 1.421694 2.130480 1.579012 1.972606 1.566544 1.239781 1.308629 1.714595 1.583144 1.357375 1.340412 1.554154 1.191968 1.315271 2.276408 1.409171 1.638168 1.880257 1.388932 1.395338 1.304030 1.326516 1.435614 1.635341 1.331244 1.305540 1.657132 1.730180 1.732802 1.402664 1.332628 1.393801 1.722609 2.240188 1.432287 1.499262 1.902079 1.907028 1.617607 1.540022 1.646555 1.983238 1.695299 1.904759 2.391355 1.739133 1.668972 1.878344 1.890082 2.239061 2.039922 1.964676 1.750580 2.761323 1.861067 2.339168 2.258857 2.910974 2.457891 2.153203 2.927844 2.551939 2.617352 2.029406 2.120835 2.102188 2.910331 2.614263 2.662719 2.609997 2.654022 2.647352 2.781281 2.593214 2.724258 2.889588 2.949020 2.912457 2.816688 2.857695 2.827484 2.876564 2.832834 2.917641 2.810224 2.939887 2.839593 2.661130 2.757167 2.626059 2.633114 2.647338 2.698665 2.878225 2.709617 2.777006 2.993534 4.066447 4.788873 5.164985 5.174498 57.408917 57.410232 57.403702 57.391579 57.401400 57.399198 57.399711 57.391745 57.396291 57.396698 57.381379 80.070507 105.854850 105.842410 105.844887 7.019230563657D+02 PT4574.900S 2018-04-23T23:10:12.000+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 O O O N C C C C C C C C C C C H H H H H H H H H H H -0.195654 -0.428113 -0.214160 -0.242257 0.461016 -0.323355 -0.368758 -0.653754 0.105970 -0.232255 -0.223558 -0.248161 -0.260983 -0.253954 0.168285 0.278477 0.246858 0.251897 0.256357 0.241371 0.233146 0.230041 0.234374 0.280519 0.275425 0.381227 0.00000 -10.01576 -9.95876 -9.95006 -9.94194 -9.93917 -9.91666 -9.91489 -9.91133 -9.91095 -9.90855 -1.02311 -0.95775 -0.94273 -0.87610 -0.77948 -0.74769 -0.69153 -0.68505 -0.66209 -0.63695 -0.58405 -0.55495 -0.53248 -0.49895 -0.48920 -0.47112 -0.44192 -0.43247 -0.42913 -0.41981 -0.40611 -0.40512 -0.39888 -0.38424 -0.37892 -0.36750 -0.36100 -0.35219 -0.33924 -0.33145 -0.32302 -0.31124 -0.28552 -0.26877 -0.25318 -0.24419 -0.23393 -0.21434 -0.20333 -0.12609 -0.04669 -0.04276 -0.01696 0.03417 0.03623 0.06018 0.08186 0.08601 0.09352 0.11007 0.11724 0.12731 0.13533 0.13739 0.14245 0.14580 0.16131 0.17455 0.17706 0.19288 0.21013 0.21366 0.22207 0.22855 0.23360 0.26033 0.26433 0.26725 0.27854 0.28219 0.28826 0.29031 0.31097 0.32764 0.33206 0.33696 0.34401 0.35920 0.36070 0.37247 0.37459 0.38096 0.38634 0.39255 0.39862 0.40291 0.41572 0.42281 0.43005 0.43783 0.44819 0.45211 0.46577 0.48330 0.50075 0.51160 0.51536 0.55735 0.56149 0.59436 0.60155 0.61308 0.62394 0.63471 0.64074 0.64976 0.66256 0.70084 0.73317 0.73529 0.76426 0.77169 0.78853 0.79790 0.84245 0.85828 0.86704 0.89367 0.90162 0.92330 0.93505 0.94306 0.96884 0.99913 1.00422 1.02252 1.02897 1.06886 1.08581 1.09511 1.12694 1.16931 1.20812 1.27511 1.31092 1.32083 1.33922 1.48172 1.51558 1.55671 1.67628 1.70992 22.26581 22.33121 22.44263 22.52676 22.53479 22.55134 22.55423 22.62626 22.66861 22.70683 22.76530 31.52537 41.44484 41.52425 41.55477 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81906 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13252 0.85918 0.97333 0.86477 1.31603 1.02657 1.03181 0.45081 0.23743 0.36921 1.13238 0.85935 0.95622 0.89259 1.00120 1.18435 1.25349 0.21481 0.41394 0.50796 1.13255 0.85916 0.97771 0.85294 1.28958 1.05468 1.02686 0.44557 0.23746 0.37168 1.15921 0.83101 0.81733 0.74961 0.95866 0.98110 1.12892 0.11092 0.11615 0.39354 1.17441 0.81410 0.76339 0.33144 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0.50264 0.20311 0.47293 0.14537 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 O O O N C C C C C C C C C C C H H H H H H H H H H H -0.261669 -0.416296 -0.248177 -0.246440 0.439350 -0.322982 -0.368991 -0.682459 0.201200 -0.222988 -0.223397 -0.245501 -0.223895 -0.252529 0.164564 0.284701 0.242580 0.242707 0.253199 0.259128 0.229466 0.227715 0.231472 0.263295 0.294246 0.381698 0.00000 -5.05902263e-01 9.34235069e-01 4.42811043e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2859 2.3746 1.1255 2.9256 -73.0094 -86.2677 -90.0392 -4.9519 -0.1739 -2.7208 10.0960 -3.1623 -6.9338 -4.9519 -0.1739 -2.7208 42.7751 -8.6400 23.3541 -42.2726 -41.9014 -19.6900 10.1216 0.2250 11.7786 0.2430 -4242.3999 -678.5986 -184.7909 -205.8403 -30.1629 -76.7115 -51.9218 -21.9959 -36.7427 -1099.4317 -982.2957 -148.6308 -60.1684 -3.6651 -27.5116 0 -705.2981604 7.468E-9 1.417E-5 7.5061628,-2.3510802,-5.1550826,-3.6816047,-0.1292535,-2.0228336 C01 [X(C11H11N1O3)] -0.5059023 0.9342351 0.442811 @ -0.000006032 0.000004259 0.000002584 0.000001088 0.000000452 -0.000002776 -0.000008653 -0.000020415 0.000001557 -0.000051668 0.000012532 -0.000028130 0.000026883 0.000017232 0.000044248 0.000002434 0.000014830 -0.000036010 0.000000238 -0.000013403 -0.000000614 0.000022253 -0.000003652 -0.000025074 0.000021995 -0.000019087 -0.000009104 0.000016133 -0.000014530 0.000002105 -0.000003111 -0.000010653 -0.000000951 -0.000010953 0.000007574 0.000000335 -0.000000822 0.000025087 0.000001180 -0.000009030 -0.000008274 0.000003238 0.000013684 0.000039671 0.000002253 -0.000007792 -0.000011051 0.000013130 -0.000012415 -0.000001419 0.000002098 -0.000002334 -0.000011037 0.000005148 -0.000002524 -0.000002448 0.000021014 0.000001803 0.000002461 0.000005603 0.000005242 -0.000004331 -0.000005140 -0.000000519 -0.000000948 0.000002548 0.000003321 -0.000004170 -0.000004202 -0.000003438 -0.000003891 0.000005449 0.000005230 0.000002079 0.000000501 -0.000001010 0.000003132 -0.000000991 194.12259999999992 AuxInfo=1/0/N:8,12,10,11,6,7,13,14,5,9,15,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:26O1OO1NC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s1s4;s6;s7;s10s11;s9;s13;s2s3s14;s6;s7;s8;s8;s8;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000293364 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:8,12,10,11,6,7,13,14,5,9,15,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:26O1OO1NC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s1s4;s6;s7;s10s11;s9;s13;s2s3s14;s6;s7;s8;s8;s8;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15465.inp" -scrdir="/scratch/" chk=000293364-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 000293364 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000035 0.119333 0.033756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.252468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 894.2025848118 172 404 172 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:8,12,10,11,6,7,13,14,5,9,15,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:26O1OO1NC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s1s4;s6;s7;s10s11;s9;s13;s2s3s14;s6;s7;s8;s8;s8;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.995980 0.000000 5.151100 2.328655 0.000000 2.356878 6.085308 5.265384 0.000000 2.860962 7.332765 6.682379 1.446824 0.000000 2.834303 7.716089 7.438110 2.503941 1.420438 0.000000 4.155110 8.427020 7.548859 2.471300 1.421096 2.451997 0.000000 3.704821 6.420560 5.068883 1.486855 2.504516 3.747494 2.920530 0.000000 1.272431 4.847227 4.432878 1.408809 2.489430 3.031915 3.687816 2.525556 0.000000 4.109571 9.069554 8.829649 3.785565 2.449214 1.411089 2.816164 4.885712 4.411029 0.000000 5.110059 9.680644 8.924883 3.769278 2.457544 2.830178 1.410862 4.292056 4.886841 2.438621 0.000000 5.100675 9.976115 9.504085 4.290058 2.843824 2.458261 2.449805 5.117479 5.187585 1.413681 1.413186 0.000000 2.407566 3.647513 2.936145 2.474924 3.825244 4.508678 4.856479 2.858619 1.499139 5.896048 6.167908 6.615254 0.000000 2.827883 2.373307 2.452343 3.722357 4.962309 5.415738 6.075203 4.217582 2.479931 6.789535 7.326421 7.643113 1.361860 0.000000 4.307753 1.402197 1.256526 4.944617 6.281186 6.843689 7.297483 5.109421 3.851903 8.229115 8.610599 9.030439 2.470283 1.481055 0.000000 2.304295 7.113941 7.087494 2.738581 2.179111 1.090211 3.441093 4.083602 2.792843 2.176043 3.920299 3.445143 4.216163 4.919805 6.369854 0.000000 4.659463 8.426902 7.296879 2.694545 2.188125 3.448214 1.095208 2.638868 3.957156 3.911013 2.168599 3.436235 4.858487 6.139379 7.211985 4.352243 0.000000 4.183298 6.427496 4.895996 2.166828 3.126305 4.481403 3.237382 1.106173 2.993026 5.555571 4.620836 5.625772 3.048114 4.357767 5.080940 4.888287 2.629181 0.000000 3.966578 5.955739 4.485266 2.139224 3.333649 4.377460 3.942646 1.101322 2.747934 5.603769 5.276153 5.989785 2.653988 3.915751 4.628622 4.490056 3.719871 1.798349 0.000000 4.449413 7.486040 6.101159 2.112537 2.544182 3.761777 2.592142 1.099872 3.395753 4.678778 3.812256 4.711717 3.919772 5.271849 6.177974 4.282892 2.289235 1.791635 1.772105 0.000000 4.579279 9.528188 9.502355 4.666381 3.436885 2.166235 3.911712 5.838057 5.095457 1.095569 3.433824 2.178656 6.581873 7.339208 8.804451 2.494258 5.006552 6.560591 6.465341 5.661343 0.000000 6.111385 10.539649 9.654780 4.640131 3.445596 3.925690 2.170209 4.935683 5.813685 3.435592 1.095580 2.180955 7.007369 8.202741 9.426951 5.015771 2.485386 5.104952 5.953260 4.353090 4.345479 0.000000 6.098202 11.020204 10.593866 5.385243 3.939051 3.449729 3.443271 6.178929 6.260800 2.182956 2.182024 1.095229 7.700029 8.702713 10.102863 4.348943 4.340223 6.663275 7.052173 5.707878 2.515439 2.518429 0.000000 3.390433 4.015225 2.609672 2.726562 4.163868 5.085428 4.976335 2.501102 2.273847 6.445553 6.363341 7.001453 1.094834 2.112232 2.651192 4.951398 4.757247 2.482063 2.125307 3.572939 7.230705 7.095823 8.095527 0.000000 2.519316 2.526580 3.388762 4.088536 5.119820 5.304542 6.332475 4.886095 2.697699 6.616721 7.464694 7.596098 2.139616 1.094345 2.223254 4.663252 6.557353 5.121959 4.688568 5.888091 7.028726 8.401763 8.609775 3.094891 0.000000 5.953057 0.995621 2.403221 6.885406 8.184566 8.637454 9.229941 7.071524 5.714751 10.004009 10.519148 10.876688 4.413970 3.239246 1.969309 8.059726 9.153717 7.005303 6.539432 8.134163 10.488853 11.345752 11.931781 4.595901 3.512420 0.000000 C11H11NO3 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 0 194.12259999999992 AuxInfo=1/0/N:8,12,10,11,6,7,13,14,5,9,15,4,1,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:26O1OO1NC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s4;s1s4;s6;s7;s10s11;s9;s13;s2s3s14;s6;s7;s8;s8;s8;s10;s11;s12;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8977601 0.2300124 0.2095249 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= 6328 NPrTT= 32733 LenC2= 5568 LenP2D= 18723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.04D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -704.965388821782 -705.025420959475 -0.060032137693 -705.076435787599 -0.051014828124 -703.553818722104 1.522617065495 -705.090699955000 -1.536881232896 -705.179251933927 -0.088551978927 -705.259323283836 -0.080071349909 -705.293180025238 -0.033856741402 -705.297095386445 -0.003915361207 -705.298081635713 -0.000986249267 -705.298145063372 -0.000063427659 -705.298149599420 -0.000004536048 -705.298124301831 0.000025297589 -705.298123655421 0.000000646410 -705.298124605617 -0.000000950195 -705.298124604118 0.000000001499 -705.298124639249 -0.000000035132 -705.298124642153 -0.000000002904 -705.298124642410 -0.000000000257 -705.298124642432 -0.000000000022 -705.298124642450 -0.000000000018 -705.298124642 21 7.019233034925e+02 -3.435269025765e+03 1.133845012818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281481. 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= 14878 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= 7.87D-15 1.23D-09 XBig12= 6.73D+02 1.52D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.87D-15 1.23D-09 XBig12= 1.80D+02 2.20D+00. 78 vectors produced by pass 2 Test12= 7.87D-15 1.23D-09 XBig12= 5.87D-01 1.33D-01. 78 vectors produced by pass 3 Test12= 7.87D-15 1.23D-09 XBig12= 5.21D-04 2.58D-03. 59 vectors produced by pass 4 Test12= 7.87D-15 1.23D-09 XBig12= 8.74D-08 2.79D-05. 8 vectors produced by pass 5 Test12= 7.87D-15 1.23D-09 XBig12= 5.21D-12 2.20D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.23D-09 XBig12= 1.02D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.060 -5.021 132.184 3.808 -7.065 66.585 426.445 -27.859 306.393 8.501 -16.502 108.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1142.800S 2018-04-23T23:15:08.000+02:00 -18.81906 -18.77393 -18.74291 -14.06003 -10.04767 -10.01576 -9.95875 -9.95006 -9.94193 -9.93917 -9.91664 -9.91488 -9.91132 -9.91094 -9.90854 -1.02311 -0.95775 -0.94273 -0.87610 -0.77947 -0.74768 -0.69152 -0.68504 -0.66209 -0.63695 -0.58405 -0.55495 -0.53247 -0.49894 -0.48920 -0.47112 -0.44192 -0.43247 -0.42913 -0.41981 -0.40611 -0.40512 -0.39888 -0.38424 -0.37892 -0.36750 -0.36100 -0.35219 -0.33924 -0.33143 -0.32301 -0.31124 -0.28552 -0.26876 -0.25318 -0.24419 -0.23393 -0.21434 -0.20333 -0.12609 -0.04668 -0.04276 -0.01696 0.03417 0.03624 0.06019 0.08186 0.08604 0.09353 0.11007 0.11725 0.12732 0.13534 0.13740 0.14245 0.14580 0.16132 0.17455 0.17707 0.19287 0.21014 0.21367 0.22208 0.22857 0.23361 0.26035 0.26435 0.26727 0.27858 0.28221 0.28827 0.29037 0.31098 0.32766 0.33207 0.33698 0.34404 0.35920 0.36072 0.37249 0.37460 0.38101 0.38635 0.39259 0.39874 0.40292 0.41574 0.42289 0.43005 0.43783 0.44820 0.45210 0.46577 0.48331 0.50075 0.51159 0.51538 0.55735 0.56149 0.59435 0.60156 0.61309 0.62391 0.63470 0.64067 0.64970 0.66254 0.70084 0.73316 0.73526 0.76426 0.77171 0.78855 0.79791 0.84247 0.85830 0.86706 0.89368 0.90162 0.92331 0.93510 0.94307 0.96884 0.99912 1.00420 1.02253 1.02897 1.06887 1.08582 1.09513 1.12696 1.16931 1.20813 1.27512 1.31093 1.32084 1.33925 1.48173 1.51559 1.55672 1.67628 1.70993 22.26581 22.33122 22.44263 22.52675 22.53480 22.55134 22.55423 22.62627 22.66861 22.70683 22.76530 31.52537 41.44483 41.52425 41.55477 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 O O O N C C C C C C C C C C C H H H H H H H H H H H -0.261673 -0.416293 -0.248187 -0.246416 0.439595 -0.323174 -0.368919 -0.682399 0.201091 -0.222960 -0.223468 -0.245481 -0.223834 -0.252492 0.164580 0.284739 0.242541 0.242685 0.253176 0.259116 0.229453 0.227736 0.231450 0.263225 0.294218 0.381692 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 O O O N C C C C C C C C C C C -0.261673 -0.034601 -0.248187 -0.246416 0.439595 -0.038436 -0.126377 0.072577 0.201091 0.006493 0.004268 -0.014031 0.039390 0.041726 0.164580 0.00000 -4.78273426e-01 1.00469629e+00 2.94403272e-01 2.55060034e+02 -5.02060154e+00 1.32184307e+02 3.80806137e+00 -7.06519717e+00 6.65850687e+01 -9.2138 -1.9748 -0.0006 0.0001 0.0005 4.1611 19.2329 32.3276 60.9548 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 18.9930 32.3009 60.9534 67.6628 127.4322 145.0755 155.2237 179.4702 198.1717 240.5619 294.3878 313.4725 356.4295 400.5998 410.3434 478.7093 509.2031 569.3934 574.6832 587.6575 613.4833 638.5080 650.7499 693.4872 727.6585 750.4094 768.4127 832.7830 887.3366 910.0864 911.8840 938.0893 966.4103 986.5640 990.3825 1002.4850 1027.7069 1055.1455 1080.5965 1099.5171 1104.3288 1116.0301 1174.4648 1194.1022 1197.8875 1229.2817 1282.9586 1323.7340 1325.4024 1351.8981 1382.4290 1439.5457 1441.8147 1483.9291 1489.4108 1499.8630 1551.7596 1590.5146 1608.4413 1629.9967 1654.0349 2987.6863 3085.4798 3120.3440 3129.1575 3138.9479 3151.4459 3157.7679 3166.7184 3172.1042 3206.9304 3519.7732 5.1487 7.1775 4.7324 6.0587 4.2318 2.4736 3.1315 2.1597 2.7257 6.0459 3.9432 7.1571 3.2988 3.6434 3.1469 4.2511 3.3589 3.1239 2.1292 5.6278 6.0782 5.0740 1.9398 1.8608 8.0147 5.2855 1.9261 1.2502 4.2623 1.4920 2.1147 3.6094 1.3736 4.0897 1.4665 1.0873 2.3377 2.2585 1.8811 1.5749 1.6427 1.8634 1.0515 1.2121 1.5286 2.3569 1.9751 1.4158 2.2058 2.6147 8.5609 1.4996 1.6244 2.1680 1.0851 1.0483 9.4191 6.5060 6.0446 8.6603 6.3685 1.0398 1.0969 1.1000 1.0850 1.0891 1.0944 1.0916 1.1004 1.0920 1.0948 1.0641 0.0011 0.0044 0.0104 0.0163 0.0405 0.0307 0.0445 0.0410 0.0631 0.2061 0.2013 0.4144 0.2469 0.3445 0.3122 0.5740 0.5131 0.5967 0.4143 1.1451 1.3478 1.2188 0.4840 0.5273 2.5003 1.7536 0.6701 0.5108 1.9773 0.7281 1.0360 1.8714 0.7558 2.3453 0.8475 0.6438 1.4547 1.4815 1.2941 1.1218 1.1803 1.3674 0.8545 1.0183 1.2924 2.0984 1.9154 1.4617 2.2830 2.8155 9.6395 1.8309 1.9896 2.8128 1.4183 1.3895 13.3631 9.6970 9.2136 13.5568 10.2653 5.4687 6.1528 6.3101 6.2597 6.3223 6.4039 6.4131 6.5013 6.4737 6.6337 7.7670 0.2621 1.7069 4.6737 0.6911 3.5929 1.9939 0.7593 0.2559 1.5806 0.1810 0.7862 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