Gaussian 09 GINC-KIMIK2025 CBGUSER 000033142 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1805999999999 0 1 AuxInfo=1/0/N:15,18,13,14,16,17,8,9,11,12,4,7,5,6,10,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.2/rA:35NN2NCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s6;s5;s5;s1s2s3;s6;s6;s8;s9;s13s14;s11;s12;s16s17;s4;s4;s7;s7;s1;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29599.inp" -scrdir="/scratch/" chk=000033142.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033142 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R35 R36 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 4 10 23 7 10 10 34 35 5 19 20 8 9 7 11 12 21 22 13 24 14 25 16 26 17 27 15 28 15 29 30 18 31 18 32 33 1.4435 1.385 1.0168 1.4571 1.3006 1.3795 1.0143 1.0137 1.5036 1.097 1.0971 1.3889 1.3889 1.5031 1.3891 1.389 1.0982 1.0984 1.3951 1.0864 1.3949 1.0865 1.3949 1.0865 1.395 1.0864 1.3947 1.0861 1.3949 1.0861 1.0861 1.3948 1.0862 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 4 4 10 7 10 10 34 1 1 1 5 5 19 4 4 8 7 7 11 2 2 2 6 6 21 5 5 13 5 5 14 1 1 2 6 6 16 6 6 17 8 8 15 9 9 15 13 13 14 11 11 18 12 12 18 16 16 17 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 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 10 23 23 10 34 35 35 5 19 20 19 20 20 8 9 9 11 12 12 6 21 22 21 22 22 13 24 24 14 25 25 2 3 3 16 26 26 17 27 27 15 28 28 15 29 29 14 30 30 18 31 31 18 32 32 17 33 33 124.7208 117.3326 117.9458 117.2977 121.0731 122.3137 116.613 110.5274 110.0711 110.1299 109.8452 109.7317 106.453 119.5704 119.5756 120.854 119.5864 119.5884 120.8251 111.855 110.3845 110.6357 108.7425 108.4487 106.6042 119.5725 121.0232 119.4042 119.5737 121.0257 119.4005 122.1793 111.0167 126.804 119.5881 121.0188 119.393 119.591 121.0288 119.3801 119.9947 120.0026 120.0027 119.9978 120.0052 119.997 120.0072 119.9974 119.9954 120.0012 120.007 119.9918 119.9937 120.0106 119.9957 120.0009 120.004 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 10 10 10 23 23 23 4 4 23 23 10 10 10 7 7 34 34 35 35 1 1 19 19 20 20 4 4 9 9 4 4 8 8 11 11 11 12 12 12 7 7 12 12 7 7 11 11 5 5 24 24 5 5 25 25 6 6 26 26 6 6 27 27 8 8 28 28 9 9 29 29 11 11 31 31 12 12 32 32 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 4 4 4 4 10 10 10 10 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 5 19 20 5 19 20 2 3 2 3 6 21 22 1 3 1 2 1 2 8 9 8 9 8 9 13 24 13 24 14 25 14 25 2 21 22 2 21 22 16 26 16 26 17 27 17 27 15 28 15 28 15 29 15 29 18 31 18 31 18 32 18 32 14 30 14 30 13 30 13 30 17 33 17 33 16 33 16 33 -178.5103 59.9731 -57.0973 1.8258 -119.6907 123.2389 -0.0146 179.9925 179.6474 -0.3455 -177.6863 61.0911 -56.6635 -179.9723 0.0194 -0.0605 179.947 179.7388 -0.2536 -90.0221 89.9958 31.6278 -148.3542 148.3294 -31.6526 -179.9804 0.1299 0.0014 -179.8883 179.9795 -0.1314 -0.0023 179.8868 -90.0243 32.1433 147.6935 89.9973 -147.835 -32.2848 -179.979 0.156 -0.0009 -179.8659 179.9823 -0.1602 0.0042 179.8617 -0.0037 -179.9669 179.8878 -0.0754 0.0055 179.9603 -179.8854 0.0693 0.0004 -179.9631 179.8676 -0.0959 -0.007 179.9522 -179.8668 0.0924 0.0069 -179.9874 179.9701 -0.0243 -0.0078 179.9865 -179.9626 0.0317 -0.0032 -179.9773 179.9604 -0.0137 0.0065 179.9806 -179.9527 0.0214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8560 LenP2D= 27384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.00D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 112 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00165 0.00206 0.00315 0.00487 0.00723 0.01223 0.01658 0.01715 0.01882 0.02032 0.02153 0.02155 0.02156 0.02158 0.02161 0.02166 0.02173 0.02173 0.02187 0.02191 0.02200 0.02213 0.02256 0.02379 0.02636 0.03290 0.03645 0.05538 0.06235 0.06526 0.07513 0.08259 0.11610 0.12862 0.13253 0.13988 0.14525 0.15569 0.15702 0.15871 0.15953 0.15995 0.15998 0.16000 0.16008 0.16018 0.16039 0.16222 0.18974 0.20876 0.21747 0.21963 0.22002 0.22014 0.22292 0.23062 0.23411 0.24343 0.25300 0.26056 0.26884 0.28004 0.32493 0.33327 0.33674 0.33810 0.34142 0.34779 0.35000 0.35201 0.35228 0.35251 0.35269 0.35270 0.35271 0.35279 0.35296 0.35336 0.37459 0.39163 0.42300 0.42342 0.42481 0.43034 0.44046 0.44505 0.45381 0.45685 0.45890 0.45993 0.46555 0.46788 0.47095 0.47496 0.48219 0.49642 0.50010 0.62515 RFO step: Lambda=-8.06818454D-09. 1 2 0.00059787 0.00000024 0.00000026 0.00000021 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 R35 R36 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 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.77975 2.64930 1.93105 2.77966 2.48140 2.65862 1.92269 1.91871 2.87890 2.09015 2.09917 2.68214 2.67756 2.89148 2.68030 2.67227 2.11301 2.11132 2.66841 2.07138 2.67233 2.07350 2.66872 2.07629 2.67301 2.06680 2.67491 2.07150 2.67121 2.07106 2.07085 2.67472 2.07175 2.67152 2.07213 2.07142 2.10124 2.03379 2.04702 2.07706 2.11117 2.08586 2.06286 1.95117 1.85375 1.94526 1.94492 1.92010 1.84513 2.11030 2.10002 2.07250 2.08841 2.11867 2.07610 1.95295 1.95744 1.93877 1.88682 1.87392 1.84882 2.10546 2.07546 2.10226 2.10787 2.08480 2.09052 2.10199 1.97491 2.20622 2.10731 2.08949 2.08638 2.10206 2.05409 2.12703 2.09822 2.09217 2.09279 2.09593 2.09213 2.09512 2.08638 2.09841 2.09840 2.09521 2.09276 2.09522 2.10106 2.08966 2.09247 2.08463 2.09793 2.10063 2.76494 0.64009 -1.36129 -0.85715 -2.98200 1.29981 0.03352 -3.09654 -2.62406 0.52907 2.96377 0.83993 -1.22532 -3.01140 0.11701 0.38326 -2.74598 -2.99272 0.16124 -0.80946 2.36166 1.26201 -1.85006 -2.98054 0.19058 -3.10987 0.02968 0.00266 -3.14098 3.10641 -0.03500 -0.00629 3.13549 -3.10865 -0.94469 1.04288 0.03744 2.20139 -2.09422 -3.13859 0.00460 -0.00138 -3.14138 3.13879 -0.00145 0.00166 -3.13858 0.00161 3.13777 -3.13791 -0.00175 0.00567 -3.14084 -3.13611 0.00056 0.00024 -3.14019 3.14024 -0.00019 -0.00081 3.14096 3.13937 -0.00204 -0.00230 3.14054 -3.13846 0.00438 -0.00130 3.13904 -3.13797 0.00238 0.00064 -3.14056 3.14107 -0.00013 -0.00035 3.14084 3.14106 -0.00093 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00005 -0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00011 0.00006 -0.00011 -0.00007 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0.00000 -0.00004 0.00002 0.00002 0.00004 0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00011 0.00009 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00003 -0.00012 -0.00007 -0.00008 -0.00046 -0.00041 -0.00042 -0.00015 -0.00029 0.00018 0.00003 0.00041 0.00040 0.00038 -0.00004 0.00013 0.00100 0.00084 -0.00123 -0.00138 -0.00024 -0.00022 -0.00029 -0.00027 -0.00027 -0.00025 0.00003 0.00009 0.00001 0.00007 -0.00002 -0.00005 0.00000 -0.00003 0.00061 0.00065 0.00064 0.00085 0.00089 0.00088 0.00027 0.00031 0.00004 0.00008 -0.00030 -0.00037 -0.00006 -0.00014 0.00002 0.00002 -0.00004 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00004 -0.00001 0.00001 0.00002 0.00004 0.00010 0.00012 -0.00005 -0.00004 -0.00005 -0.00004 0.00005 0.00005 0.00005 0.00004 -0.00006 -0.00003 -0.00008 -0.00005 0.00004 0.00001 0.00002 -0.00001 2.77978 2.64934 1.93106 2.77966 2.48139 2.65866 1.92272 1.91873 2.87889 2.09015 2.09916 2.68214 2.67756 2.89152 2.68034 2.67224 2.11298 2.11132 2.66841 2.07138 2.67233 2.07350 2.66869 2.07628 2.67304 2.06679 2.67490 2.07150 2.67120 2.07106 2.07085 2.67475 2.07175 2.67148 2.07213 2.07142 2.10123 2.03375 2.04692 2.07714 2.11095 2.08579 2.06270 1.95118 1.85373 1.94526 1.94488 1.92012 1.84515 2.11028 2.10004 2.07250 2.08837 2.11870 2.07611 1.95299 1.95746 1.93874 1.88679 1.87389 1.84884 2.10547 2.07545 2.10226 2.10787 2.08481 2.09051 2.10201 1.97480 2.20631 2.10730 2.08947 2.08642 2.10205 2.05408 2.12706 2.09821 2.09216 2.09280 2.09593 2.09212 2.09512 2.08638 2.09841 2.09839 2.09521 2.09279 2.09518 2.10106 2.08963 2.09249 2.08464 2.09789 2.10065 2.76482 0.64002 -1.36137 -0.85761 -2.98241 1.29939 0.03337 -3.09683 -2.62388 0.52910 2.96418 0.84033 -1.22494 -3.01144 0.11714 0.38425 -2.74514 -2.99394 0.15985 -0.80970 2.36144 1.26172 -1.85033 -2.98081 0.19033 -3.10984 0.02977 0.00267 -3.14091 3.10638 -0.03505 -0.00630 3.13545 -3.10804 -0.94405 1.04352 0.03829 2.20228 -2.09334 -3.13831 0.00491 -0.00134 -3.14130 3.13849 -0.00183 0.00160 -3.13871 0.00163 3.13779 -3.13795 -0.00179 0.00564 -3.14086 -3.13611 0.00057 0.00026 -3.14015 3.14022 -0.00019 -0.00079 3.14100 3.13947 -0.00193 -0.00235 3.14050 -3.13851 0.00434 -0.00125 3.13909 -3.13792 0.00242 0.00058 -3.14059 3.14099 -0.00018 -0.00031 3.14085 3.14108 -0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.003075 0.000598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.613563e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 4 10 23 7 10 10 34 35 5 19 20 8 9 7 11 12 21 22 13 24 14 25 16 26 17 27 15 28 15 29 30 18 31 18 32 33 1.471 1.402 1.0219 1.4709 1.3131 1.4069 1.0174 1.0153 1.5234 1.1061 1.1108 1.4193 1.4169 1.5301 1.4184 1.4141 1.1182 1.1173 1.4121 1.0961 1.4141 1.0972 1.4122 1.0987 1.4145 1.0937 1.4155 1.0962 1.4135 1.096 1.0958 1.4154 1.0963 1.4137 1.0965 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 4 4 10 7 10 10 34 1 1 1 5 5 19 4 4 8 7 7 11 2 2 2 6 6 21 5 5 13 5 5 14 1 1 2 6 6 16 6 6 17 8 8 15 9 9 15 13 13 14 11 11 18 12 12 18 16 16 17 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 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 10 23 23 10 34 35 35 5 19 20 19 20 20 8 9 9 11 12 12 6 21 22 21 22 22 13 24 24 14 25 25 2 3 3 16 26 26 17 27 27 15 28 28 15 29 29 14 30 30 18 31 31 18 32 32 17 33 33 120.392 116.5274 117.2857 119.0065 120.9612 119.5109 118.193 111.7935 106.2121 111.455 111.4356 110.0135 105.7181 120.9113 120.3222 118.7454 119.6569 121.3911 118.9515 111.8957 112.1529 111.0834 108.1066 107.3678 105.9294 120.6341 118.9152 120.4506 120.7721 119.45 119.7778 120.435 113.1541 126.4072 120.7401 119.719 119.5408 120.4392 117.691 121.8698 120.219 119.8723 119.9079 120.0877 119.8703 120.0415 119.5407 120.23 120.2292 120.0466 119.9062 120.0471 120.3818 119.7285 119.8896 119.4406 120.2023 120.3571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 10 10 10 23 23 23 4 4 23 23 10 10 10 7 7 34 34 35 35 1 1 19 19 20 20 4 4 9 9 4 4 8 8 11 11 11 12 12 12 7 7 12 12 7 7 11 11 5 5 24 24 5 5 25 25 6 6 26 26 6 6 27 27 8 8 28 28 9 9 29 29 11 11 31 31 12 12 32 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 4 4 4 4 10 10 10 10 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 5 19 20 5 19 20 2 3 2 3 6 21 22 1 3 1 2 1 2 8 9 8 9 8 9 13 24 13 24 14 25 14 25 2 21 22 2 21 22 16 26 16 26 17 27 17 27 15 28 15 28 15 29 15 29 18 31 18 31 18 32 18 32 14 30 14 30 13 30 13 30 17 33 17 33 16 33 16 158.4195 36.6744 -77.9959 -49.111 -170.856 74.4737 1.9204 -177.4187 -150.3478 30.3132 169.8115 48.1247 -70.2055 -172.5406 6.7043 21.959 -157.3329 -171.4699 9.2382 -46.3784 135.3132 72.3077 -106.0006 -170.7724 10.9192 -178.1823 1.7007 0.1523 -179.9648 177.9841 -2.0052 -0.3606 179.6501 -178.1126 -54.127 59.7524 2.1451 126.1306 -119.9899 -179.8277 0.2636 -0.0791 -179.9877 179.8394 -0.0832 0.0953 -179.8273 0.0922 179.781 -179.7889 -0.1002 0.3248 -179.957 -179.686 0.0322 0.0135 -179.9199 179.9223 -0.0111 -0.0465 179.9637 179.8728 -0.117 -0.1318 179.9396 -179.8204 0.251 -0.0747 179.8539 -179.7924 0.1362 0.0365 -179.9409 179.9698 -0.0076 -0.0202 179.9571 179.9696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 222.1805999999999 AuxInfo=1/0/N:15,18,13,14,16,17,8,9,11,12,4,7,5,6,10,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.2/rA:35NN2NCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s6;s5;s5;s1s2s3;s6;s6;s8;s9;s13s14;s11;s12;s16s17;s4;s4;s7;s7;s1;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351300 0.000000 2.278600 2.396758 0.000000 1.443484 2.901142 3.663671 0.000000 2.422088 4.366486 4.662118 1.503578 0.000000 4.802502 2.452142 4.291251 5.153891 6.656353 0.000000 3.662148 1.457055 2.801739 4.356694 5.811225 1.503128 0.000000 3.248386 5.198794 5.342181 2.500221 1.388941 7.469226 6.609719 0.000000 3.248177 5.170606 5.332272 2.500234 1.388878 7.411040 6.577055 2.415946 0.000000 1.385045 1.300593 1.379544 2.505892 3.754887 3.651354 2.356423 4.549368 4.533457 0.000000 5.527640 3.278724 5.141151 5.744600 7.226976 1.389141 2.500201 7.846899 8.144689 4.467337 0.000000 5.505039 3.278418 5.095195 5.741799 7.205972 1.389008 2.500113 8.183740 7.751351 4.441784 2.415887 0.000000 4.474303 6.547178 6.496983 3.782207 2.405817 8.843628 7.960408 1.395070 2.789811 5.823222 9.239633 9.514175 0.000000 4.473974 6.524625 6.488673 3.782025 2.405604 8.794341 7.933114 2.789705 1.394871 5.810618 9.493643 9.144708 2.415952 0.000000 4.974907 7.115786 6.999285 4.281343 2.777765 9.433009 8.543279 2.415912 2.416020 6.359297 9.982210 9.941934 1.394660 1.394940 0.000000 6.743224 4.507467 6.495568 6.782036 8.244268 2.406045 3.782038 8.874941 9.117190 5.756220 1.394914 2.789724 10.252118 10.462333 10.974954 0.000000 6.724741 4.507284 6.459315 6.779676 8.225869 2.406024 3.782043 9.174134 8.767582 5.736456 2.789752 1.394982 10.500236 10.146755 10.938336 2.415990 0.000000 7.266674 5.009978 7.059583 7.244152 8.699757 2.778229 4.281357 9.489981 9.401630 6.293548 2.415953 2.416085 10.841943 10.764494 11.421513 1.394772 1.394960 0.000000 2.091360 2.916939 4.059449 1.096957 2.141008 4.939044 4.314315 2.638582 3.347676 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AuxInfo=1/0/N:15,18,13,14,16,17,8,9,11,12,4,7,5,6,10,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.2/rA:35NN2NCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s6;s5;s5;s1s2s3;s6;s6;s8;s9;s13s14;s11;s12;s16s17;s4;s4;s7;s7;s1;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356853 0.000000 2.344327 2.428261 0.000000 1.470979 2.814911 3.721417 0.000000 2.479648 4.268946 4.782248 1.523450 0.000000 4.823501 2.486665 4.376987 5.016926 6.433852 0.000000 3.699773 1.470930 2.869001 4.277470 5.706564 1.530107 0.000000 2.980970 4.876978 4.955401 2.560655 1.419326 7.015821 6.199852 0.000000 3.673218 5.352770 6.009668 2.551096 1.416904 7.420619 6.814276 2.440575 0.000000 1.401950 1.313101 1.406879 2.493166 3.766234 3.703642 2.400220 4.199932 4.958162 0.000000 6.137410 3.804665 5.339777 6.420921 7.825771 1.418355 2.549637 8.337478 8.834080 4.920864 0.000000 4.922235 2.820041 5.129946 4.689555 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2.593367 5.709739 3.859404 4.271547 4.433607 4.869582 6.535503 4.997784 6.240386 0.000000 2.143147 3.052866 4.202565 1.110834 2.170992 5.107040 4.484958 3.465944 2.633887 2.949828 6.517896 4.659917 4.628462 4.045014 4.863747 7.376788 5.798274 7.073374 1.767207 0.000000 4.000663 2.157383 2.761058 4.759165 6.055913 2.157534 1.118158 6.301952 7.290868 2.683454 2.786918 3.306591 7.675064 8.508864 8.680808 4.133314 4.499838 4.836685 4.287165 5.179080 0.000000 4.149577 2.143426 2.955971 4.870875 6.338435 2.147118 1.117264 6.909161 7.381275 2.809391 2.813099 3.262208 8.319872 8.718894 9.136622 4.145230 4.462019 4.821816 4.610218 4.917500 1.784459 0.000000 1.021869 3.212905 2.518644 2.133233 2.712678 5.697038 4.463868 3.109036 3.752907 2.079225 6.971929 5.869311 4.314524 4.803907 5.038477 8.156760 7.236216 8.276290 2.980241 2.616259 4.720461 4.737099 0.000000 2.733406 4.471778 4.310336 2.754155 2.172658 6.552617 5.656266 1.096125 3.430533 3.723887 7.798399 6.464631 2.182716 3.919257 3.447169 8.794823 7.635693 8.727175 2.980887 3.816428 5.589642 6.399756 2.954088 0.000000 3.964511 5.362492 6.261232 2.749411 2.177233 7.313239 6.807283 3.435630 1.097247 5.127632 8.726812 6.638637 3.917635 2.178294 3.442272 9.450061 7.561470 8.935835 3.383001 2.369187 7.434037 7.286134 4.076942 4.336424 0.000000 6.431710 4.180915 5.232058 6.938255 8.345666 2.182671 2.745945 8.766298 9.433681 5.107370 1.098724 3.436960 10.143517 10.727876 11.051850 2.175233 3.916102 3.441924 6.319535 7.093365 2.689288 2.751751 7.178664 8.135084 9.378420 0.000000 4.149332 2.385474 4.808461 3.710548 5.019413 2.152512 2.740240 5.835531 5.764765 3.602673 3.418859 1.093702 7.117325 7.060154 7.657492 3.918169 2.197869 3.455897 2.886923 3.638821 3.553932 3.490543 5.103932 5.667666 5.550013 4.323576 0.000000 5.020641 6.927599 6.690153 4.735644 3.450484 8.971666 8.155427 2.176573 3.916580 6.177393 10.226029 8.724095 1.096190 3.438413 2.180048 11.136457 9.773876 10.934768 5.062009 5.597116 8.085459 8.898592 4.965160 2.513559 5.013820 10.606810 7.853090 0.000000 5.781881 7.528520 8.085197 4.728136 3.450784 9.534927 8.987296 3.919099 2.178225 7.109699 10.944195 8.845782 3.439408 1.095957 2.179528 11.653429 9.706908 11.093353 5.303224 4.722845 9.451685 9.551085 5.704678 5.015189 2.504903 11.582568 7.760276 4.346683 0.000000 6.186570 8.151417 8.262824 5.466568 3.943565 10.228244 9.541184 3.444879 3.444138 7.523836 11.584834 9.719008 2.183223 2.181450 1.095846 12.385764 10.658941 11.965039 5.943130 5.938705 9.724217 10.220636 6.053515 4.354136 4.348408 12.110398 8.707872 2.513804 2.513923 0.000000 8.260044 5.927369 7.499766 8.407091 9.772152 3.450974 4.726155 10.290144 10.705919 7.084260 2.177196 3.921141 11.611099 11.982366 12.401629 1.096324 3.438667 2.181568 7.601909 8.449115 4.870912 4.896840 9.122946 9.767363 10.542653 2.500560 5.014401 12.118865 12.744731 13.437078 0.000000 6.656907 4.849688 7.236503 6.035481 7.151660 3.445123 4.743884 7.952787 7.674637 6.110566 3.913908 2.177489 9.095216 8.852449 9.506418 3.438063 1.096526 2.178516 5.123665 5.865314 5.419597 5.370577 7.618649 7.845151 7.348736 5.012624 2.535827 9.808683 9.406192 10.477926 4.346939 0.000000 8.359748 6.187788 8.303544 8.060703 9.295583 3.942066 5.472018 9.963356 9.986415 7.482416 3.443540 3.448331 11.177050 11.197587 11.751652 2.183089 2.183220 1.096150 7.146379 7.973373 5.910247 5.895179 9.311059 9.657713 9.711743 4.347260 4.367746 11.786677 11.821728 12.740199 2.515768 2.514127 0.000000 2.548502 3.304842 1.017446 4.004536 4.782561 5.318926 3.829848 4.718667 6.031817 2.118329 6.264575 6.033083 5.916611 7.013638 6.968193 7.619697 7.430883 8.133505 4.346387 4.612957 3.576525 3.954970 2.425675 4.009806 6.420842 6.115000 5.651542 6.223552 7.993707 7.922023 8.407730 8.103312 9.222586 0.000000 3.276929 2.696447 1.015337 4.570513 5.730608 4.108141 2.592113 5.929121 6.945759 2.101785 4.851955 5.094276 7.252381 8.108950 8.246379 6.252560 6.442977 6.941126 4.654024 4.959864 2.356924 2.427500 3.495785 5.245260 7.132379 4.570884 4.981691 7.650985 9.048436 9.265720 6.958862 7.262965 8.034767 1.744196 0.000000 0.8491872 0.1513866 0.1349318 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 8605 LenP2D= 27541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.04D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -744.693681132313 -744.759334799994 -0.065653667680 -744.936547062407 -0.177212262414 -743.353100903064 1.583446159343 -744.793951112357 -1.440850209293 -745.010675464839 -0.216724352481 -745.019088635833 -0.008413170994 -745.019316260657 -0.000227624824 -745.019373758708 -0.000057498051 -745.019377350979 -0.000003592271 -745.019301248472 0.000076102507 -745.019301557320 -0.000000308848 -745.019301503221 0.000000054099 -745.019301637072 -0.000000133851 -745.019301646745 -0.000000009673 -745.019301646933 -0.000000000188 -745.019301647000 -0.000000000068 -745.019301647036 -0.000000000035 -745.019301647 18 7.422599150239e+02 -4.032178317628e+03 1.395281361575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01198040e+00 -1.30869630e+00 -7.78158022e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007683531 -0.008575203 -0.000995173 0.001511525 0.018714370 0.001086279 -0.004643493 -0.028608093 -0.001681784 -0.005600052 0.010245181 0.000733800 -0.025620111 -0.001697269 0.000772322 0.017889456 -0.016831259 0.000151125 0.001402790 -0.002113992 -0.000192597 0.006093926 -0.001167798 0.013118463 0.005192188 0.000632859 -0.013684515 0.009433481 0.006115152 0.000536232 -0.004071980 0.002829260 0.011564888 -0.003860969 0.003498244 -0.011573383 0.006897866 -0.000622316 0.011234416 0.006306521 0.000934591 -0.011460431 0.013398333 0.001217944 -0.000425013 -0.004268761 0.004213985 0.011142888 -0.003958004 0.004751059 -0.010774157 -0.009611569 0.009358485 -0.000027692 -0.004594953 0.003315077 0.005486757 -0.005197292 0.003361100 -0.004472840 -0.003205308 -0.007595350 0.009017175 -0.003023770 -0.007370129 -0.009635555 0.002438538 0.000483359 0.000050793 -0.005272717 -0.000286055 0.004625209 -0.005482534 0.000266219 -0.004173645 0.003995004 -0.003590500 0.004387606 0.004122904 -0.003387116 -0.004510759 0.003758261 0.000181965 0.005686902 0.003416804 0.000991924 -0.005808732 0.006742688 0.000887044 -0.000136928 -0.002838238 0.002397277 0.005892497 -0.002734879 0.002731658 -0.005914845 -0.005179664 0.004725750 0.000058511 0.001052046 -0.002660557 -0.000319326 -0.002171565 0.002653132 0.000241511 0.028608093 0.007278552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.038006702753 -745.038031636745 -0.000024933992 -745.038031677074 -0.000000040329 -745.038031713457 -0.000000036383 -745.038031737179 -0.000000023723 -745.038031738994 -0.000000001815 -745.038031739058 -0.000000000064 -745.038031739083 -0.000000000024 -745.038031739 8 7.411500787647e+02 -4.019258929867e+03 1.389496415462e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 939524096 MDV= 674739006 LenX= 674739006 LenY= 674692769 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15914 0.83119 0.82014 0.72139 0.97520 0.95455 1.18378 0.16680 0.13971 0.45375 1.15962 0.83050 0.86759 0.72735 0.88731 1.06705 1.00367 -0.04907 0.31384 0.31563 1.15906 0.83140 0.81450 0.73977 0.98899 1.00259 1.16057 0.23230 0.26710 0.49440 1.17427 0.81419 0.72944 0.68665 0.91222 0.80065 0.94089 0.10329 0.09665 0.23070 1.17441 0.81399 0.75566 0.40634 0.88167 0.79250 0.90406 -0.10263 0.14803 -0.21719 1.17443 0.81393 0.75833 0.40638 0.89735 0.88904 0.78484 -0.13907 -0.12854 0.14305 1.17428 0.81421 0.72711 0.69957 0.82900 0.90322 0.92044 0.07048 0.19428 0.20459 1.17439 0.81403 0.75149 0.55463 0.90652 0.79415 0.91076 0.08268 0.24332 0.14996 1.17440 0.81406 0.75181 0.55523 0.90177 0.79158 0.91701 0.11480 0.22052 0.20287 1.17442 0.81451 0.78214 0.18168 0.88439 0.83595 0.81374 -0.01794 0.11157 0.16027 1.17438 0.81409 0.74916 0.54802 0.90524 0.91123 0.79975 0.04718 0.19222 0.24479 1.17439 0.81400 0.75239 0.56651 0.94387 0.88712 0.77972 0.19878 0.06192 0.22781 1.17442 0.81415 0.75572 0.51834 0.90092 0.78306 0.91843 0.03015 0.19400 0.13363 1.17442 0.81415 0.75590 0.51853 0.90138 0.78760 0.91302 0.05322 0.22871 0.07308 1.17442 0.81418 0.75546 0.52932 0.91742 0.78786 0.89646 0.15646 0.21070 0.00072 1.17442 0.81416 0.75493 0.51462 0.92016 0.89573 0.78690 0.15807 -0.00514 0.21928 1.17442 0.81412 0.75451 0.52088 0.90231 0.91468 0.78436 -0.02204 0.15400 0.23022 1.17442 0.81418 0.75465 0.52558 0.91016 0.90570 0.78746 0.07183 0.09730 0.20360 0.50499 0.23644 0.51355 0.26510 0.50924 0.28437 0.51026 0.27815 0.49739 0.21701 0.51431 0.23322 0.51608 0.24910 0.51695 0.26477 0.51053 0.20829 0.51627 0.25938 0.51617 0.25817 0.51596 0.25601 0.51695 0.26377 0.51673 0.26390 0.51653 0.26107 0.49302 0.20087 0.49420 0.16813 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 33 34 35 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.405636 -0.123498 -0.690686 -0.488957 0.443141 0.400250 -0.537183 -0.381930 -0.444039 0.259273 -0.386057 -0.406504 -0.222807 -0.219996 -0.243004 -0.233136 -0.227464 -0.244885 0.258566 0.221352 0.206389 0.211581 0.285601 0.252468 0.234821 0.218286 0.281180 0.224353 0.225658 0.228032 0.219284 0.219368 0.222396 0.306110 0.337674 0.00000 8.07279960e-01 -1.29958599e+00 3.50329393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0519 -3.3032 0.8904 3.9893 -99.7840 -91.6698 -104.5538 2.2898 -3.0768 -8.9674 -1.1148 6.9994 -5.8846 2.2898 -3.0768 -8.9674 21.6292 -39.6506 2.7077 -20.4676 18.1276 25.7509 28.8118 0.2128 13.0692 0.9450 -8222.7273 -1193.3151 -466.5406 105.3048 176.5518 -100.1091 40.0886 260.9614 111.9796 -1613.1115 -1541.2914 -296.6268 -41.2081 82.3588 25.9354 0 -745.0380317 9.564E-9 6.531E-6 -0.8288338,5.2038826,-4.3750488,1.7023993,-2.2875034,-6.6670212 C01 [X(C15H17N3)] 0.80728 -1.299586 0.3503294 @ 0.000005562 -0.000007963 0.000006121 -0.000008764 -0.000008761 0.000001227 0.000001457 -0.000015284 -0.000040100 0.000002370 0.000010973 -0.000008215 -0.000001133 0.000000430 -0.000007787 -0.000007676 0.000010647 0.000009647 0.000022862 0.000003079 -0.000007353 0.000005940 0.000006994 0.000004730 0.000001312 0.000003762 0.000001605 -0.000005213 0.000009181 0.000011733 -0.000005290 -0.000003073 0.000000321 0.000003060 -0.000002656 -0.000002412 -0.000003253 -0.000000088 -0.000000440 -0.000001974 0.000000362 0.000003904 -0.000003085 0.000000494 -0.000001734 0.000003500 -0.000004992 -0.000002532 -0.000010982 -0.000002454 0.000002807 0.000006262 0.000000203 -0.000001799 0.000002384 0.000000158 0.000002115 -0.000000701 -0.000000558 0.000003473 -0.000006414 0.000001768 -0.000002958 -0.000001023 -0.000002999 -0.000001693 -0.000000003 -0.000000454 -0.000002320 -0.000002100 -0.000003087 -0.000001816 -0.000000105 0.000000319 -0.000000883 0.000001599 -0.000000015 0.000000973 -0.000000969 0.000000115 0.000004040 0.000000762 -0.000000220 -0.000000435 0.000000122 0.000001295 -0.000000661 -0.000000410 0.000003471 0.000000428 -0.000001128 -0.000000356 0.000001815 0.000000750 -0.000000656 0.000001056 -0.000002535 -0.000002146 0.000002500 0.000006017 0.000003960 0.000009849 -0.000001200 -0.000001447 0.000014795 222.1805999999999 AuxInfo=1/0/N:15,18,13,14,16,17,8,9,11,12,4,7,5,6,10,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.2/rA:35NN2NCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s6;s5;s5;s1s2s3;s6;s6;s8;s9;s13s14;s11;s12;s16s17;s4;s4;s7;s7;s1;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000033142 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H17N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:15,18,13,14,16,17,8,9,11,12,4,7,5,6,10,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.2/rA:35NN2NCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s6;s5;s5;s1s2s3;s6;s6;s8;s9;s13s14;s11;s12;s16s17;s4;s4;s7;s7;s1;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-807.inp" -scrdir="/scratch/" chk=000033142-Freq.chk nprocshared=8 mem=31GB #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 000033142 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000104 0.000032 0.076123 0.029230 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.865104e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1143.5744033890 214 500 214 64 64 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 35 35 35 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 0 0 0 222.1805999999999 AuxInfo=1/0/N:15,18,13,14,16,17,8,9,11,12,4,7,5,6,10,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.2/rA:35NN2NCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s6;s5;s5;s1s2s3;s6;s6;s8;s9;s13s14;s11;s12;s16s17;s4;s4;s7;s7;s1;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356854 0.000000 2.344327 2.428261 0.000000 1.470980 2.814912 3.721418 0.000000 2.479648 4.268946 4.782248 1.523450 0.000000 4.823501 2.486665 4.376987 5.016926 6.433852 0.000000 3.699773 1.470930 2.869002 4.277470 5.706565 1.530107 0.000000 2.980971 4.876978 4.955401 2.560655 1.419327 7.015821 6.199852 0.000000 3.673219 5.352770 6.009668 2.551096 1.416905 7.420619 6.814277 2.440576 0.000000 1.401950 1.313102 1.406879 2.493166 3.766233 3.703643 2.400221 4.199931 4.958162 0.000000 6.137409 3.804664 5.339777 6.420921 7.825771 1.418355 2.549636 8.337478 8.834080 4.920864 0.000000 4.922235 2.820041 5.129946 4.689556 6.027802 1.414106 2.568073 6.749762 6.837575 4.121986 2.439924 0.000000 4.342070 6.286369 6.266934 3.859290 2.459855 8.386278 7.605301 1.412064 2.820398 5.594109 9.701044 8.052641 0.000000 4.847419 6.664958 7.134199 3.855488 2.461237 8.729539 8.116696 2.823156 1.414138 6.187325 10.132841 8.127266 2.444334 0.000000 5.121174 7.065821 7.248291 4.370765 2.847719 9.161302 8.465659 2.451440 2.449924 6.457515 10.526821 8.671087 1.415499 1.413542 0.000000 7.270625 4.945774 6.695410 7.347733 8.710760 2.460447 3.855340 9.270959 9.620722 6.151623 1.412228 2.824832 10.591735 10.900362 11.346567 0.000000 6.277578 4.233705 6.529459 5.892932 7.137071 2.455046 3.866601 7.872006 7.824976 5.532591 2.817391 1.414497 9.104219 9.063743 9.647656 2.443147 0.000000 7.335245 5.122801 7.210069 7.126792 8.412973 2.845916 4.375880 9.068679 9.175866 6.412100 2.449375 2.453997 10.326459 10.421117 10.951214 1.415402 1.413708 0.000000 2.072595 2.476649 3.930247 1.106062 2.185378 4.319204 3.826059 2.973105 3.199309 2.593366 5.709739 3.859404 4.271547 4.433607 4.869581 6.535503 4.997783 6.240387 0.000000 2.143147 3.052866 4.202565 1.110834 2.170992 5.107040 4.484958 3.465945 2.633888 2.949827 6.517896 4.659917 4.628462 4.045014 4.863747 7.376788 5.798273 7.073375 1.767207 0.000000 4.000663 2.157383 2.761058 4.759166 6.055912 2.157534 1.118157 6.301952 7.290868 2.683455 2.786917 3.306591 7.675064 8.508863 8.680807 4.133314 4.499837 4.836684 4.287164 5.179080 0.000000 4.149577 2.143426 2.955972 4.870876 6.338435 2.147119 1.117265 6.909161 7.381275 2.809392 2.813098 3.262208 8.319872 8.718894 9.136621 4.145230 4.462019 4.821816 4.610218 4.917500 1.784459 0.000000 1.021869 3.212905 2.518644 2.133233 2.712678 5.697038 4.463868 3.109036 3.752907 2.079224 6.971929 5.869311 4.314524 4.803906 5.038476 8.156760 7.236215 8.276290 2.980241 2.616259 4.720461 4.737099 0.000000 2.733406 4.471777 4.310336 2.754155 2.172657 6.552617 5.656265 1.096125 3.430533 3.723886 7.798398 6.464631 2.182716 3.919257 3.447169 8.794823 7.635692 8.727175 2.980886 3.816427 5.589641 6.399756 2.954088 0.000000 3.964512 5.362493 6.261232 2.749411 2.177234 7.313240 6.807284 3.435631 1.097247 5.127632 8.726812 6.638637 3.917635 2.178294 3.442272 9.450061 7.561470 8.935836 3.383002 2.369188 7.434037 7.286135 4.076942 4.336424 0.000000 6.431709 4.180915 5.232058 6.938255 8.345665 2.182670 2.745944 8.766298 9.433680 5.107370 1.098724 3.436960 10.143517 10.727876 11.051849 2.175233 3.916101 3.441923 6.319535 7.093364 2.689287 2.751751 7.178664 8.135083 9.378420 0.000000 4.149332 2.385474 4.808461 3.710548 5.019413 2.152512 2.740240 5.835531 5.764765 3.602673 3.418859 1.093702 7.117325 7.060153 7.657491 3.918169 2.197869 3.455898 2.886923 3.638820 3.553932 3.490543 5.103932 5.667665 5.550013 4.323576 0.000000 5.020641 6.927599 6.690153 4.735643 3.450483 8.971666 8.155427 2.176572 3.916580 6.177393 10.226028 8.724095 1.096190 3.438412 2.180047 11.136457 9.773875 10.934768 5.062008 5.597116 8.085459 8.898592 4.965159 2.513560 5.013820 10.606809 7.853089 0.000000 5.781881 7.528520 8.085197 4.728135 3.450784 9.534926 8.987296 3.919099 2.178224 7.109698 10.944194 8.845782 3.439408 1.095957 2.179528 11.653428 9.706907 11.093353 5.303224 4.722846 9.451685 9.551085 5.704677 5.015188 2.504902 11.582567 7.760275 4.346682 0.000000 6.186570 8.151417 8.262824 5.466567 3.943564 10.228244 9.541184 3.444879 3.444139 7.523835 11.584833 9.719008 2.183222 2.181450 1.095846 12.385764 10.658940 11.965040 5.943130 5.938705 9.724217 10.220636 6.053515 4.354136 4.348408 12.110397 8.707871 2.513803 2.513923 0.000000 8.260043 5.927369 7.499766 8.407092 9.772152 3.450974 4.726154 10.290144 10.705919 7.084260 2.177196 3.921141 11.611099 11.982366 12.401629 1.096324 3.438667 2.181568 7.601909 8.449115 4.870912 4.896840 9.122946 9.767363 10.542654 2.500560 5.014401 12.118864 12.744731 13.437077 0.000000 6.656907 4.849688 7.236504 6.035481 7.151660 3.445124 4.743884 7.952787 7.674637 6.110566 3.913909 2.177490 9.095217 8.852449 9.506418 3.438064 1.096526 2.178516 5.123666 5.865314 5.419597 5.370577 7.618649 7.845151 7.348737 5.012624 2.535827 9.808683 9.406192 10.477926 4.346940 0.000000 8.359748 6.187788 8.303545 8.060703 9.295583 3.942067 5.472019 9.963357 9.986415 7.482417 3.443541 3.448331 11.177051 11.197587 11.751652 2.183090 2.183221 1.096151 7.146380 7.973373 5.910247 5.895179 9.311060 9.657713 9.711744 4.347260 4.367747 11.786677 11.821728 12.740199 2.515769 2.514127 0.000000 2.548502 3.304842 1.017446 4.004537 4.782561 5.318926 3.829849 4.718667 6.031817 2.118329 6.264575 6.033083 5.916611 7.013638 6.968193 7.619698 7.430882 8.133505 4.346387 4.612957 3.576525 3.954970 2.425675 4.009806 6.420842 6.114999 5.651543 6.223552 7.993707 7.922023 8.407730 8.103313 9.222587 0.000000 3.276928 2.696447 1.015336 4.570513 5.730608 4.108141 2.592113 5.929121 6.945759 2.101785 4.851955 5.094276 7.252381 8.108949 8.246378 6.252561 6.442977 6.941126 4.654023 4.959863 2.356925 2.427500 3.495785 5.245259 7.132379 4.570884 4.981691 7.650984 9.048435 9.265720 6.958861 7.262965 8.034768 1.744196 0.000000 C15H17N3 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 0 0 0 222.1805999999999 AuxInfo=1/0/N:15,18,13,14,16,17,8,9,11,12,4,7,5,6,10,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.2/rA:35NN2NCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s6;s5;s5;s1s2s3;s6;s6;s8;s9;s13s14;s11;s12;s16s17;s4;s4;s7;s7;s1;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8491873 0.1513866 0.1349318 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= 10153 NPrTT= 51789 LenC2= 8605 LenP2D= 27541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.04D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -744.740925611373 -744.802280620469 -0.061355009097 -744.960143408358 -0.157862787889 -744.154246163979 0.805897244379 -744.935674613357 -0.781428449378 -745.037491567707 -0.101816954350 -745.037963909528 -0.000472341822 -745.038067520611 -0.000103611083 -745.038083929416 -0.000016408805 -745.037997193219 0.000086736197 -745.037997211312 -0.000000018093 -745.037997451299 -0.000000239987 -745.037997552585 -0.000000101286 -745.037997572243 -0.000000019658 -745.037997573739 -0.000000001496 -745.037997573804 -0.000000000065 -745.037997573813 -0.000000000008 -745.037997574 17 7.411502202248e+02 -4.019259371355e+03 1.389496750167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754955. IVT= 159360 IEndB= 159360 NGot= 4160749568 MDV= 3895963694 LenX= 3895963694 LenY= 3895917457 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160749000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606000. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 4.06D+02 8.07D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 9.32D+01 1.53D+00. 105 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 3.25D-01 5.75D-02. 105 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 7.89D-05 7.71D-04. 68 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 2.39D-08 1.49D-05. 6 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 1.39D-12 8.39D-08. 3 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 6.08D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 497 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.729 5.645 173.234 2.139 18.938 116.147 410.116 14.168 327.022 4.368 54.840 213.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1545.900S Tue May 2 23:48:30 2017 -14.01338 -14.00889 -13.95577 -9.99198 -9.92640 -9.92018 -9.91415 -9.90640 -9.90621 -9.90549 -9.90446 -9.90256 -9.89820 -9.89232 -9.89020 -9.88992 -9.88938 -9.88066 -0.89444 -0.81407 -0.78997 -0.77308 -0.75655 -0.69388 -0.67763 -0.67275 -0.65617 -0.62254 -0.60318 -0.54669 -0.53746 -0.53095 -0.52381 -0.50371 -0.49402 -0.47929 -0.45330 -0.44175 -0.42226 -0.41354 -0.40456 -0.39281 -0.38968 -0.38621 -0.37319 -0.36634 -0.36593 -0.35530 -0.35387 -0.34816 -0.32388 -0.31500 -0.30098 -0.29894 -0.29570 -0.28644 -0.28196 -0.22663 -0.22545 -0.21007 -0.20768 -0.20288 -0.19183 -0.17631 -0.03895 -0.03679 -0.02410 -0.01727 0.01669 0.04469 0.07652 0.09199 0.09943 0.10368 0.10995 0.11213 0.11398 0.12739 0.13185 0.13380 0.13803 0.14491 0.14997 0.15568 0.16214 0.16462 0.17458 0.18134 0.19175 0.19503 0.21098 0.21408 0.22143 0.22546 0.23436 0.24227 0.25079 0.25770 0.26939 0.27194 0.27768 0.28201 0.28747 0.29368 0.29995 0.30165 0.30820 0.32549 0.33883 0.34239 0.34601 0.34697 0.35305 0.35692 0.36248 0.37021 0.37248 0.38013 0.38555 0.39159 0.39588 0.40113 0.41047 0.41109 0.41194 0.41953 0.42250 0.42503 0.42819 0.43078 0.43571 0.45171 0.45495 0.46401 0.47553 0.48133 0.49388 0.49730 0.50580 0.51081 0.52137 0.53953 0.56989 0.59962 0.60410 0.61705 0.62668 0.62817 0.64269 0.65342 0.65988 0.67306 0.68178 0.69970 0.71845 0.73621 0.73899 0.76648 0.77833 0.82199 0.83981 0.86520 0.88038 0.90491 0.91029 0.91524 0.92298 0.94192 0.94593 0.95165 0.97708 0.98278 1.00446 1.01812 1.03180 1.05698 1.06118 1.08547 1.09846 1.11324 1.12610 1.13460 1.15930 1.18848 1.19839 1.23192 1.26813 1.28735 1.31545 1.34012 1.36797 1.40369 1.47639 1.48870 1.52101 1.53587 22.31604 22.34132 22.42633 22.53290 22.55146 22.55568 22.57299 22.62220 22.62911 22.66198 22.67986 22.68364 22.70052 22.77696 22.79668 31.44977 31.53004 31.57968 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 33 34 35 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.405678 -0.123526 -0.690650 -0.488816 0.443052 0.400187 -0.537200 -0.381896 -0.444091 0.259324 -0.385935 -0.406444 -0.222776 -0.220074 -0.242955 -0.233165 -0.227484 -0.244878 0.258526 0.221331 0.206380 0.211577 0.285594 0.252482 0.234844 0.218264 0.281128 0.224353 0.225695 0.228011 0.219301 0.219360 0.222379 0.306113 0.337669 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 N N N C C C C C C C C C C C C C C C -0.120084 -0.123526 -0.046868 -0.008959 0.443052 0.400187 -0.119244 -0.129415 -0.209248 0.259324 -0.167671 -0.125316 0.001577 0.005621 -0.014944 -0.013864 -0.008124 -0.022499 0.00000 -7.67694470e-01 1.36784511e+00 5.59190153e-02 2.54728976e+02 5.64453490e+00 1.73233915e+02 2.13863092e+00 1.89383848e+01 1.16147068e+02 -8.2462 -7.1090 -0.0006 -0.0003 -0.0002 3.7649 16.4578 17.1226 26.6967 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2740 16.6952 26.6403 41.1545 56.4381 87.0915 156.0276 164.8958 195.4068 222.5051 232.9245 250.2516 318.3881 360.4028 368.6762 392.0331 405.1087 405.3662 451.7684 463.0877 484.3664 529.3544 572.6856 594.4631 615.1821 617.8252 645.9889 667.9257 704.1212 705.6153 736.7802 750.7379 803.2457 817.7476 855.8962 856.8844 889.7695 906.2040 912.0891 970.3163 977.8294 979.5417 983.8872 989.6731 989.8864 995.7319 1007.6283 1018.3340 1024.1849 1025.5933 1072.0822 1080.2384 1119.8585 1132.3291 1165.7625 1170.9273 1174.8525 1182.4016 1202.7399 1209.5640 1217.5970 1218.9916 1288.9873 1298.7967 1324.8349 1337.4314 1359.7279 1387.0522 1388.7821 1435.6967 1441.0317 1445.8654 1478.5569 1480.8333 1488.8619 1489.7730 1593.0231 1594.2624 1613.8492 1615.3136 1616.1175 1655.3355 2859.2070 2895.2575 2952.1541 3028.5573 3100.1656 3115.9621 3119.7121 3123.1325 3133.8300 3136.2113 3146.7921 3153.7069 3162.6994 3169.5665 3540.5880 3552.0505 3698.5874 3.8433 4.2788 4.2595 3.8783 4.0967 4.3400 3.6648 5.0041 3.0568 3.9577 3.1791 2.9196 3.1641 2.9740 1.3904 1.1727 2.7964 2.8523 2.5859 2.7345 1.6641 3.2341 3.5176 3.6467 6.2658 6.1655 4.1489 7.1965 2.3418 1.9457 1.3619 1.6176 4.3439 3.8244 1.2554 1.2474 3.9833 1.4154 1.3685 2.0374 1.4133 1.3930 1.6020 6.1940 5.9273 1.3426 1.4387 1.7968 2.0974 2.1723 1.5555 1.5846 3.4030 3.1562 1.0787 1.0560 1.1164 1.1076 2.0636 1.2487 1.7864 1.3460 1.5029 1.5022 1.4742 1.5264 1.9216 5.5076 5.3491 2.0218 2.1447 1.1529 1.5764 2.2973 1.6914 1.6992 5.7237 6.1267 1.4264 5.6693 4.0679 4.7450 1.0551 1.1000 1.0686 1.0912 1.0876 1.0867 1.0861 1.0863 1.0928 1.0914 1.0961 1.0982 1.1015 1.0957 1.0757 1.0461 1.1029 0.0005 0.0007 0.0018 0.0039 0.0077 0.0194 0.0526 0.0802 0.0688 0.1154 0.1016 0.1077 0.1890 0.2276 0.1113 0.1062 0.2704 0.2761 0.3110 0.3455 0.2300 0.5339 0.6797 0.7593 1.3971 1.3866 1.0201 1.8916 0.6841 0.5708 0.4356 0.5372 1.6513 1.5068 0.5418 0.5396 1.8580 0.6848 0.6708 1.1302 0.7962 0.7875 0.9137 3.5744 3.4220 0.7843 0.8606 1.0978 1.2963 1.3463 1.0534 1.0895 2.5144 2.3843 0.8637 0.8531 0.9079 0.9124 1.7588 1.0764 1.5604 1.1784 1.4712 1.4930 1.5245 1.6086 2.0933 6.2431 6.0785 2.4554 2.6240 1.4200 2.0304 2.9682 2.2091 2.2219 8.5580 9.1749 2.1889 8.7156 6.2598 7.6606 5.0819 5.4327 5.4872 5.8972 6.1587 6.2168 6.2281 6.2428 6.3230 6.3248 6.3948 6.4353 6.4918 6.4852 7.9452 7.7766 8.8894 0.0791 0.3431 0.4607 0.2302 3.5622 3.3848 8.0159 3.4458 2.1788 5.4095 0.6220 3.2399 2.5905 22.0100 102.0138 207.8845 0.9565 0.0167 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