Gaussian 09 GINC-KIMIK2035 CBGUSER 000198589 EM64L-G09RevD.01 3-Nov-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 340.3596999999998 0 1 AuxInfo=1/0/N:22,16,15,13,12,20,11,17,10,18,19,21,14,9,7,6,8,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,18.1/rA:32SSSO1ON2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5;;s1;s6s10;s10;s11;s1s2s6;s12;s13s15;s7;s8s17;s2s4s18;s3s17;s3s7s9;s5;s12;s13;s15;s16;s20;s9;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8193.inp" -scrdir="/scratch/" chk=000198589.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 000198589 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 32 32 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 10 10 11 12 12 13 13 15 15 16 17 17 18 20 22 22 22 10 14 14 19 20 21 19 8 22 11 14 17 21 18 21 28 29 11 12 13 15 23 16 24 16 25 26 18 20 19 27 30 31 32 1.747 1.7956 1.7337 1.8609 1.7394 1.7938 1.1815 1.3699 1.4681 1.4225 1.3038 1.4133 1.3298 1.2994 1.385 1.0121 1.0182 1.4235 1.3908 1.4034 1.3962 1.0886 1.393 1.0899 1.408 1.0895 1.0904 1.477 1.3661 1.4995 1.0764 1.0966 1.0929 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 14 20 8 11 17 5 21 21 28 1 1 11 6 6 10 10 10 15 11 11 16 1 1 2 12 12 16 13 13 15 7 7 18 8 8 17 2 2 4 3 3 17 3 3 7 5 5 5 30 30 31 1 2 3 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 14 19 21 22 14 21 18 28 29 29 11 12 12 10 13 13 15 23 23 16 24 24 2 6 6 16 25 25 15 26 26 18 20 20 17 19 19 4 18 18 17 27 27 7 9 9 30 31 32 31 32 32 89.5651 101.5933 89.9034 108.5601 111.5783 110.6183 115.1905 117.0262 115.7701 113.0087 109.5361 129.0865 121.3773 114.592 125.2092 120.1986 117.9108 121.1968 120.8921 118.079 119.9879 121.9323 119.594 114.7274 125.6777 121.1197 119.6323 119.2474 121.3142 119.5469 119.1383 117.5815 116.747 125.658 129.4793 115.7673 114.751 120.3803 109.9718 129.578 109.7477 121.828 128.4202 112.9773 120.2017 126.535 100.5328 110.5631 110.3904 111.8691 111.662 111.3547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 14 14 10 10 19 19 14 14 21 21 20 20 22 8 8 8 14 14 11 11 21 21 17 17 5 5 28 28 29 29 1 1 12 12 1 1 11 11 6 6 10 10 10 10 23 23 11 11 24 24 12 12 25 25 7 7 20 20 7 7 18 18 8 8 17 17 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 10 10 14 14 14 14 19 19 20 20 21 21 8 22 22 22 11 11 14 14 17 17 21 21 18 18 21 21 21 21 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 11 12 2 6 1 6 4 18 17 27 7 9 18 30 31 32 10 13 1 2 18 20 3 9 17 19 3 7 3 7 6 13 6 13 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 13 26 13 26 8 19 8 19 3 27 3 27 2 4 2 4 -0.1275 179.7849 -179.7583 -0.0731 -171.7605 8.5915 -92.1966 90.5608 -0.7334 178.5877 0.613 174.8629 179.3366 179.9937 61.6731 -61.9936 -0.3582 179.7803 0.2517 179.9147 -179.0322 -0.2899 -0.3061 -174.1195 -0.2299 -179.6382 37.5657 -149.0263 174.7472 -11.8449 0.2969 -179.8341 -179.6235 0.2456 179.8666 -0.3444 -0.2301 179.559 179.7339 0.0477 -0.1204 -179.8066 0.1003 179.8143 -179.6894 0.0246 -0.0071 -179.7038 179.6726 -0.024 0.0177 179.7156 -179.6974 0.0005 -82.4018 97.0114 98.9804 -81.6063 0.7482 -178.5155 179.3763 0.1125 93.9199 -82.9936 -85.5773 97.5093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 162 192 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 32 32 32 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= 13530 NPrTT= 67650 LenC2= 11459 LenP2D= 34936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.66D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 78 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00229 0.00538 0.00582 0.00803 0.01193 0.01548 0.01788 0.01797 0.01870 0.01909 0.01996 0.02058 0.02078 0.02089 0.02112 0.02135 0.02148 0.02182 0.02279 0.02602 0.02863 0.03339 0.03863 0.04032 0.05243 0.06014 0.10132 0.10629 0.10641 0.14142 0.14634 0.15631 0.15916 0.15949 0.15996 0.16007 0.16059 0.16081 0.16533 0.17108 0.18191 0.19454 0.20172 0.21623 0.21795 0.22231 0.22783 0.24110 0.24494 0.24617 0.25180 0.25711 0.26389 0.26855 0.27664 0.28522 0.29041 0.30071 0.30770 0.32423 0.33860 0.34228 0.34477 0.34579 0.34801 0.34837 0.34918 0.35049 0.35918 0.36545 0.37748 0.38757 0.40817 0.41475 0.42076 0.42687 0.43615 0.44874 0.45526 0.45984 0.46431 0.47140 0.49027 0.52205 0.54578 0.58579 0.65216 0.76365 1.03304 RFO step: Lambda=-9.59405526D-08. 1 2 0.00104805 0.00000051 0.00000041 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.41661 3.50963 3.41865 3.63081 3.39155 3.52859 2.33756 2.70965 2.79859 2.66275 2.47889 2.66802 2.48745 2.51429 2.59393 1.91795 1.92368 2.71505 2.66377 2.67533 2.66872 2.06755 2.65920 2.06709 2.68855 2.07007 2.06936 2.77778 2.63700 2.85126 2.04868 2.08057 2.08349 2.08355 1.51547 1.69759 1.51070 1.88631 1.95646 1.95908 1.98469 2.13223 2.05835 2.09243 1.92253 2.24360 2.11706 2.01342 2.17832 2.09144 2.06025 2.11933 2.10360 2.07515 2.07952 2.12851 2.07938 2.01690 2.18686 2.11401 2.08143 2.08775 2.10847 2.08940 2.08531 2.07107 2.01557 2.19633 2.25395 1.94757 2.08156 2.13532 1.94628 2.20152 1.94588 2.09907 2.23823 1.99334 2.09880 2.19105 1.82611 1.92124 1.92024 1.93416 1.93616 1.92387 0.00137 -3.14150 3.13033 -0.00092 1.55567 -1.59735 0.02252 -3.13059 -0.01582 3.12849 0.00782 -3.13555 -3.09555 -3.13903 1.06527 -1.05830 0.00100 -3.14078 0.00015 -3.13038 -3.13628 -0.01560 0.00241 -3.13729 0.03260 -3.09378 0.02388 -3.11971 -3.09760 0.04201 -0.00168 3.14010 3.14108 -0.00033 -3.13946 0.00062 0.00073 3.14081 3.14136 0.00261 -0.00044 -3.13918 -0.00039 3.14040 -3.14048 0.00031 0.00079 -3.13987 3.13945 -0.00121 -0.00038 3.14028 -3.14116 -0.00050 2.83336 -0.32445 -0.28494 2.84044 0.02157 -3.12302 3.14052 -0.00407 -0.47569 2.65385 2.67942 -0.47422 -0.00001 -0.00001 0.00001 0.00004 0.00002 -0.00004 -0.00010 -0.00007 0.00001 0.00000 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-0.00015 0.00045 -0.00013 -0.00014 -0.00011 0.00019 0.00013 -0.00018 0.00051 -0.00016 0.00004 -0.00003 0.00014 -0.00026 -0.00050 0.00017 -0.00001 0.00039 0.00021 -0.00011 -0.00005 -0.00006 0.00000 0.00004 -0.00003 -0.00002 -0.00009 0.00007 0.00003 0.00002 -0.00003 0.00004 0.00003 0.00011 0.00010 0.00000 -0.00001 0.00004 0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00024 -0.00024 0.00002 -0.00003 0.00009 0.00018 0.00030 0.00103 0.00092 0.00082 0.00071 -0.00001 -0.00005 0.00003 0.00027 0.00006 -0.00013 -0.00008 -0.00011 0.00002 0.00001 -0.00003 -0.00005 0.00006 -0.00001 0.00003 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00003 -0.00009 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00027 0.00001 0.00000 0.00005 -0.00003 -0.00013 -0.00002 -0.00010 0.00011 -0.00004 0.00008 -0.00004 -0.00002 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00019 -0.00004 0.00024 0.00001 0.00000 -0.00001 -0.00001 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0.00018 -0.00003 0.00023 0.00108 0.00071 0.00094 0.00057 3.41654 3.50960 3.41856 3.63122 3.39166 3.52833 2.33748 2.70937 2.79868 2.66273 2.47895 2.66799 2.48758 2.51429 2.59394 1.91795 1.92367 2.71508 2.66380 2.67534 2.66871 2.06755 2.65917 2.06710 2.68858 2.07006 2.06935 2.77784 2.63696 2.85102 2.04870 2.08056 2.08347 2.08355 1.51555 1.69732 1.51074 1.88639 1.95651 1.95897 1.98459 2.13220 2.05821 2.09259 1.92249 2.24363 2.11706 2.01342 2.17834 2.09142 2.06025 2.11929 2.10365 2.07516 2.07954 2.12848 2.07930 2.01681 2.18703 2.11400 2.08145 2.08773 2.10848 2.08939 2.08532 2.07096 2.01567 2.19634 2.25372 1.94768 2.08170 2.13503 1.94639 2.20170 1.94579 2.09901 2.23838 1.99341 2.09887 2.19091 1.82613 1.92115 1.92022 1.93422 1.93620 1.92387 0.00128 3.14154 3.12999 -0.00077 1.55603 -1.59754 0.02251 -3.13095 -0.01573 3.12835 0.00773 -3.13566 -3.09500 -3.13929 1.06497 -1.05851 0.00109 -3.14067 -0.00001 -3.13001 -3.13631 -0.01558 0.00247 -3.13721 0.03198 -3.09456 0.02338 -3.12024 -3.09753 0.04204 -0.00165 3.14010 3.14116 -0.00027 -3.13938 0.00058 0.00075 3.14071 3.14124 0.00252 -0.00053 -3.13925 -0.00045 3.14042 -3.14042 0.00045 0.00083 -3.13981 3.13947 -0.00117 -0.00035 3.14029 -3.14121 -0.00057 2.83284 -0.32479 -0.28552 2.84003 0.02148 -3.12284 3.14049 -0.00383 -0.47461 2.65456 2.68037 -0.47365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000019 0.003998 0.001048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.302246e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 10 10 11 12 12 13 13 15 15 16 17 17 18 20 22 22 22 10 14 14 19 20 21 19 8 22 11 14 17 21 18 21 28 29 11 12 13 15 23 16 24 16 25 26 18 20 19 27 30 31 32 1.808 1.8572 1.8091 1.9213 1.7947 1.8672 1.237 1.4339 1.481 1.4091 1.3118 1.4119 1.3163 1.3305 1.3727 1.0149 1.018 1.4367 1.4096 1.4157 1.4122 1.0941 1.4072 1.0939 1.4227 1.0954 1.0951 1.4699 1.3954 1.5088 1.0841 1.101 1.1025 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 14 20 8 11 17 5 21 21 28 1 1 11 6 6 10 10 10 15 11 11 16 1 1 2 12 12 16 13 13 15 7 7 18 8 8 17 2 2 4 3 3 17 3 3 7 5 5 5 30 30 31 1 2 3 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 14 19 21 22 14 21 18 28 29 29 11 12 12 10 13 13 15 23 23 16 24 24 2 6 6 16 25 25 15 26 26 18 20 20 17 19 19 4 18 18 17 27 27 7 9 9 30 31 32 31 32 32 86.8298 97.2646 86.557 108.0776 112.0971 112.2468 113.7144 122.168 117.9346 119.8874 110.1528 128.5488 121.2984 115.3606 124.8088 119.8306 118.0436 121.4288 120.5275 118.8972 119.1479 121.9547 119.1398 115.5596 125.2976 121.1239 119.257 119.619 120.8062 119.7141 119.4797 118.6636 115.4835 125.8406 129.1421 111.5877 119.2648 122.345 111.5136 126.1376 111.4909 120.268 128.2409 114.2097 120.2523 125.5379 104.6286 110.0792 110.0214 110.8191 110.934 110.2298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 14 14 10 10 19 19 14 14 21 21 20 20 22 8 8 8 14 14 11 11 21 21 17 17 5 5 28 28 29 29 1 1 12 12 1 1 11 11 6 6 10 10 10 10 23 23 11 11 24 24 12 12 25 25 7 7 20 20 7 7 18 18 8 8 17 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 10 10 14 14 14 14 19 19 20 20 21 21 8 22 22 22 11 11 14 14 17 17 21 21 18 18 21 21 21 21 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 11 12 2 6 1 6 4 18 17 27 7 9 18 30 31 32 10 13 1 2 18 20 3 9 17 19 3 7 3 7 6 13 6 13 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 13 26 13 26 8 19 8 19 3 27 3 27 2 4 2 0.0784 180.0055 179.3549 -0.0526 89.1335 -91.5215 1.2904 -179.3694 -0.9065 179.2496 0.448 -179.6537 -177.3621 -179.8535 61.0352 -60.6359 0.0575 -179.9536 0.0086 -179.3573 -179.6956 -0.8939 0.1382 -179.7537 1.8679 -177.2607 1.3681 -178.746 -177.4792 2.4068 -0.0962 179.9144 179.9706 -0.0188 -179.8778 0.0355 0.042 179.9553 179.9864 0.1497 -0.0251 -179.8619 -0.0221 179.9319 -179.9362 0.0178 0.0451 -179.9015 179.877 -0.0696 -0.0217 179.925 -179.9755 -0.0288 162.3394 -18.5895 -16.3261 162.745 1.2358 -178.9359 179.9386 -0.233 -27.2552 152.0547 153.5196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.3596999999998 AuxInfo=1/0/N:22,16,15,13,12,20,11,17,10,18,19,21,14,9,7,6,8,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,18.1/rA:32SSSO1ON2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5;;s1;s6s10;s10;s11;s1s2s6;s12;s13s15;s7;s8s17;s2s4s18;s3s17;s3s7s9;s5;s12;s13;s15;s16;s20;s9;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.050408 0.000000 6.017120 5.604948 0.000000 5.201179 2.661365 5.348292 0.000000 6.862193 4.605324 4.843908 4.410705 0.000000 2.623483 2.709666 4.115612 3.425033 5.709638 0.000000 4.389187 3.645883 2.616960 4.398836 3.389044 3.286586 0.000000 6.048430 3.463860 4.941140 3.142437 1.369891 4.844202 3.315103 0.000000 5.191910 5.688762 2.763206 6.635635 5.419926 4.557108 2.424774 5.658958 0.000000 1.746960 4.189706 5.444653 5.700208 7.532894 2.394782 4.578313 6.811522 4.826624 0.000000 2.596397 3.938732 4.410212 4.808203 6.877286 1.422469 3.995687 6.142457 4.501032 1.423471 0.000000 2.837228 5.559672 6.236350 7.051396 8.779939 3.695905 5.655074 8.137667 5.374137 1.390776 2.453998 0.000000 3.941949 5.199128 4.295907 5.581423 7.641440 2.508944 4.696983 7.007252 4.772761 2.450584 1.403371 2.853622 0.000000 1.795629 1.733736 4.929990 3.454640 5.513853 1.303769 3.372462 4.568761 4.858827 2.495703 2.255517 3.883206 3.593744 0.000000 4.074687 6.488186 6.132995 7.575362 9.369185 4.202155 6.145919 8.786224 5.581660 2.387816 2.785574 1.396232 2.441673 4.756405 0.000000 4.503374 6.336625 5.245610 6.942154 8.861084 3.742719 5.732011 8.289338 5.303831 2.775052 2.397966 2.442141 1.393011 4.640527 1.408016 0.000000 4.967346 3.475385 2.549042 3.344890 2.823286 3.234846 1.413331 2.512043 3.598613 5.138435 4.254781 6.332725 4.856824 3.513162 6.727389 6.089716 0.000000 5.102797 2.760062 3.996596 2.429402 2.253945 3.604100 2.472260 1.299388 4.876718 5.668450 4.895520 6.990522 5.718174 3.510598 7.565397 7.016106 1.476994 0.000000 4.512438 1.860942 4.782932 1.181472 3.623675 2.975387 3.384280 2.372985 5.700110 5.156678 4.393909 6.535487 5.321563 2.786703 7.167086 6.650939 2.506921 1.499527 0.000000 5.801392 4.550674 1.739446 3.801518 3.652069 3.648359 2.366760 3.491751 3.846275 5.596418 4.471165 6.672684 4.679296 4.326859 6.790004 5.909192 1.366085 2.529846 3.325944 0.000000 4.891245 4.765182 1.793779 5.354376 4.392914 3.694181 1.329833 4.499587 1.384983 4.631786 3.990509 5.467961 4.340898 4.099972 5.704533 5.202911 2.256026 3.619819 4.471156 2.496558 0.000000 7.981832 5.546933 6.268650 5.344755 1.468142 7.029193 4.779303 2.304857 6.716850 8.821087 8.241463 10.085585 9.066647 6.696740 10.750066 10.290265 4.280349 3.507943 4.669002 5.075679 5.791155 0.000000 3.085502 6.061863 7.143942 7.820284 9.414355 4.559876 6.334962 8.783433 5.963900 2.165157 3.446008 1.088643 3.942243 4.498879 2.166890 3.431559 7.125308 7.707912 7.250058 7.583743 6.202801 10.658149 0.000000 4.755926 5.450291 3.864633 5.311060 7.443574 2.776851 4.744085 6.834184 4.974655 3.438752 2.164782 3.943443 1.089892 4.036287 3.438695 2.175864 4.636297 5.540097 5.194168 4.182184 4.346540 8.880981 5.032068 0.000000 4.981077 7.537561 6.989691 8.659761 10.387107 5.291541 7.110934 9.844195 6.298895 3.379643 3.874841 2.154227 3.417759 5.811483 1.089490 2.160667 7.752127 8.630963 8.255318 7.775960 6.578095 11.768900 2.493878 4.327410 0.000000 5.592803 7.309289 5.580690 7.673332 9.574021 4.648330 6.477131 9.057799 5.863283 3.865141 3.390646 3.419205 2.151138 5.646107 2.160202 1.090360 6.765268 7.775521 7.460235 6.391295 5.803514 11.025403 4.318585 2.507280 2.471238 0.000000 6.533774 5.032681 2.481749 3.672411 4.003884 4.176322 3.400970 3.761075 4.882451 6.295055 5.056858 7.382537 5.139723 4.935659 7.416521 6.412996 2.202795 2.917874 3.519807 1.076382 3.555658 5.310161 8.340768 4.463118 8.403628 6.802836 0.000000 5.482121 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5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74105 1.22732 0.97820 1.00628 1.08974 0.84799 1.79272 1.80447 1.79957 0.21097 0.20945 0.20983 0.63617 0.78275 0.72551 0.33781 0.72627 0.53105 0.74105 1.22732 0.97814 1.00614 1.08987 0.81528 1.79153 1.80560 1.80007 0.21138 0.20932 0.20980 0.62024 0.79748 0.73018 0.29917 0.76435 0.59545 0.74104 1.22736 0.97741 1.00775 1.09393 0.81207 1.80260 1.80012 1.79437 0.20976 0.20977 0.21056 0.75857 0.73171 0.65924 0.69010 0.55380 0.41231 1.13253 0.85907 0.98998 0.82465 1.10710 1.15311 1.12573 0.32759 0.27394 0.21967 1.13249 0.85914 0.96333 0.92738 1.02952 1.06326 1.28712 0.21794 0.30027 0.43913 1.15970 0.83031 0.87783 0.76526 0.98048 0.90671 1.05230 0.09237 0.17571 0.11702 1.15974 0.83033 0.88121 0.75971 0.91434 0.91856 1.09591 0.16969 0.03306 0.26575 1.16005 0.82991 0.92276 0.77031 0.97088 0.97467 0.87770 0.07892 0.08599 0.24819 1.15915 0.83123 0.83080 0.73811 1.06828 1.09030 0.97388 0.32333 0.35276 0.16352 1.17430 0.81386 0.74452 0.64453 0.93065 0.84157 0.87070 0.06324 0.22314 0.06645 1.17437 0.81394 0.76983 0.30964 0.83373 0.84329 0.91651 0.04078 0.11286 -0.17616 1.17432 0.81409 0.75015 0.52965 0.89156 0.81407 0.93389 0.04786 0.17008 0.14605 1.17435 0.81406 0.75373 0.53671 0.90893 0.79935 0.92376 0.07397 0.19093 0.18038 1.17440 0.81398 0.77480 0.65877 0.87727 0.85553 0.86736 0.12568 0.22103 0.18998 1.17438 0.81415 0.75517 0.51888 0.91921 0.80436 0.89651 0.17082 0.20359 -0.01050 1.17438 0.81415 0.75539 0.50799 0.90106 0.80805 0.91378 0.03330 0.22681 0.08272 1.17432 0.81403 0.76527 0.29999 0.86416 0.86884 0.86937 0.08100 -0.06014 -0.03714 1.17424 0.81394 0.76162 0.36162 0.86967 0.89938 0.84491 0.03488 0.04331 0.21814 1.17462 0.81365 0.79233 0.54267 0.79065 0.85266 0.83635 0.14799 0.13086 0.09857 1.17429 0.81406 0.74842 0.69370 0.84668 0.83992 0.97198 0.24677 0.14275 0.20962 1.17443 0.81418 0.77547 0.44239 0.85369 0.85946 0.84244 0.19161 0.09951 0.18523 1.17438 0.81423 0.75992 0.65542 0.71048 0.97950 0.94712 0.07221 0.18994 0.18116 0.51666 0.23283 0.51348 0.22158 0.51786 0.24743 0.51778 0.24706 0.50828 0.19080 0.49845 0.18713 0.49079 0.18337 0.51374 0.25895 0.51540 0.24952 0.51499 0.24678 -1.2276 4.1694 0.9554 4.4502 -118.0381 -151.3400 -141.9727 -7.7587 -0.3229 -1.5224 19.0788 -14.2230 -4.8557 -7.7587 -0.3229 -1.5224 82.8381 33.5564 -45.0947 -28.1970 30.4991 23.7527 -4.3032 18.7763 7.4777 -3.2150 -5427.8510 -2570.8842 -1247.4266 -78.0467 195.2664 -72.6563 322.2443 68.5110 301.7000 -1587.4715 -1238.9641 -650.6148 67.6945 36.7672 -3.8567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.3596999999998 AuxInfo=1/0/N:22,16,15,13,12,20,11,17,10,18,19,21,14,9,7,6,8,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,18.1/rA:32SSSO1ON2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5;;s1;s6s10;s10;s11;s1s2s6;s12;s13s15;s7;s8s17;s2s4s18;s3s17;s3s7s9;s5;s12;s13;s15;s16;s20;s9;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.161341 0.000000 8.410909 6.822839 0.000000 3.721727 2.786540 5.310468 0.000000 7.122678 4.237838 4.525436 4.710444 0.000000 2.696709 2.781356 8.656737 3.458264 6.652353 0.000000 5.765349 4.642449 2.689814 2.876937 4.217275 6.236360 0.000000 5.754746 2.846014 4.883625 3.486155 1.433887 5.231094 3.736064 0.000000 7.367380 6.904551 2.820175 4.841976 6.317799 8.194686 2.391073 6.070654 0.000000 1.807993 4.291841 9.617991 4.500102 8.358552 2.404976 6.963429 6.935179 8.469096 0.000000 2.668886 4.009401 9.588327 4.289487 7.972822 1.409067 7.049143 6.542817 8.760425 1.436741 0.000000 2.903837 5.684144 10.695457 5.682589 9.725278 3.718370 8.019469 8.308996 9.272583 1.409609 2.481014 0.000000 4.024573 5.271369 10.657879 5.359365 9.073118 2.503440 8.182335 7.664102 9.811299 2.468216 1.415721 2.873356 0.000000 1.857216 1.809070 7.888524 2.910245 5.929600 1.311774 5.406750 4.501198 7.404699 2.519267 2.257622 3.926615 3.605797 0.000000 4.161664 6.610938 11.646699 6.505245 10.624354 4.224650 9.013802 9.195497 10.257187 2.419337 2.820000 1.412225 2.460677 4.802637 0.000000 4.601798 6.440270 11.629975 6.368808 10.335209 3.757307 9.086502 8.914435 10.502796 2.810455 2.431019 2.468922 1.407188 4.677713 1.422717 0.000000 6.075489 4.188008 2.646382 3.017638 2.840614 6.130992 1.411853 2.529842 3.590245 7.292691 7.168613 8.495941 8.298335 5.334526 9.448825 9.361972 0.000000 5.213524 2.845053 4.083851 2.451120 2.315344 4.974720 2.478910 1.330505 4.856432 6.403656 6.146828 7.709762 7.296550 4.187718 8.632628 8.453531 1.469940 0.000000 3.861426 1.921343 5.159464 1.236984 3.665289 3.575362 2.915111 2.350318 5.200383 4.920576 4.670371 6.225972 5.843055 2.800597 7.124961 6.963301 2.570150 1.508821 0.000000 7.457366 5.380966 1.794730 4.339125 2.772304 7.408899 2.374008 3.143478 3.856316 8.676178 8.496685 9.885944 9.586022 6.656281 10.817122 10.683037 1.395442 2.551488 3.873532 0.000000 6.948152 5.950612 1.867248 4.090795 4.959712 7.503550 1.316303 4.779890 1.372651 8.122557 8.257338 9.094530 9.348230 6.699066 10.079039 10.193744 2.265650 3.623579 4.217257 2.511006 0.000000 7.822833 4.750762 5.909562 5.833422 1.480950 7.160534 5.666787 2.359474 7.783556 9.018969 8.539702 10.416733 9.594031 6.510459 11.275200 10.908203 4.307682 3.576316 4.701171 4.199126 6.430641 0.000000 3.143745 6.204217 10.919437 6.171845 10.187806 4.593752 8.233846 8.801898 9.303509 2.189164 3.479188 1.094102 3.967414 4.556162 2.182002 3.460542 8.828973 8.142331 6.707162 10.221908 9.242811 10.924028 0.000000 4.833589 5.493138 10.826185 5.611640 9.032996 2.760227 8.483948 7.669327 10.206961 3.455446 2.170100 3.967052 1.093858 4.033415 3.463038 2.192261 8.461322 7.409670 6.039121 9.675206 9.652043 9.470939 5.061143 0.000000 5.064841 7.667310 12.531668 7.479948 11.679087 5.319946 9.894959 10.253394 10.986612 3.413629 3.915351 2.169441 3.446406 5.863240 1.095434 2.182799 10.410835 9.651917 8.146349 11.781805 10.907921 12.350940 2.503381 4.363640 0.000000 5.695806 7.407918 12.504719 7.270750 11.213965 4.662828 10.011624 9.807588 11.387794 3.905365 3.425915 3.452503 2.169550 5.683206 2.180978 1.095058 10.272318 9.369385 7.897036 11.565039 11.094200 11.757507 4.353962 2.529005 2.503009 0.000000 8.099879 5.695495 2.521468 5.027480 2.260706 7.833404 3.416033 3.081087 4.904010 9.308116 9.019066 10.577330 10.081806 7.128614 11.476796 11.254190 2.235027 2.946870 4.399756 1.084116 3.579028 3.518180 10.969327 10.082555 12.476645 12.115163 0.000000 8.366450 7.881584 2.951759 5.823830 6.967128 9.197466 3.301153 6.872130 1.014933 9.458991 9.756326 10.227274 10.783738 8.417781 11.198486 11.454392 4.358647 5.712487 6.165765 4.353646 2.097068 8.422198 10.229588 11.167839 11.899462 12.320790 5.326060 0.000000 6.779134 6.740133 3.754263 4.591908 6.788695 7.787031 2.620580 6.339556 1.017965 7.812995 8.211942 8.514723 9.245934 7.010702 9.502786 9.835751 3.991671 5.059822 5.111182 4.544018 2.056599 8.242493 8.486750 9.719939 10.179567 10.721761 5.622412 1.759542 0.000000 8.844589 5.814433 5.946092 6.712496 2.056446 8.239218 6.178867 3.279411 8.108965 10.077906 9.615163 11.470196 10.665646 7.578812 12.342509 11.980365 4.807671 4.358062 5.623262 4.381074 6.758908 1.100989 11.955221 10.528533 13.415289 12.825414 3.514869 8.640530 8.675895 0.000000 7.489145 4.493928 6.479969 6.023192 2.128364 7.040848 5.973915 2.621747 8.124647 8.776413 8.393597 10.161272 9.511763 6.289003 11.081371 10.792617 4.720286 3.855498 4.813074 4.802033 6.818613 1.102534 10.614888 9.462218 12.145332 11.679641 4.266136 8.807175 8.505953 1.814009 0.000000 7.903168 4.749534 6.517505 5.879576 2.127664 6.866942 6.143383 2.617617 8.341126 8.915443 8.272446 10.324389 9.210329 6.404754 11.067034 10.569487 4.777164 3.878352 4.803248 4.760655 6.980893 1.102570 10.928136 8.971752 12.157273 11.352321 4.082890 9.015215 8.758398 1.815292 1.808847 0.000000 0.4033458 0.0998240 0.0856892 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= 250 250 250 250 250 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 13530 NPrTT= 67650 LenC2= 10440 LenP2D= 31294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.58D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 246 246 246 246 246 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2063.10569106918 -2062.66274188180 0.442949187383 -2063.38303058349 -0.720288701694 -2063.47585455779 -0.092823974299 -2063.54041090068 -0.064556342890 -2063.54696560843 -0.006554707751 -2063.54811986682 -0.001154258386 -2063.54826091595 -0.000141049130 -2063.54829615925 -0.000035243303 -2063.54830147117 -0.000005311923 -2063.54856886789 -0.000267396714 -2063.54856771000 0.000001157883 -2063.54856937773 -0.000001667724 -2063.54856954054 -0.000000162816 -2063.54856963638 -0.000000095840 -2063.54856964093 -0.000000004552 -2063.54856964158 -0.000000000643 -2063.54856964166 -0.000000000081 -2063.54856964169 -0.000000000036 -2063.54856964 19 2.057809526886e+03 -9.276040678178e+03 2.950342599014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353240. IVT= 230870 IEndB= 230870 NGot= 939524096 MDV= 327475537 LenX= 327475537 LenY= 327405400 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.82991646e-01 1.64037534e+00 3.75896586e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002474418 -0.016510943 0.043507209 0.005453065 -0.022928217 0.037820592 -0.017149052 0.031045450 -0.024591168 0.005231101 -0.050222834 -0.070597775 0.009615095 0.027798318 0.002968894 -0.011688510 0.010839679 -0.018469208 0.000200133 0.002474613 0.002041197 -0.006731496 -0.037344667 -0.002450157 -0.005388132 -0.008655098 0.002109093 0.000226415 0.004635696 -0.014176301 0.018240519 -0.004603096 -0.005566084 -0.006299926 -0.001312794 0.010466435 0.006699299 -0.001057673 -0.005126747 -0.010240962 0.007535735 -0.010494951 -0.009979117 0.004813781 -0.001365185 -0.007566411 0.006198585 -0.007826765 0.002399499 -0.001084878 0.024093568 -0.006135752 0.002285207 -0.011971240 0.007935455 0.050533171 0.046246482 0.006557848 -0.010563653 -0.003767095 0.008664745 -0.007501495 0.010382274 -0.001538965 0.012968857 -0.000061190 -0.002431945 -0.000156394 0.003223214 0.001702774 -0.000012978 -0.001781254 -0.003671613 0.001185659 0.001028067 -0.001655666 0.001621030 -0.002592602 0.001492830 -0.001971518 -0.006423907 -0.004300085 0.008245690 -0.005141516 0.005284682 -0.001712629 0.004344074 0.008294730 0.000022781 0.002868535 0.003729445 -0.003501330 -0.003624161 0.000575578 -0.003064056 0.004927671 0.070597775 0.015971962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2063.59923786613 -2063.59928578324 -0.000047917109 -2063.59928436281 0.000001420431 -2063.59928620908 -0.000001846277 -2063.59928629212 -0.000000083042 -2063.59928635636 -0.000000064240 -2063.59928636048 -0.000000004118 -2063.59928636061 -0.000000000128 -2063.59928636061 0.000000000004 -2063.59928636069 -0.000000000085 -2063.59928636 10 2.056491089922e+03 -8.918595158293e+03 2.772874800210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353240. IVT= 230870 IEndB= 230870 NGot= 939524096 MDV= 327475537 LenX= 327475537 LenY= 327405400 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= 34980 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.130143 -88.118080 -88.103917 -18.833603 -18.782507 -14.072568 -14.040796 -14.014873 -14.004842 -10.020867 -10.012055 -9.984246 -9.975681 -9.964123 -9.956461 -9.946524 -9.945836 -9.941415 -9.920842 -9.916324 -9.914145 -9.912704 -7.731490 -7.719127 -7.704615 -5.753299 -5.749211 -5.742714 -5.740862 -5.736921 -5.730408 -5.727809 -5.722468 -5.714457 -1.013557 -0.983417 -0.913582 -0.895003 -0.849106 -0.826578 -0.780796 -0.741417 -0.734740 -0.716176 -0.691757 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41.464190 41.519548 191.633157 191.687076 191.802880 121.095995 121.095837 121.095874 29.117487 29.116111 22.046368 22.046658 22.045400 22.045589 15.955580 15.956739 15.954737 15.952822 15.955545 15.957963 15.954371 15.953211 15.954050 15.955351 15.956395 15.954767 15.956290 18.392260 18.392796 18.393216 17.454710 17.459680 17.470887 17.455256 17.460020 17.471209 17.453193 17.461569 17.472800 2.474827 2.689973 1.875162 1.865899 1.946282 2.106924 1.593359 2.168807 2.081568 2.014535 1.902050 1.777694 1.807919 1.909421 1.866581 1.667385 1.743973 1.650542 1.609966 1.580583 1.653361 1.909079 1.455910 1.827000 1.390847 1.631966 1.470729 1.347816 1.827710 1.621528 1.260658 1.398233 1.872944 1.557302 1.347962 1.656614 1.665153 1.646459 1.933362 1.657245 1.865684 1.505301 1.394634 1.614110 1.473351 1.444952 1.796353 2.173935 1.980990 2.064933 1.977695 1.798144 2.036798 1.913279 1.553822 1.725497 2.104667 1.807995 1.935508 1.493178 2.063190 2.197045 1.997247 1.947985 2.453508 2.386109 2.318518 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-0.01003 0.26816 0.22444 1.15902 0.83144 0.81760 0.71367 0.98574 1.11553 1.06197 0.19085 0.38560 0.30315 1.17441 0.81389 0.74285 0.67779 0.92213 0.84953 0.81532 0.05301 0.02749 0.27423 1.17438 0.81399 0.77008 0.31314 0.83999 0.92442 0.82660 0.01572 -0.22722 0.19485 1.17437 0.81411 0.75101 0.54538 0.89791 0.94134 0.77902 0.02570 0.12457 0.22097 1.17439 0.81408 0.75498 0.54861 0.92112 0.93301 0.75886 0.04106 0.16489 0.22339 1.17455 0.81395 0.75935 0.72103 0.86144 0.84009 0.82096 0.11794 0.19109 0.26528 1.17443 0.81416 0.75685 0.52979 0.93580 0.90291 0.75959 0.15492 -0.03456 0.24022 1.17441 0.81418 0.75571 0.51820 0.91460 0.92524 0.76637 0.01897 0.07721 0.24758 1.17436 0.81406 0.76601 0.30336 0.87061 0.85377 0.86596 -0.02013 0.05350 -0.03248 1.17436 0.81387 0.76869 0.41447 0.87756 0.83641 0.86640 -0.07149 0.15090 0.08855 1.17471 0.81374 0.78351 0.58199 0.87453 0.71904 0.84141 0.07163 0.18828 0.09232 1.17442 0.81406 0.75093 0.70717 0.96010 0.82157 0.81436 0.18782 0.24011 0.15528 1.17451 0.81416 0.77182 0.45035 0.82762 0.84105 0.85663 0.19088 0.14818 0.12225 1.17439 0.81428 0.75708 0.66084 0.89963 0.94405 0.78067 0.16759 0.18243 0.09991 0.51391 0.24020 0.51182 0.22879 0.51512 0.25446 0.51515 0.25252 0.50135 0.19211 0.49059 0.17848 0.48431 0.17199 0.51160 0.26242 0.51105 0.24737 0.51070 0.24676 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S S O O N N N N C C C C C C C C C C C C C H H H H H H H H H H 0.303323 0.273220 0.236475 -0.096197 -0.258166 0.103629 -0.029763 0.004403 -0.564566 -0.350640 0.354056 -0.274374 -0.334384 -0.565673 -0.234119 -0.212468 0.350992 0.080286 -0.141171 -0.625822 -0.197461 -0.480875 0.245896 0.259387 0.230417 0.232330 0.306540 0.330932 0.343696 0.225981 0.241580 0.242536 0.00000 6.85742269e-01 1.08738065e+00 8.01115754e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7430 2.7638 2.0362 3.8501 -107.6023 -131.6906 -134.4570 4.5888 -4.1752 15.9949 16.9810 -7.1073 -9.8737 4.5888 -4.1752 15.9949 -43.9265 -203.6653 74.4506 -31.2972 -104.4641 -50.7413 45.1078 19.3017 84.2439 25.4870 -8674.6862 -2620.1661 -2681.6789 -1602.9556 -1522.9706 -1573.4215 -663.3423 -1266.3242 -614.2192 -2093.7681 -2212.5493 -593.1112 -333.4669 -314.5623 -472.8350 0 -2063.5992864 5.248E-9 2.941E-5 12.6249855,-5.2841281,-7.3408574,3.4116343,-3.1041328,11.8917808 C01 [X(C13H10N4O2S3)] 0.6857423 1.0873807 0.8011158 @ 0.000008268 -0.000028521 -0.000003972 -0.000013405 0.000005209 -0.000053833 -0.000040676 0.000018974 0.000007605 0.000057323 -0.000010031 -0.000090474 -0.000083308 0.000030427 0.000015084 -0.000028807 0.000012833 -0.000008608 -0.000033254 -0.000040590 -0.000045578 0.000065234 -0.000021535 0.000015862 -0.000026688 0.000012090 0.000021750 -0.000000345 0.000038805 -0.000008953 0.000005301 -0.000017216 0.000002310 -0.000019724 -0.000017838 0.000000133 -0.000010719 0.000000624 -0.000000664 0.000027251 -0.000013956 0.000034964 -0.000002250 0.000017260 0.000005383 0.000017082 -0.000018047 -0.000002937 0.000042474 0.000035233 0.000045414 -0.000055728 -0.000026535 -0.000008636 -0.000010552 0.000059194 0.000111426 -0.000023573 -0.000045837 -0.000044782 0.000074364 0.000031067 0.000035422 0.000012310 0.000000158 -0.000013685 0.000005124 0.000001571 0.000002286 -0.000000418 -0.000002176 -0.000004922 0.000002723 -0.000003125 -0.000003089 0.000003002 0.000000905 -0.000000736 0.000015523 0.000002717 0.000009972 0.000010954 -0.000013774 -0.000003037 0.000009453 -0.000014467 -0.000017571 -0.000000139 0.000002471 0.000001662 -0.000005370 0.000000799 0.000005003 -0.000001432 0.000003313 -0.000002797 340.3596999999998 AuxInfo=1/0/N:22,16,15,13,12,20,11,17,10,18,19,21,14,9,7,6,8,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,18.1/rA:32SSSO1ON2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5;;s1;s6s10;s10;s11;s1s2s6;s12;s13s15;s7;s8s17;s2s4s18;s3s17;s3s7s9;s5;s12;s13;s15;s16;s20;s9;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000198589 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H10N4O2S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.3596999999998 0 1 AuxInfo=1/0/N:22,16,15,13,12,20,11,17,10,18,19,21,14,9,7,6,8,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,18.1/rA:32SSSO1ON2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5;;s1;s6s10;s10;s11;s1s2s6;s12;s13s15;s7;s8s17;s2s4s18;s3s17;s3s7s9;s5;s12;s13;s15;s16;s20;s9;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21700.inp" -scrdir="/scratch/" chk=000198589-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 000198589 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 32 32 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000138 0.000042 0.110785 0.030242 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.562268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2025.6299501804 264 604 264 90 90 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.3596999999998 AuxInfo=1/0/N:22,16,15,13,12,20,11,17,10,18,19,21,14,9,7,6,8,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,18.1/rA:32SSSO1ON2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5;;s1;s6s10;s10;s11;s1s2s6;s12;s13s15;s7;s8s17;s2s4s18;s3s17;s3s7s9;s5;s12;s13;s15;s16;s20;s9;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.161341 0.000000 8.410910 6.822839 0.000000 3.721728 2.786540 5.310467 0.000000 7.122679 4.237838 4.525436 4.710444 0.000000 2.696709 2.781355 8.656737 3.458264 6.652353 0.000000 5.765349 4.642450 2.689815 2.876937 4.217276 6.236360 0.000000 5.754747 2.846015 4.883625 3.486155 1.433887 5.231094 3.736065 0.000000 7.367380 6.904550 2.820175 4.841975 6.317799 8.194685 2.391072 6.070653 0.000000 1.807994 4.291842 9.617992 4.500103 8.358553 2.404977 6.963430 6.935180 8.469096 0.000000 2.668886 4.009400 9.588327 4.289487 7.972822 1.409067 7.049143 6.542817 8.760425 1.436742 0.000000 2.903837 5.684144 10.695457 5.682589 9.725279 3.718370 8.019469 8.308997 9.272583 1.409609 2.481015 0.000000 4.024573 5.271369 10.657879 5.359365 9.073118 2.503440 8.182335 7.664102 9.811298 2.468215 1.415721 2.873356 0.000000 1.857216 1.809070 7.888524 2.910245 5.929600 1.311774 5.406751 4.501198 7.404698 2.519267 2.257621 3.926615 3.605796 0.000000 4.161664 6.610938 11.646699 6.505246 10.624354 4.224650 9.013802 9.195497 10.257187 2.419336 2.820001 1.412225 2.460677 4.802637 0.000000 4.601799 6.440271 11.629975 6.368808 10.335210 3.757307 9.086502 8.914436 10.502796 2.810455 2.431019 2.468923 1.407189 4.677713 1.422718 0.000000 6.075489 4.188008 2.646382 3.017638 2.840614 6.130991 1.411854 2.529841 3.590245 7.292691 7.168612 8.495941 8.298334 5.334525 9.448824 9.361972 0.000000 5.213524 2.845054 4.083851 2.451120 2.315345 4.974720 2.478911 1.330505 4.856431 6.403656 6.146828 7.709762 7.296550 4.187718 8.632629 8.453531 1.469940 0.000000 3.861427 1.921343 5.159464 1.236984 3.665289 3.575363 2.915111 2.350318 5.200382 4.920577 4.670372 6.225972 5.843056 2.800597 7.124962 6.963302 2.570149 1.508821 0.000000 7.457366 5.380966 1.794730 4.339125 2.772304 7.408899 2.374008 3.143477 3.856316 8.676178 8.496685 9.885944 9.586021 6.656281 10.817122 10.683037 1.395442 2.551487 3.873532 0.000000 6.948152 5.950612 1.867249 4.090794 4.959712 7.503549 1.316303 4.779889 1.372650 8.122557 8.257338 9.094529 9.348230 6.699065 10.079039 10.193744 2.265650 3.623579 4.217256 2.511007 0.000000 7.822833 4.750762 5.909562 5.833422 1.480950 7.160534 5.666787 2.359474 7.783555 9.018969 8.539702 10.416734 9.594031 6.510459 11.275201 10.908204 4.307681 3.576316 4.701171 4.199125 6.430641 0.000000 3.143745 6.204217 10.919437 6.171845 10.187806 4.593752 8.233846 8.801898 9.303508 2.189163 3.479188 1.094101 3.967414 4.556162 2.182001 3.460542 8.828973 8.142331 6.707162 10.221908 9.242811 10.924028 0.000000 4.833589 5.493137 10.826185 5.611640 9.032996 2.760227 8.483948 7.669328 10.206960 3.455446 2.170099 3.967052 1.093858 4.033415 3.463038 2.192261 8.461321 7.409670 6.039122 9.675206 9.652042 9.470939 5.061142 0.000000 5.064841 7.667309 12.531668 7.479948 11.679087 5.319946 9.894959 10.253394 10.986612 3.413628 3.915351 2.169441 3.446406 5.863240 1.095433 2.182798 10.410834 9.651917 8.146349 11.781804 10.907921 12.350940 2.503381 4.363639 0.000000 5.695806 7.407918 12.504719 7.270751 11.213966 4.662828 10.011625 9.807589 11.387794 3.905365 3.425916 3.452504 2.169550 5.683206 2.180978 1.095058 10.272318 9.369385 7.897037 11.565039 11.094200 11.757507 4.353962 2.529005 2.503008 0.000000 8.099880 5.695495 2.521469 5.027480 2.260706 7.833404 3.416034 3.081087 4.904010 9.308117 9.019066 10.577331 10.081806 7.128615 11.476797 11.254190 2.235027 2.946871 4.399756 1.084116 3.579029 3.518179 10.969327 10.082555 12.476645 12.115164 0.000000 8.366451 7.881585 2.951759 5.823830 6.967128 9.197466 3.301153 6.872130 1.014934 9.458992 9.756326 10.227275 10.783738 8.417781 11.198486 11.454392 4.358647 5.712487 6.165765 4.353646 2.097069 8.422198 10.229588 11.167839 11.899462 12.320791 5.326060 0.000000 6.779134 6.740133 3.754263 4.591907 6.788694 7.787030 2.620579 6.339555 1.017965 7.812995 8.211942 8.514723 9.245934 7.010701 9.502786 9.835751 3.991671 5.059821 5.111181 4.544018 2.056598 8.242492 8.486750 9.719938 10.179567 10.721761 5.622412 1.759543 0.000000 8.844589 5.814433 5.946091 6.712495 2.056445 8.239218 6.178867 3.279410 8.108964 10.077906 9.615163 11.470196 10.665646 7.578812 12.342509 11.980365 4.807670 4.358062 5.623261 4.381073 6.758907 1.100989 11.955221 10.528533 13.415288 12.825414 3.514868 8.640530 8.675894 0.000000 7.489145 4.493929 6.479969 6.023191 2.128364 7.040848 5.973916 2.621747 8.124646 8.776414 8.393597 10.161272 9.511762 6.289003 11.081371 10.792617 4.720286 3.855498 4.813074 4.802033 6.818612 1.102533 10.614888 9.462218 12.145332 11.679641 4.266136 8.807174 8.505952 1.814008 0.000000 7.903167 4.749534 6.517505 5.879576 2.127664 6.866941 6.143384 2.617617 8.341126 8.915443 8.272445 10.324389 9.210329 6.404753 11.067034 10.569486 4.777164 3.878352 4.803248 4.760655 6.980893 1.102570 10.928135 8.971752 12.157273 11.352321 4.082890 9.015215 8.758398 1.815293 1.808846 0.000000 C13H10N4O2S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.3596999999998 AuxInfo=1/0/N:22,16,15,13,12,20,11,17,10,18,19,21,14,9,7,6,8,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2,18.1/rA:32SSSO1ON2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5;;s1;s6s10;s10;s11;s1s2s6;s12;s13s15;s7;s8s17;s2s4s18;s3s17;s3s7s9;s5;s12;s13;s15;s16;s20;s9;s9;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4033458 0.0998240 0.0856892 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= 13530 NPrTT= 67650 LenC2= 10440 LenP2D= 31294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.58D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 246 246 246 246 246 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2063.14578322291 -2062.32643603891 0.819347183995 -2063.10318149760 -0.776745458683 -2063.54674450869 -0.443563011091 -2063.55522255203 -0.008478043346 -2063.59443360448 -0.039211052445 -2063.59793961683 -0.003506012355 -2063.59886428617 -0.000924669334 -2063.59908735740 -0.000223071231 -2063.59911586742 -0.000028510025 -2063.59912774735 -0.000011879932 -2063.59923630528 -0.000108557928 -2063.59923599813 0.000000307154 -2063.59923666862 -0.000000670490 -2063.59923701242 -0.000000343799 -2063.59923714557 -0.000000133153 -2063.59923715518 -0.000000009608 -2063.59923715565 -0.000000000474 -2063.59923715575 -0.000000000095 -2063.59923715579 -0.000000000036 -2063.59923716 20 2.056491377123e+03 -8.918595658369e+03 2.772875093910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353668. IVT= 231298 IEndB= 231298 NGot= 939524096 MDV= 327475109 LenX= 327475109 LenY= 327404972 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= 34980 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621132268. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.58D-14 1.01D-09 XBig12= 8.12D+02 1.26D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.58D-14 1.01D-09 XBig12= 5.55D+02 5.11D+00. 96 vectors produced by pass 2 Test12= 1.58D-14 1.01D-09 XBig12= 2.08D+00 1.18D-01. 96 vectors produced by pass 3 Test12= 1.58D-14 1.01D-09 XBig12= 3.04D-03 4.91D-03. 90 vectors produced by pass 4 Test12= 1.58D-14 1.01D-09 XBig12= 1.19D-06 1.01D-04. 29 vectors produced by pass 5 Test12= 1.58D-14 1.01D-09 XBig12= 1.95D-10 1.40D-06. 3 vectors produced by pass 6 Test12= 1.58D-14 1.01D-09 XBig12= 2.74D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 506 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.897 28.083 245.190 12.389 -12.768 147.562 639.431 67.597 546.101 28.194 -31.588 328.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2448S Fri Nov 3 13:21:31 2017 -88.13013 -88.11809 -88.10391 -18.83361 -18.78250 -14.07257 -14.04080 -14.01487 -14.00484 -10.02086 -10.01205 -9.98424 -9.97568 -9.96413 -9.95646 -9.94652 -9.94583 -9.94141 -9.92084 -9.91632 -9.91414 -9.91269 -7.73148 -7.71914 -7.70461 -5.75329 -5.74920 -5.74270 -5.74087 -5.73693 -5.73042 -5.72780 -5.72246 -5.71445 -1.01356 -0.98341 -0.91358 -0.89500 -0.84911 -0.82658 -0.78078 -0.74141 -0.73474 -0.71617 -0.69176 -0.67735 -0.66107 -0.64437 -0.59483 -0.56611 -0.56392 -0.54914 -0.54413 -0.51697 -0.50120 -0.48283 -0.46821 -0.45192 -0.43947 -0.43891 -0.43425 -0.42497 -0.41345 -0.40224 -0.39604 -0.39217 -0.38702 -0.37839 -0.37633 -0.36882 -0.35627 -0.35559 -0.34624 -0.33841 -0.33300 -0.33042 -0.30552 -0.30373 -0.29777 -0.26964 -0.26519 -0.25362 -0.24388 -0.23678 -0.22964 -0.22742 -0.22105 -0.21395 -0.21229 -0.19382 -0.11161 -0.07991 -0.06030 -0.04175 -0.03435 -0.02582 -0.02240 -0.01547 0.00292 0.01613 0.02571 0.03083 0.05344 0.06324 0.07817 0.08635 0.10081 0.10557 0.11107 0.11617 0.12540 0.13038 0.13964 0.14826 0.15884 0.16584 0.16724 0.17748 0.20053 0.21155 0.21825 0.22427 0.22638 0.23514 0.23707 0.24870 0.25198 0.26176 0.26988 0.27147 0.27370 0.28830 0.29458 0.29989 0.30346 0.30945 0.31298 0.31447 0.32966 0.33505 0.33688 0.34702 0.35119 0.35572 0.36612 0.36726 0.36853 0.38373 0.39798 0.40085 0.40187 0.40682 0.40910 0.41614 0.42011 0.42494 0.42676 0.44277 0.44412 0.46069 0.47526 0.48188 0.48961 0.49456 0.49965 0.50451 0.51899 0.52322 0.53491 0.54389 0.55306 0.55626 0.57216 0.58271 0.59267 0.59581 0.60468 0.60737 0.61663 0.62461 0.62782 0.63951 0.64223 0.64779 0.65271 0.68667 0.68853 0.71581 0.71733 0.72735 0.75651 0.76387 0.77177 0.78209 0.79162 0.81906 0.84740 0.85612 0.87050 0.88547 0.89365 0.89863 0.91265 0.91471 0.93862 0.97177 0.97944 0.99261 0.99577 1.01218 1.03302 1.04049 1.05341 1.06471 1.07449 1.07986 1.13215 1.13597 1.14104 1.14600 1.19009 1.27754 1.28275 1.33303 1.41085 1.43299 1.44341 1.47290 1.64341 1.68766 5.07602 5.09370 5.09900 5.10840 5.13436 5.13919 5.18446 5.22112 5.25524 7.38176 7.43135 7.52945 22.28893 22.31182 22.43390 22.47603 22.49732 22.53028 22.53916 22.56381 22.60939 22.63716 22.65924 22.67595 22.76456 31.43708 31.47669 31.53281 31.53553 41.46419 41.51956 191.63317 191.68708 191.80288 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S S O O N N N N C C C C C C C C C C C C C H H H H H H H H H H 0.303221 0.273279 0.236427 -0.096219 -0.258177 0.103552 -0.029831 0.004415 -0.564534 -0.350645 0.354281 -0.274454 -0.334310 -0.565662 -0.234129 -0.212531 0.351140 0.080156 -0.141122 -0.625900 -0.197432 -0.480827 0.245877 0.259372 0.230432 0.232354 0.306560 0.330936 0.343699 0.225960 0.241579 0.242530 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 S S S O O N N N N C C C C C C C C C C C C C 0.303221 0.273279 0.236427 -0.096219 -0.258177 0.103552 -0.029831 0.004415 0.110102 -0.350645 0.354281 -0.028577 -0.074938 -0.565662 -0.003696 0.019823 0.351140 0.080156 -0.141122 -0.319340 -0.197432 0.229242 0.00000 1.24214552e+00 -8.00003268e-01 3.33921985e-01 3.66896946e+02 2.80833089e+01 2.45189785e+02 1.23886919e+01 -1.27684164e+01 1.47561732e+02 -8.3234 -4.9788 -0.0019 -0.0009 -0.0006 0.8215 8.4705 17.9202 24.1780 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2356 17.5314 24.1767 26.4360 40.2278 78.5445 100.2837 105.0985 124.1324 138.2822 170.6920 188.6825 191.6139 196.2915 246.2173 253.8825 255.6225 290.4255 303.8470 324.5077 358.5692 367.4417 368.9298 389.5713 431.7127 433.7515 466.9729 488.6021 498.1863 521.9129 545.1795 556.1454 563.1051 570.2816 591.5684 605.3587 611.3370 631.5354 679.3574 699.3926 734.7648 735.4109 770.0533 772.9905 804.3709 831.6178 865.9847 878.6510 885.5206 905.7376 951.8713 965.8050 987.4021 1014.9319 1043.8663 1052.7727 1100.2148 1112.9721 1118.8309 1155.3863 1168.9684 1208.5841 1222.1874 1254.9493 1272.8279 1298.9971 1374.1455 1420.3368 1425.2456 1443.5719 1448.2527 1463.6455 1467.2910 1469.9818 1523.8402 1562.6912 1591.0258 1603.0862 1641.8671 1664.3381 3000.6746 3112.0467 3135.5440 3136.8311 3150.7471 3165.1833 3176.3726 3282.6337 3557.5733 3709.2173 7.1113 7.8420 7.9095 8.3710 6.4969 4.9366 2.0039 4.6575 2.5993 4.8380 5.9196 5.0686 5.7593 10.4282 5.8291 7.5548 6.1103 1.1401 7.1721 4.6677 13.5402 5.3890 8.7337 10.4800 2.1823 1.6005 7.7017 8.9899 7.9697 6.9134 6.6206 6.9131 7.9406 4.9055 5.5798 9.4027 9.5520 9.6014 7.1528 3.3004 2.5864 2.4904 1.6261 2.9706 5.9372 6.9196 1.3893 7.5323 9.2033 7.0932 1.3832 6.4302 1.3209 2.1643 5.6818 2.8918 1.5403 1.2525 1.5666 1.4511 1.1424 4.1622 2.7498 2.7893 1.5937 8.5928 4.7037 1.1483 2.9416 2.5647 1.0536 8.1768 10.6918 1.0599 10.1659 6.1553 1.4896 7.0499 3.2789 12.8780 1.0282 1.1061 1.0858 1.1045 1.0904 1.0960 1.0993 1.0957 1.0454 1.1045 0.0003 0.0014 0.0027 0.0034 0.0062 0.0179 0.0119 0.0303 0.0236 0.0545 0.1016 0.1063 0.1246 0.2367 0.2082 0.2869 0.2352 0.0567 0.3901 0.2896 1.0257 0.4287 0.7004 0.9371 0.2396 0.1774 0.9895 1.2645 1.1654 1.1095 1.1594 1.2598 1.4835 0.9400 1.1505 2.0301 2.1033 2.2562 1.9450 0.9512 0.8227 0.7936 0.5681 1.0458 2.2633 2.8195 0.6138 3.4262 4.2520 3.4284 0.7384 3.5339 0.7588 1.3136 3.6478 1.8884 1.0985 0.9141 1.1554 1.1413 0.9198 3.5821 2.4201 2.5882 1.5212 8.5428 5.2330 1.3648 3.5205 3.1489 1.3020 10.3206 13.5623 1.3494 13.9083 8.8561 2.2217 10.6744 5.2077 21.0175 5.4548 6.3114 6.2897 6.4034 6.3780 6.4692 6.5350 6.9563 7.7955 8.9536 0.0834 0.8677 0.9038 0.3470 3.4860 4.2341 0.8166 1.0655 1.5351 1.7706 0.6931 1.5677 1.7186 2.0297 3.8152 1.1279 1.9729 76.1436 0.4725 19.0651 3.6133 5.2194 1.8751 19.7352 73.6902 173.7153 33.2265 1.5757 10.2919 39.6180 9.8891 19.4348 14.4068 23.6094 14.3423 7.1700 22.8779 84.2508 6.3342 27.3999 160.0456 20.8713 68.7206 124.6707 35.8768 0.1881 0.8905 76.7327 57.5389 24.9276 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