Gaussian 09 GINC-KIMIK2021 CBGUSER 000148962 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.1875999999998 0 1 AuxInfo=1/0/N:13,14,12,19,18,22,21,23,20,15,11,24,17,16,8,7,10,6,9,5,3,4,2,1/CRV:6.3,8.3,9.3,12.3,13.3,14.3,17.2,22.1,23.1,24.1/rA:48O1O1OO1NNNNNN2CCCCCC3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s11;s12;s13;s7;s1s6s11;s2s5s15;s15;s8s14;s9s18;s6;s10s20;s9s10;s3s4s21;s11;s12;s12;s13;s13;s14;s14;s5;s15;s18;s18;s19;s19;s6;s7;s7;s21;s21;s8;s8;s9;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19465.inp" -scrdir="/scratch/" chk=000148962.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 000148962 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 16 16 16 16 14 14 14 14 14 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 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 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 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 20 21 21 21 22 23 16 17 24 48 24 11 17 32 16 21 38 15 39 40 19 43 44 20 23 45 22 23 12 16 25 13 26 27 14 28 29 19 30 31 17 18 33 20 34 35 36 37 22 24 41 42 46 47 1.2294 1.23 1.3532 0.9809 1.2249 1.4412 1.3882 1.0161 1.3877 1.4442 1.0158 1.4635 1.0194 1.0196 1.458 1.0192 1.0193 1.3665 1.3672 1.0114 1.3724 1.3146 1.5328 1.5251 1.097 1.5325 1.0974 1.0982 1.5308 1.0967 1.0962 1.5279 1.0975 1.0973 1.5256 1.5362 1.0963 1.5124 1.0982 1.0978 1.0953 1.0956 1.375 1.507 1.094 1.0936 1.0805 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 24 11 11 17 16 16 21 15 15 39 19 19 43 20 20 23 22 5 5 5 12 12 16 11 11 11 13 13 26 12 12 12 14 14 28 13 13 13 19 19 30 7 7 7 17 17 18 1 1 6 2 2 5 15 15 15 20 20 34 8 8 8 14 14 36 9 9 18 6 6 6 24 24 41 10 10 20 9 9 10 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 48 17 32 32 21 38 38 39 40 40 43 44 44 23 45 45 23 12 16 25 16 25 25 13 26 27 26 27 27 14 28 29 28 29 29 19 30 31 30 31 31 17 18 33 18 33 33 6 11 11 5 15 15 20 34 35 34 35 35 14 36 37 36 37 37 18 22 22 24 41 42 41 42 42 20 46 46 10 47 47 4 21 21 112.0105 122.0599 118.4053 119.3908 122.5664 119.6239 117.8096 109.553 109.5338 106.1275 109.3644 109.6953 106.2749 107.442 126.4246 126.1334 104.752 112.4484 107.3428 108.2472 110.0796 109.4226 109.2252 112.5747 109.5331 109.549 109.5176 109.1164 106.3571 111.2304 109.345 110.3109 109.7564 108.9224 107.1877 111.1789 109.4162 109.4485 109.6958 109.8908 107.1206 106.6604 109.8825 109.1157 110.8677 110.0427 110.1956 124.7853 123.0068 112.1671 124.5651 122.7451 112.6802 112.3687 110.6165 109.8285 109.0656 107.8503 106.9252 110.3152 108.9784 109.3849 110.1317 110.2373 107.7415 122.7531 104.836 132.4108 112.9165 109.3165 107.2111 108.5972 108.5993 110.1842 111.1669 120.8997 127.9334 111.8031 122.0998 126.0971 123.214 113.5651 123.2208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 48 48 17 17 17 32 32 32 11 11 32 32 21 21 38 38 16 16 16 38 38 38 39 39 39 40 40 40 43 43 43 44 44 44 23 23 45 45 20 20 45 45 23 23 22 22 5 5 5 16 16 16 25 25 25 5 5 12 12 25 25 11 11 11 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 7 7 18 18 33 33 7 7 7 17 17 17 33 33 33 15 15 34 34 35 35 9 9 18 18 6 6 41 41 42 42 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 24 24 11 11 11 11 11 11 17 17 17 17 16 16 16 16 21 21 21 21 21 21 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 23 23 23 23 22 22 23 23 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 24 4 21 12 16 25 12 16 25 2 15 2 15 1 11 1 11 24 41 42 24 41 42 17 18 33 17 18 33 14 36 37 14 36 37 18 22 18 22 10 47 10 47 20 46 9 47 13 26 27 13 26 27 13 26 27 1 6 1 6 1 6 14 28 29 14 28 29 14 28 29 19 30 31 19 30 31 19 30 31 8 36 37 8 36 37 8 36 37 2 5 2 5 2 5 20 34 35 20 34 35 20 34 35 9 22 9 22 9 22 10 46 10 46 3 4 3 4 3 4 0.1389 -179.933 151.8247 -86.9644 30.8228 -32.5664 88.6445 -153.5683 -0.0016 178.9008 -175.5684 3.3339 -0.0062 177.7216 179.8729 -2.3993 90.0028 -30.9999 -150.4286 -89.8784 149.1189 29.6903 179.2353 58.9958 -61.9267 -64.7386 175.0219 54.0995 -176.8609 62.1133 -55.4424 -60.6729 178.3013 60.7455 -179.9928 -0.0076 -0.0023 179.9828 -0.0237 -179.9554 179.9858 0.0541 -0.0492 179.9076 0.044 179.9724 -59.321 178.5785 62.2784 -178.9531 58.9464 -57.3537 61.0046 -61.0959 -177.3959 -34.6326 147.5927 88.0566 -89.7182 -151.7817 30.4435 178.3506 -60.2688 57.3697 -59.5402 61.8404 179.4789 56.5056 177.8862 -64.4753 178.5092 57.1903 -59.9058 57.3692 -63.9496 178.9543 -59.6987 178.9824 61.8863 -179.1237 -58.7884 59.9657 -57.9686 62.3667 -178.8792 59.5497 179.885 -61.361 -92.5584 88.5163 27.0454 -151.88 149.2099 -29.7154 -179.4782 58.3663 -59.4281 62.8673 -59.2883 -177.0827 -59.2081 178.6364 60.842 -148.4134 31.6061 -25.3826 154.6369 90.3961 -89.5844 0.0353 -179.9176 -179.9816 0.0654 0.5646 -179.5073 121.9751 -58.0967 -118.2004 61.7278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 15336 LenP2D= 46617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.47D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00187 0.00216 0.00320 0.00336 0.00359 0.00395 0.00505 0.00776 0.00834 0.00924 0.01021 0.01439 0.01477 0.01724 0.01758 0.01943 0.02257 0.02366 0.02451 0.02550 0.02666 0.02954 0.03440 0.03501 0.03526 0.03538 0.04179 0.04307 0.04543 0.04646 0.04787 0.04797 0.04829 0.04948 0.05154 0.05425 0.05638 0.05765 0.05920 0.06243 0.06360 0.06505 0.06828 0.08252 0.08324 0.08347 0.08398 0.09080 0.09166 0.09277 0.09897 0.11724 0.12191 0.12219 0.12324 0.12757 0.13329 0.13662 0.14934 0.15239 0.15694 0.15915 0.15934 0.15986 0.16016 0.16058 0.16131 0.17331 0.18214 0.18911 0.20773 0.21759 0.21889 0.21974 0.22288 0.22403 0.23326 0.23623 0.23968 0.24825 0.25274 0.26372 0.27188 0.27851 0.28947 0.29265 0.29364 0.29476 0.29588 0.30086 0.30503 0.30665 0.30892 0.33213 0.33768 0.33910 0.33930 0.33965 0.33985 0.34001 0.34042 0.34071 0.34107 0.34150 0.34151 0.34246 0.34394 0.34604 0.35882 0.35964 0.36050 0.36875 0.37366 0.40420 0.41158 0.43632 0.44364 0.44425 0.44464 0.44605 0.44947 0.45279 0.45987 0.47258 0.47770 0.48225 0.49769 0.50679 0.52838 0.55652 0.60899 0.83464 0.90841 0.93362 1.62319 3.87968 11.63590 RFO step: Lambda=-4.08786345D-07. 1 2 3 0.00123216 0.00000138 0.00000000 0.00000057 0.00000007 0.00000007 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.40421 2.40532 2.58541 2.08165 2.37627 2.80378 2.60362 1.93946 2.60402 2.79531 1.93456 2.77762 1.93408 1.93226 2.79199 1.93615 1.93789 2.65476 2.59691 1.93124 2.65968 2.55717 2.92418 2.93028 2.09046 2.91619 2.09581 2.09242 2.91820 2.09569 2.09473 2.91465 2.09227 2.10021 2.93510 2.95541 2.11451 2.84248 2.08734 2.08903 2.09269 2.11492 2.64176 2.91768 2.07769 2.08500 2.05406 2.05226 1.98647 2.17780 1.99597 2.08898 2.12943 2.08150 2.01493 2.00564 2.02129 1.97615 1.99926 1.98409 1.95105 1.90109 2.14291 2.20770 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-0.00011 -0.00006 0.00030 0.00046 0.00051 0.00068 0.00081 0.00002 0.00014 0.00010 0.00018 0.00060 0.00067 0.00055 0.00077 0.00062 0.00007 0.00029 0.00014 0.00151 0.00159 0.00155 0.00194 0.00202 0.00199 -0.00006 -0.00007 -0.00003 0.00002 0.00001 0.00004 -0.00002 0.00041 -0.00104 -0.00061 -0.00046 -0.00003 0.00065 0.00108 -0.00004 0.00014 0.00030 -0.00013 0.00029 0.00040 0.00046 -0.00013 -0.00001 0.00004 0.00008 0.00019 0.00025 -0.00192 -0.00200 -0.00166 -0.00174 -0.00193 -0.00201 0.00111 0.00108 0.00115 0.00095 0.00092 0.00099 0.00092 0.00089 0.00097 0.00008 0.00011 0.00011 0.00006 0.00009 0.00010 0.00008 0.00010 0.00011 0.00009 0.00011 0.00006 0.00002 0.00004 0.00000 0.00007 0.00009 0.00004 -0.00079 -0.00092 -0.00074 -0.00086 -0.00094 -0.00106 0.00114 0.00114 0.00112 0.00120 0.00120 0.00118 0.00134 0.00134 0.00132 -0.00042 -0.00102 -0.00042 -0.00102 -0.00020 -0.00080 -0.00023 -0.00044 0.00031 0.00010 0.00156 0.00206 0.00129 0.00179 0.00160 0.00210 2.40412 2.40519 2.58537 2.08140 2.37634 2.80369 2.60374 1.93942 2.60414 2.79551 1.93455 2.77755 1.93406 1.93224 2.79195 1.93614 1.93789 2.65490 2.59682 1.93123 2.65976 2.55722 2.92419 2.93010 2.09049 2.91618 2.09583 2.09240 2.91824 2.09569 2.09474 2.91464 2.09228 2.10021 2.93515 2.95547 2.11449 2.84247 2.08734 2.08902 2.09271 2.11493 2.64172 2.91762 2.07770 2.08494 2.05407 2.05227 1.98635 2.17792 1.99625 2.08870 2.12924 2.08168 2.01510 2.00576 2.02143 1.97624 1.99929 1.98415 1.95106 1.90114 2.14311 2.20771 1.85852 1.97644 1.80731 1.86021 1.94119 1.91513 1.96083 1.97601 1.88385 1.89347 1.91408 1.93338 1.85871 1.96078 1.91181 1.90936 1.91288 1.91581 1.84989 1.96889 1.92952 1.90839 1.88901 1.90563 1.85900 1.92448 1.89875 1.98341 1.91208 1.87258 1.87107 2.15962 2.08490 2.03638 2.15218 2.14720 1.98286 1.97618 1.85860 1.89171 1.92407 1.93018 1.87929 1.93214 1.88381 1.98993 1.90063 1.89465 1.85972 2.10785 1.83176 2.33726 1.87135 1.89276 1.92305 1.92122 1.92854 1.92584 1.91365 2.10537 2.26344 1.91952 2.17242 2.19085 2.18256 1.92978 2.16723 0.47803 -2.57526 1.91535 -2.26331 -0.19204 -1.44329 0.66124 2.73251 -0.20565 2.89053 -3.11953 -0.02335 0.24191 -2.82650 3.01042 -0.05799 1.75267 -0.32136 -2.43090 -1.02907 -3.10310 1.07054 3.02992 0.93266 -1.15021 -0.89586 -2.99312 1.20719 2.95610 0.87751 -1.18489 -1.05404 -3.13262 1.08816 3.01830 -0.01869 0.12717 -2.90982 0.01357 -3.09939 2.89300 -0.21996 -0.00959 -3.11386 -0.00249 3.11009 -1.10250 3.05859 1.05111 -3.12926 1.03182 -0.97565 0.97349 -1.14861 3.12710 -1.07858 1.99313 1.04968 -2.16180 -3.07894 -0.00724 -3.13124 -1.00099 1.01971 -1.02620 1.10404 3.12474 1.02047 -3.13247 -1.11177 -3.12920 1.03614 -1.00516 1.02435 -1.09350 -3.13480 -1.00062 -3.11847 1.12341 -3.13662 -1.06822 0.94992 -0.99594 1.07246 3.09060 1.02098 3.08937 -1.17567 -1.38890 1.79795 0.70031 -2.39602 2.72593 -0.37040 2.88266 0.76539 -1.25220 0.77773 -1.33953 2.92606 -1.24884 2.91708 0.89948 -1.70860 1.29250 0.37137 -2.91071 2.44765 -0.83444 0.01730 3.11716 -2.99943 0.10043 1.04658 -2.00765 3.10215 0.04792 -1.04954 2.17942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000059 0.004684 0.001232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.416800e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 20 21 21 21 22 23 16 17 24 48 24 11 17 32 16 21 38 15 39 40 19 43 44 20 23 45 22 23 12 16 25 13 26 27 14 28 29 19 30 31 17 18 33 20 34 35 36 37 22 24 41 42 46 47 1.2723 1.2728 1.3681 1.1016 1.2575 1.4837 1.3778 1.0263 1.378 1.4792 1.0237 1.4699 1.0235 1.0225 1.4775 1.0246 1.0255 1.4048 1.3742 1.022 1.4074 1.3532 1.5474 1.5506 1.1062 1.5432 1.1091 1.1073 1.5442 1.109 1.1085 1.5424 1.1072 1.1114 1.5532 1.5639 1.119 1.5042 1.1046 1.1055 1.1074 1.1192 1.398 1.544 1.0995 1.1033 1.087 1.086 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 24 11 11 17 16 16 21 15 15 39 19 19 43 20 20 23 22 5 5 5 12 12 16 11 11 11 13 13 26 12 12 12 14 14 28 13 13 13 19 19 30 7 7 7 17 17 18 1 1 6 2 2 5 15 15 15 20 20 34 8 8 8 14 14 36 9 9 18 6 6 6 24 24 41 10 10 20 9 9 10 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 48 17 32 32 21 38 38 39 40 40 43 44 44 23 45 45 23 12 16 25 16 25 25 13 26 27 26 27 27 14 28 29 28 29 29 19 30 31 30 31 31 17 18 33 18 33 33 6 11 11 5 15 15 20 34 35 34 35 35 14 36 37 36 37 37 18 22 22 24 41 42 41 42 42 20 46 46 10 47 47 4 21 21 113.8161 124.7789 114.3605 119.6899 122.0073 119.2613 115.4472 114.9144 115.8116 113.225 114.5493 113.6802 111.7872 108.9242 122.7797 126.4919 106.4863 113.2367 103.5325 106.5896 111.2265 109.7371 112.3493 113.2143 107.9438 108.483 109.6712 110.7712 106.498 112.3435 109.5371 109.397 109.6032 109.771 105.989 112.8121 110.5563 109.3413 108.2304 109.1826 106.5128 110.2685 108.783 113.6315 109.5594 107.2918 107.2112 123.7454 119.4452 116.6787 123.3066 123.022 113.6172 113.2439 106.484 108.3938 110.2359 110.5792 107.674 110.7007 107.934 114.0146 108.8991 108.556 106.5554 120.7779 104.9553 133.9079 107.2365 108.4522 110.1817 110.0788 110.4862 110.334 109.6417 120.636 129.6807 109.9807 124.4668 125.5308 125.0499 110.5633 124.1822 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 48 48 17 17 17 32 32 32 11 11 32 32 21 21 38 38 16 16 16 38 38 38 39 39 39 40 40 40 43 43 43 44 44 44 23 23 45 45 20 20 45 45 23 23 22 22 5 5 5 16 16 16 25 25 25 5 5 12 12 25 25 11 11 11 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 7 7 18 18 33 33 7 7 7 17 17 17 33 33 33 15 15 34 34 35 35 9 9 18 18 6 6 41 41 42 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 24 24 11 11 11 11 11 11 17 17 17 17 16 16 16 16 21 21 21 21 21 21 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 23 23 23 23 22 22 23 23 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 4 21 12 16 25 12 16 25 2 15 2 15 1 11 1 11 24 41 42 24 41 42 17 18 33 17 18 33 14 36 37 14 36 37 18 22 18 22 10 47 10 47 20 46 9 47 13 26 27 13 26 27 13 26 27 1 6 1 6 1 6 14 28 29 14 28 29 14 28 29 19 30 31 19 30 31 19 30 31 8 36 37 8 36 37 8 36 37 2 5 2 5 2 5 20 34 35 20 34 35 20 34 35 9 22 9 22 9 22 10 46 10 46 3 4 3 4 3 27.4335 -147.5368 109.757 -129.672 -10.9997 -82.7112 37.8598 156.5322 -11.8221 165.5691 -178.737 -1.3459 13.8546 -161.9563 172.4501 -3.3608 100.3893 -18.4568 -139.3161 -58.9649 -177.811 61.3297 173.5154 53.3465 -65.9911 -51.4401 -171.609 69.0534 169.3753 50.2815 -67.8872 -60.3931 -179.4869 62.3444 172.9369 -1.0947 7.3458 -166.6858 0.8036 -177.5801 165.7195 -12.6642 -0.5471 -178.4191 -0.1599 178.2027 -63.1851 175.2209 60.1978 -179.286 59.12 -55.9031 55.7724 -65.8217 179.1553 -61.6878 114.3125 60.2374 -123.7623 -176.2998 -0.2995 -179.4705 -57.4145 58.3587 -58.8515 63.2045 178.9777 58.4155 -179.5285 -63.7553 -179.2944 59.3603 -57.598 58.6872 -62.6581 -179.6164 -57.336 -178.6813 64.3604 -179.7202 -61.211 54.4229 -57.0646 61.4447 177.0786 58.4937 177.003 -67.3631 -79.5329 103.0675 40.1672 -137.2324 156.2381 -21.1615 165.0988 43.7886 -71.8099 44.4918 -76.8184 167.5832 -71.6302 167.0596 51.4612 -97.8718 74.1129 21.3021 -166.7132 140.2515 -47.7638 1.0045 178.6252 -171.8726 5.7482 59.8748 -115.148 177.6657 2.6429 -60.2259 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 0 0 0 0 0 0 0 0 0 0 0 0 316.1875999999998 AuxInfo=1/0/N:13,14,12,19,18,22,21,23,20,15,11,24,17,16,8,7,10,6,9,5,3,4,2,1/CRV:6.3,8.3,9.3,12.3,13.3,14.3,17.2,22.1,23.1,24.1/rA:48O1O1OO1NNNNNN2CCCCCC3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s11;s12;s13;s7;s1s6s11;s2s5s15;s15;s8s14;s9s18;s6;s10s20;s9s10;s3s4s21;s11;s12;s12;s13;s13;s14;s14;s5;s15;s18;s18;s19;s19;s6;s7;s7;s21;s21;s8;s8;s9;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.956205 0.000000 3.586627 3.979985 0.000000 4.491080 6.163787 2.268812 0.000000 2.740272 2.318993 4.763597 6.503095 0.000000 2.320317 4.002027 2.611934 3.613280 3.559727 0.000000 5.593503 3.159155 6.955508 8.983827 3.109054 6.476387 0.000000 8.072169 8.335990 10.371240 11.607427 6.668467 8.024851 7.735821 0.000000 5.516013 3.798410 4.976215 6.649392 5.132857 6.369789 4.930645 11.712949 0.000000 4.481020 4.634798 4.622276 5.698804 5.122821 5.832442 5.843673 11.702824 2.220870 0.000000 2.424912 2.858697 4.230558 5.797187 1.441192 2.418483 4.409856 6.316022 5.983021 5.820760 0.000000 3.230966 4.273000 5.506426 6.768334 2.472578 3.215076 5.177432 4.978560 7.431379 7.135231 1.532816 0.000000 4.610091 4.647069 6.685819 8.151930 2.998294 4.563641 4.854394 3.808315 8.060974 8.077394 2.549810 1.532481 0.000000 5.652975 6.175362 7.965162 9.211137 4.400044 5.626431 6.109990 2.450917 9.518667 9.395572 3.903067 2.528030 1.530820 0.000000 4.459670 2.422877 5.806063 7.747208 2.426499 5.557008 1.463518 8.270995 3.763641 4.421912 3.798266 4.841671 4.968514 6.325205 0.000000 1.229384 3.417528 3.227876 4.449264 2.390293 1.387747 5.418686 7.483910 5.756746 5.141939 1.525143 2.506155 3.886157 5.033127 4.458711 0.000000 3.523545 1.230016 4.613704 6.620671 1.388250 4.162631 2.397814 7.696420 4.040679 4.543448 2.475535 3.737112 4.066605 5.545206 1.525581 3.202086 0.000000 5.243842 2.825397 5.859074 7.820963 3.707666 6.270244 2.455850 9.773480 2.527975 3.754831 4.940137 6.172537 6.404222 7.810060 1.536242 5.327207 2.521331 0.000000 7.012748 6.916212 9.167022 10.566682 5.355070 6.955909 6.375497 1.457977 10.336842 10.447058 5.073189 3.885490 2.523474 1.527902 6.913315 6.363311 6.305445 8.393963 0.000000 4.734204 3.175951 5.066856 6.813465 4.051748 5.887938 3.809123 10.565187 1.366450 2.266522 5.092758 6.443806 7.004973 8.416621 2.532937 5.030740 3.036434 1.512389 9.215256 0.000000 2.873972 5.103485 2.394322 2.407142 4.810648 1.444173 7.690685 9.241617 6.794632 5.948331 3.797674 4.501230 5.924877 6.870607 6.627529 2.483757 5.326901 7.156353 8.261623 6.503271 0.000000 3.993977 3.792430 4.833792 6.237063 4.045638 5.525105 4.543262 10.573354 2.172590 1.372421 4.975831 6.239201 7.026146 8.342541 3.120789 4.594992 3.444576 2.642576 9.305678 1.375044 5.956650 0.000000 5.349446 4.598214 4.700571 5.975941 5.646840 6.314685 5.987274 12.312419 1.367166 1.314563 6.339692 7.768720 8.611892 10.020562 4.670223 5.783893 4.790823 3.656271 10.987020 2.203691 6.459491 2.128475 0.000000 3.542155 5.058058 1.353181 1.224942 5.349958 2.460017 7.889646 10.483900 6.057056 5.282776 4.602231 5.622794 6.969123 8.078123 6.713640 3.318426 5.502973 6.915533 9.402185 6.059804 1.507021 5.575079 5.588856 0.000000 3.248267 2.531998 4.045746 5.812009 2.066525 2.497444 4.535261 6.523036 6.041340 6.199784 1.097002 2.161308 2.798780 4.218038 4.065544 2.152047 2.592825 5.064243 5.219297 5.306506 3.926907 5.417722 6.509786 4.587462 0.000000 3.593156 4.911310 5.484795 6.517082 3.406050 2.974022 6.182565 5.097203 8.111091 7.749728 2.163045 1.097437 2.162553 2.762086 5.811276 2.732369 4.580544 7.063151 4.170186 7.231231 4.146030 6.986456 8.362771 5.417840 2.496758 0.000000 3.031594 4.866603 5.929040 6.981595 2.751037 3.642899 5.441639 5.085032 7.630105 7.065534 2.163812 1.098195 2.157969 2.731997 5.015935 2.720076 4.132220 6.379485 4.163426 6.559802 4.739810 6.163250 7.858914 5.911717 3.067741 1.757620 0.000000 5.115579 4.471112 6.604187 8.198138 3.353774 4.634823 4.963791 4.090624 8.127650 8.381048 2.791527 2.159801 1.096708 2.163600 5.182400 4.197061 4.151330 6.512519 2.743916 7.181390 6.040092 7.367552 8.764894 6.993787 2.592295 2.499801 3.062742 0.000000 4.737150 4.390663 6.968274 8.571409 2.661435 5.091842 3.959942 4.097767 7.618280 7.732453 2.783535 2.171733 1.096210 2.152546 4.234639 4.187641 3.617569 5.727734 2.749476 6.474908 6.466785 6.568883 8.261238 7.381072 3.132711 3.074131 2.525695 1.764926 0.000000 5.849291 6.637097 7.945505 9.017480 4.978729 5.482703 6.985793 2.686544 10.055855 9.859841 4.184013 2.741339 2.159813 1.097459 7.093449 5.136482 6.145019 8.531291 2.160825 9.029577 6.630770 8.905550 10.481572 7.927556 4.401380 2.519075 3.031552 2.516884 3.059494 0.000000 5.533175 6.573832 8.254750 9.369006 4.538224 5.884592 6.295275 2.701834 9.641195 9.314315 4.181959 2.763494 2.160121 1.097318 6.422235 5.138340 5.789210 7.936300 2.163202 8.471024 7.035272 8.254499 10.060512 8.280695 4.738424 3.108003 2.510488 3.067632 2.490929 1.765659 0.000000 2.939085 3.206087 5.551088 7.123655 1.016129 4.225044 3.121695 6.421946 5.542423 5.326273 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5.178025 6.722065 7.042275 2.163775 1.109056 2.182581 2.802758 5.854804 2.764425 4.481090 6.965096 4.243846 6.809439 4.850263 7.012694 6.858214 5.929783 2.533211 0.000000 2.723780 4.540675 6.594512 6.567640 2.776261 4.003006 5.452165 5.188677 6.805697 7.174738 2.169530 1.107261 2.195308 2.815674 5.038264 2.746105 3.974244 6.396980 4.252085 6.548553 5.164327 6.799051 7.162173 6.085188 3.087989 1.775810 0.000000 5.034792 3.306945 6.961558 7.811013 3.446926 4.950008 5.419789 4.170161 5.889225 6.994309 2.807909 2.180801 1.108990 2.182588 5.150431 4.248595 3.706455 6.112972 2.809025 6.209912 6.423455 6.890045 6.398486 7.064737 2.569979 2.535936 3.106301 0.000000 4.673699 3.171823 7.336797 7.691686 2.761236 5.299297 4.161876 4.168824 5.979269 7.128194 2.812892 2.178617 1.108486 2.184374 4.195473 4.243205 3.068021 5.452569 2.800869 5.920032 6.671813 6.673391 6.720416 7.202663 3.114537 3.096286 2.552668 1.770827 0.000000 5.656488 5.729239 8.619851 9.222254 5.126847 6.102649 7.256034 2.692307 8.314416 9.140207 4.261748 2.820008 2.193453 1.107184 7.138609 5.260226 5.819770 8.338814 2.161763 8.498294 7.450483 9.018149 8.711808 8.472097 4.455331 2.602984 3.162326 2.546497 3.106738 0.000000 5.301476 5.643189 8.900246 9.090895 4.669869 6.359962 6.361653 2.720226 8.366186 9.223357 4.238979 2.788860 2.180985 1.111385 6.467993 5.224045 5.420009 7.854339 2.177282 8.273177 7.634193 8.833466 8.935843 8.558073 4.770604 3.123410 2.582033 3.098491 2.544178 1.777786 0.000000 2.458254 3.241215 5.215480 4.773009 1.026317 3.591377 3.391020 7.290656 4.826061 5.107590 2.123881 2.982700 3.740144 5.000314 2.564194 2.464469 2.086232 3.890662 6.056310 4.136723 4.479996 4.351391 5.337294 4.674610 2.959337 3.904349 2.844706 4.280184 3.345921 5.623768 4.922335 0.000000 4.320115 3.319783 5.552246 4.938674 2.482371 4.986736 2.175105 8.749359 4.015783 4.517897 3.900698 4.954392 5.342289 6.675700 1.118950 4.248358 2.167395 2.175675 7.426800 2.883549 5.611586 3.322198 4.817765 5.188241 4.326037 5.911693 4.936497 5.676252 4.652931 7.435963 6.666892 2.163486 0.000000 6.738798 2.863219 6.389722 6.664876 4.190020 6.542108 2.540815 9.338135 2.643219 4.395939 5.346356 6.411645 6.224907 7.619764 2.155533 6.168467 2.881684 1.104575 7.898801 2.152206 7.350994 3.503627 3.978036 6.671845 5.135698 7.301410 6.825251 6.067062 5.476933 8.398791 7.974758 4.585058 3.057485 0.000000 6.513694 4.011467 6.208011 5.899225 4.456803 6.587766 2.796181 10.363882 3.356968 4.252069 5.763985 6.947792 7.075675 8.477686 2.181521 6.205823 3.487021 1.105465 8.962172 2.157211 7.095775 2.979352 4.386275 6.234947 5.801515 7.863153 7.144868 7.124921 6.320734 9.262949 8.645459 4.472560 2.424988 1.784256 0.000000 7.267059 5.412216 9.553183 10.372484 5.740808 7.468130 6.881346 2.101628 8.105383 9.476834 5.292174 4.247518 2.817156 2.170649 7.084726 6.679848 5.867096 8.092958 1.107406 8.453930 8.928742 9.305627 8.763689 9.650314 5.170410 4.436625 4.796647 2.600646 3.153789 2.490221 3.087368 6.435773 7.712341 7.824591 9.049265 0.000000 6.974818 5.230678 9.757397 10.212436 5.277012 7.647890 5.842513 2.186613 8.071988 9.485925 5.230403 4.203358 2.762388 2.174873 6.326150 6.621761 5.390242 7.503785 1.119165 8.143881 9.054291 9.052888 8.908694 9.684237 5.391499 4.753042 4.425865 3.084526 2.527308 3.082157 2.548442 5.782673 6.903536 7.270022 8.329256 1.784707 0.000000 3.236175 4.232683 2.538291 3.798932 3.537967 1.023726 6.547292 8.566445 4.542981 3.921432 2.622078 3.810230 4.888456 6.165516 5.283032 2.079884 4.147650 5.677606 7.356408 4.768044 2.130123 4.401477 4.021778 2.696604 2.278143 3.707351 4.442256 4.701735 5.303586 6.135215 6.582810 3.999194 5.188504 6.248941 6.506606 7.252563 7.595195 0.000000 6.588406 4.089273 7.868098 7.448573 4.243761 7.321650 1.023473 8.783595 5.080832 6.345160 5.691893 6.366033 6.144234 7.260484 2.115521 6.483681 3.408971 2.682340 7.517446 4.151097 8.117198 5.130830 6.285442 7.688575 5.979234 7.441552 6.359041 6.437040 5.142009 8.232008 7.254831 4.164749 2.580405 2.741664 2.605629 7.806733 6.681872 7.378030 0.000000 5.628118 3.464334 7.702540 7.399360 3.230458 6.571085 1.022506 7.149612 5.354898 6.616355 4.567849 4.936618 4.609738 5.617623 2.124803 5.541353 2.704813 3.403832 5.915365 4.628761 7.553567 5.564079 6.477329 7.449948 4.983082 6.038643 4.874948 5.048678 3.568766 6.616996 5.560895 3.214422 2.609618 3.491748 3.768712 6.308125 5.106762 6.684026 1.708327 0.000000 2.450416 6.322094 3.334682 2.628358 4.647462 2.103907 7.530720 10.015862 6.511279 5.222843 4.115033 5.035348 6.501136 7.555149 6.278686 2.585026 5.658141 6.875713 8.979715 6.133966 1.099467 5.309698 5.994229 2.181343 4.554446 4.975461 5.005418 6.776059 6.808020 7.550061 7.544383 4.393185 5.637933 7.767110 7.347357 9.196635 9.170923 3.001452 8.176981 7.565513 0.000000 3.762542 6.597231 2.684312 3.213678 5.434938 2.128744 8.437365 10.420554 6.466955 5.057996 4.609097 5.561699 6.925432 8.000108 7.103509 3.313979 6.260381 7.468191 9.367380 6.455443 1.103337 5.609196 5.657574 2.189430 4.644042 5.253977 5.844115 6.932863 7.397966 7.824434 8.208764 5.495101 6.675271 8.238929 8.070600 9.385777 9.685212 2.509423 9.152898 8.558281 1.808107 0.000000 8.846611 7.583633 11.733877 12.340171 7.612020 9.438934 8.440361 1.024564 10.367258 11.730050 7.241109 5.952985 4.668500 3.404069 8.895587 8.506515 7.855686 10.047066 2.119073 10.584168 10.845974 11.445128 11.085333 11.686529 7.333830 6.093672 6.152565 4.824644 4.882868 3.601774 3.711616 8.114375 9.441602 9.778691 10.906943 2.399966 2.599877 9.368129 9.263345 7.686938 10.954533 11.307075 0.000000 7.851082 7.462475 11.273806 11.601690 6.980833 8.794205 8.016493 1.025488 10.294187 11.439669 6.628719 5.212548 4.192016 2.748040 8.435532 7.727751 7.464456 9.754867 2.109868 10.319412 10.114512 11.056673 10.979036 11.035908 6.966439 5.395098 5.131717 4.719065 4.404300 3.039873 2.550250 7.301093 8.800995 9.658103 10.545575 2.990865 2.556142 8.903372 8.828795 7.158472 10.066941 10.625062 1.697438 0.000000 6.567093 2.438187 5.052330 6.176390 4.305179 5.538431 4.465869 9.278615 1.021968 3.208203 4.827809 6.032055 5.947649 7.426535 3.578241 5.613305 3.186572 2.765313 7.804929 2.138364 6.412114 3.193482 2.145540 5.775198 4.148227 6.622438 6.769716 5.424779 5.595122 7.933381 8.042745 5.043752 4.347787 2.492846 3.710037 7.457717 7.481653 4.902579 5.015138 5.174641 7.133530 7.055509 9.726396 9.790528 0.000000 5.270477 4.794270 3.569371 2.981945 4.487025 4.789489 5.072547 11.264203 3.291936 2.172910 5.266259 6.755995 7.482399 8.971378 3.720799 4.946840 4.197445 3.146318 9.875538 2.253053 4.730500 1.086964 3.238091 3.492330 5.289527 7.366322 6.975400 7.504850 7.124791 9.468678 9.147174 4.389421 3.278317 4.133295 3.150126 9.932225 9.557966 4.801743 5.266715 5.768523 5.057005 5.606916 11.979583 11.453948 4.235378 0.000000 6.745836 4.299296 3.472420 5.287364 5.446040 4.972671 6.654281 10.703991 2.181081 2.172243 5.450351 6.815971 7.158591 8.635484 5.432406 5.674441 4.849827 4.659487 9.284582 3.304627 5.455511 3.266343 1.086011 4.647645 4.639749 7.065394 7.616169 6.564056 7.149791 8.859759 9.288736 6.106809 5.804506 4.813800 5.412111 8.868844 9.221632 4.153025 7.214315 7.306254 6.413022 5.775598 11.242359 11.248827 2.604529 4.249633 0.000000 5.204098 5.121139 1.101563 2.580801 5.009852 3.550068 6.824097 11.222311 3.484794 1.462503 4.996984 6.502165 7.385525 8.850876 5.364897 4.451997 4.984049 4.941876 9.868331 3.543463 3.333304 2.480337 2.418687 2.074217 4.648552 6.713699 7.000306 7.150782 7.423551 9.039606 9.233598 5.258140 5.168936 5.650303 5.429491 9.724836 9.846343 3.196617 7.329562 7.375960 4.172294 3.763243 11.953127 11.561388 4.359105 2.809653 2.805943 0.000000 0.3002085 0.1388992 0.1100661 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= 274 274 274 274 274 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 15676 LenP2D= 48016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.52D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 268 269 269 270 270 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1175.21118873835 -1175.02181442102 0.189374317336 -1175.60812490732 -0.586310486303 -1175.53595442566 0.072170481661 -1175.72228196685 -0.186327541194 -1175.80199838361 -0.079716416759 -1175.80352077048 -0.001522386865 -1175.80383631374 -0.000315543260 -1175.80391774214 -0.000081428401 -1175.80385450369 0.000063238447 -1175.80385226112 0.000002242571 -1175.80385515413 -0.000002893008 -1175.80385514240 0.000000011726 -1175.80385518351 -0.000000041108 -1175.80385518820 -0.000000004688 -1175.80385518850 -0.000000000298 -1175.80385518857 -0.000000000076 -1175.80385518861 -0.000000000042 -1175.80385519 18 1.171956962720e+03 -7.025097948929e+03 2.539076231759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95262787e+00 1.68121858e+00 -8.72248135e-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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 7 7 7 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 1 1 1 1 1 1 1 -0.022274474 0.002340680 0.040352761 -0.012556507 -0.020049756 -0.040005051 0.010530082 0.022386350 -0.013749239 -0.029606190 -0.030018647 0.007547344 0.005019775 0.015517895 -0.009578617 0.009958124 0.002293788 0.009392083 0.008501229 0.012358983 -0.003215249 0.014376312 -0.002850309 0.001758268 -0.011873984 0.006635590 -0.019651515 -0.006773614 -0.019023826 0.025043863 -0.000501876 -0.002960290 0.000463885 0.002018541 0.006158996 0.000141970 0.000996847 -0.005876582 0.004440332 -0.002560600 0.004009802 -0.008810849 -0.007640326 0.002199638 -0.006403162 0.017030211 -0.018582638 -0.041981762 0.008139195 0.008764599 0.040541788 -0.010390606 -0.007439643 0.007065496 -0.003398032 -0.004468728 0.002370135 0.032772355 0.020739657 -0.007770856 0.009304441 0.008317274 -0.005719427 0.023571302 0.001273045 0.022853206 -0.035546845 -0.009778664 -0.016772787 0.010490728 0.001362327 0.005644142 -0.000988638 0.001672744 -0.006549816 0.000622624 -0.005514885 -0.001806638 -0.001124147 -0.000520767 0.007590484 0.000241041 0.000790682 -0.007606054 -0.003320405 0.007117217 0.000172042 0.004571817 -0.004906979 -0.001188449 0.000626617 0.000396999 0.008355324 -0.001913193 -0.000334592 0.005038107 -0.006801557 -0.005649548 0.013551145 0.005934030 -0.001347446 -0.004644197 0.002977888 0.008897099 0.002230885 -0.000903494 -0.001586474 -0.006791964 -0.012567526 0.012552430 -0.000908269 -0.000682361 0.003823714 -0.004171779 -0.004346306 0.013015395 -0.002428532 0.012317348 -0.004039468 -0.003475007 -0.001741225 -0.002779906 0.005715596 -0.001789613 -0.010406613 0.002220274 0.011816147 0.001710840 -0.006479447 0.000447097 -0.004706804 0.011760872 -0.000353253 0.001838677 -0.006194374 0.003697210 -0.001403386 0.003121356 -0.005087897 -0.002361572 -0.000264717 -0.011218291 0.000433098 -0.001203593 0.041981762 0.012139692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1175.85789590634 -1175.85793748004 -0.000041573696 -1175.85793575416 0.000001725879 -1175.85793794989 -0.000002195727 -1175.85793797753 -0.000000027645 -1175.85793800140 -0.000000023866 -1175.85793800398 -0.000000002583 -1175.85793800407 -0.000000000089 -1175.85793800412 -0.000000000054 -1175.85793800 9 1.170395277937e+03 -7.117368992025e+03 2.585942217853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758568 -18.748377 -18.741831 -18.740488 -14.074685 -14.043356 -14.040341 -14.024400 -13.996029 -13.967398 -10.014162 -10.012979 -10.009325 -9.981628 -9.964433 -9.963723 -9.960545 -9.940653 -9.937476 -9.932032 -9.915615 -9.902166 -9.892223 -9.887357 -0.977309 -0.963779 -0.960053 -0.952886 -0.897523 -0.860764 -0.853873 -0.829898 -0.824336 -0.792639 -0.736954 -0.730436 -0.694738 -0.676186 -0.663157 -0.626641 -0.597744 -0.586001 -0.560952 -0.552613 -0.547358 -0.538578 -0.529242 -0.522194 -0.514183 -0.480919 -0.471044 -0.452589 -0.446400 -0.442495 -0.439487 -0.436663 -0.426577 -0.421188 -0.409348 -0.407530 -0.402684 -0.394029 -0.391841 -0.385341 -0.380018 -0.374354 -0.368552 -0.358666 -0.352610 -0.350574 -0.343814 -0.342020 -0.339352 -0.335650 -0.327255 -0.313809 -0.305642 -0.296669 -0.288562 -0.279878 -0.275059 -0.254068 -0.242975 -0.238123 -0.236914 -0.228262 -0.221509 -0.209558 -0.198235 -0.196097 -0.169650 -0.057440 -0.044009 -0.037020 -0.022267 -0.013804 0.045240 0.045843 0.055165 0.061328 0.066597 0.080166 0.087698 0.095055 0.100478 0.101481 0.105888 0.113990 0.116694 0.119153 0.124853 0.128454 0.132025 0.133908 0.139187 0.144220 0.148062 0.151554 0.158497 0.159515 0.163144 0.168420 0.173979 0.176566 0.181791 0.186044 0.187779 0.190755 0.198232 0.203791 0.207329 0.214433 0.218054 0.224273 0.229027 0.232867 0.236443 0.239081 0.248490 0.256575 0.267756 0.275783 0.289610 0.293825 0.298504 0.303141 0.305360 0.312759 0.316377 0.319750 0.324132 0.333265 0.337055 0.343554 0.351390 0.358213 0.362866 0.369888 0.372930 0.375757 0.379198 0.394338 0.399841 0.404488 0.412931 0.418136 0.422636 0.428918 0.431805 0.444029 0.454200 0.455899 0.457597 0.471167 0.473760 0.477609 0.487079 0.489449 0.493293 0.498210 0.499046 0.514185 0.517822 0.529320 0.549746 0.556042 0.569107 0.587181 0.590219 0.597328 0.609231 0.617703 0.643381 0.653080 0.664334 0.669184 0.673866 0.684990 0.698184 0.716721 0.723265 0.743941 0.748038 0.766899 0.772841 0.785076 0.798896 0.801858 0.806969 0.813533 0.825710 0.838722 0.854530 0.866777 0.876677 0.879473 0.895017 0.904966 0.907869 0.928517 0.929640 0.942307 0.948731 0.954701 0.962286 0.970281 0.977125 0.991070 0.996111 1.005293 1.024690 1.032072 1.047111 1.052643 1.072277 1.077704 1.084569 1.096604 1.105183 1.115420 1.134955 1.139041 1.153220 1.165821 1.179104 1.182064 1.193932 1.214018 1.230295 1.256155 1.274890 1.306703 1.357306 1.374192 1.398840 1.424314 1.453949 1.476731 1.541778 1.552620 1.676802 1.705554 1.737142 1.765952 22.366394 22.417607 22.438652 22.447926 22.490011 22.538634 22.582822 22.584009 22.592115 22.624153 22.633689 22.658905 22.670320 22.686034 31.433384 31.457836 31.468606 31.472954 31.481040 31.510032 41.530827 41.556157 41.571416 41.581556 29.115935 29.117314 29.117604 29.117300 22.044016 22.044875 22.045674 22.046914 22.049352 22.050135 15.957109 15.958121 15.956429 15.955797 15.959266 15.956025 15.957718 15.956809 15.954759 15.956400 15.960204 15.957149 15.957855 15.957634 2.441996 2.089085 2.154413 2.477044 2.812395 2.147793 2.128128 1.877768 2.012377 1.763976 1.623679 1.512730 1.541069 1.683540 1.618607 1.565171 1.621321 1.663663 1.566256 1.594268 1.540124 1.524850 1.771906 1.284658 1.316006 1.517772 1.293174 1.287738 1.338451 1.487477 1.114099 1.253253 1.457498 1.436742 1.349598 1.380747 1.247994 1.379897 1.414340 2.036386 1.609799 1.761452 1.719495 1.451401 1.465808 1.821665 1.601181 1.724574 1.518301 1.480788 1.392274 1.966083 1.200639 1.384586 1.403941 1.053407 1.712106 2.213794 2.286320 2.151873 2.100172 1.696262 1.948482 2.328412 2.382511 1.729703 1.614226 2.099047 1.937597 2.250458 2.235635 1.768814 1.291709 1.337608 1.238058 1.346218 1.166669 1.199700 1.139217 1.449367 1.605474 1.271117 1.513493 1.369152 1.440159 1.433699 1.528904 1.446565 1.364421 1.316993 1.250833 1.344456 1.483519 1.571895 1.397435 1.341012 1.484127 1.383118 1.347243 1.647924 1.559714 1.628957 1.424352 1.454701 1.422034 1.506351 1.574192 1.613654 1.395343 1.634186 1.591221 1.633430 1.420889 1.898351 1.671217 1.644021 1.416827 1.565434 1.665834 1.517447 1.872685 1.410691 1.501587 1.611741 1.715925 1.751904 1.781366 1.831894 1.950669 1.797087 1.920360 2.163133 2.229145 2.105634 2.498764 2.583223 1.894246 1.978272 2.055398 2.011136 2.003894 2.066475 2.451618 2.332834 2.145563 2.443954 2.182157 2.384786 2.547553 2.313803 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13252 0.85919 0.97184 0.85800 1.16448 1.18385 1.02987 0.42440 0.42682 0.22140 1.13249 0.85921 0.96754 0.86564 1.12341 1.23079 1.03101 0.41368 0.44732 0.22869 1.13232 0.85945 0.94202 0.89529 1.22179 1.15446 1.07495 0.45850 0.41702 0.31087 1.13254 0.85916 0.97525 0.85800 1.15839 1.07118 1.14314 0.36431 0.38060 0.31742 1.15921 0.83105 0.82778 0.73198 1.12698 0.98052 0.99000 0.42343 0.15625 0.16584 1.15921 0.83110 0.82963 0.71764 1.02621 1.07947 0.99150 0.26492 0.28913 0.16816 1.15924 0.83125 0.82542 0.77819 0.94580 0.95969 1.18731 0.17546 0.22355 0.51431 1.15931 0.83121 0.83222 0.76614 0.90786 1.18616 0.98082 0.18135 0.52121 0.20416 1.15921 0.83103 0.83971 0.73327 1.06384 1.04188 1.00472 0.32573 0.22611 0.15782 1.15965 0.83060 0.86529 0.78172 0.98593 1.06017 0.91868 0.33053 0.30536 0.01267 1.17434 0.81402 0.73011 0.63152 0.90042 0.77976 0.91778 0.08867 0.02428 0.14316 1.17430 0.81418 0.72507 0.62923 0.83362 0.89907 0.92700 0.03483 0.15101 0.19152 1.17428 0.81423 0.72252 0.62303 0.86466 0.88827 0.90825 0.04849 0.13114 0.16915 1.17431 0.81420 0.72511 0.60964 0.86003 0.89121 0.90368 0.07320 0.14768 0.16386 1.17439 0.81407 0.73148 0.59984 0.84514 0.83887 0.89488 0.07700 0.05763 0.17349 1.17454 0.81397 0.78581 0.27412 0.80498 0.82019 0.85274 0.11426 0.12535 0.02920 1.17456 0.81402 0.79055 0.25381 0.76868 0.84481 0.86019 0.13206 0.06980 0.02235 1.17424 0.81417 0.72379 0.65690 0.87731 0.88819 0.91940 0.13012 0.16161 0.20253 1.17436 0.81430 0.73090 0.61727 0.78301 0.90057 0.93023 0.03843 0.18212 0.22653 1.17437 0.81409 0.75830 0.32973 0.87401 0.91030 0.78289 0.10905 -0.01097 -0.15837 1.17428 0.81420 0.73474 0.67174 0.80531 0.88502 0.96389 0.04781 0.13212 0.21235 1.17434 0.81417 0.75252 0.55787 0.85389 0.83707 0.91783 0.20294 0.08519 0.20377 1.17434 0.81436 0.77403 0.40365 0.82624 0.81211 0.94585 0.16921 0.10421 0.13429 1.17467 0.81403 0.80559 0.23578 0.84077 0.77547 0.80853 0.12133 0.13833 0.06578 0.51083 0.24374 0.51150 0.28296 0.51010 0.26223 0.51296 0.29014 0.51344 0.28681 0.51181 0.26835 0.51355 0.30192 0.48645 0.18036 0.51594 0.27368 0.50627 0.24395 0.51074 0.25150 0.51639 0.27437 0.51457 0.30632 0.48982 0.18566 0.50054 0.21584 0.49980 0.21485 0.50303 0.22548 0.50983 0.24543 0.50357 0.22339 0.50311 0.23807 0.47928 0.16701 0.50972 0.18920 0.50954 0.21687 0.41152 0.17159 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 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N N N N N 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 H H H H H H H -0.272362 -0.299767 -0.466683 -0.259998 -0.393026 -0.356988 -0.600243 -0.570451 -0.383317 -0.250595 -0.204082 -0.379811 -0.344015 -0.362923 -0.206794 0.204855 0.269173 -0.548255 -0.397716 0.416600 -0.441469 -0.399587 -0.158303 0.219748 0.245430 0.205548 0.227669 0.196902 0.199758 0.219843 0.184525 0.333198 0.210380 0.249783 0.237762 0.209236 0.179111 0.324516 0.283620 0.285355 0.271497 0.244737 0.273040 0.258817 0.353714 0.301077 0.273589 0.416898 0.00000 9.00168745e-01 2.15207084e+00 -7.70213259e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2880 5.4700 -1.9577 6.2441 -156.1314 -136.6974 -140.2926 -3.7741 11.5715 15.8555 -11.7576 7.6764 4.0812 -3.7741 11.5715 15.8555 25.9551 -7.7946 -61.4286 -29.1217 122.7306 7.4371 -36.2975 47.1409 11.0037 -7.4384 -8497.4069 -3282.2781 -1068.4351 175.5271 361.1817 -411.9170 319.3123 178.2392 265.0315 -1982.1413 -1579.6108 -742.5534 43.1257 15.2202 -139.8647 0 -1175.857938 8.524E-9 3.707E-5 -8.7415006,5.7072266,3.034274,-2.8059358,8.6031146,11.7882111 C01 [X(C14H24N6O4)] 0.9001687 2.1520708 -0.7702133 @ 0.000000032 -0.000034714 0.000002398 -0.000018773 -0.000000206 0.000059997 -0.000015114 -0.000020136 0.000047240 -0.000049228 0.000029723 0.000098431 -0.000016100 -0.000096519 -0.000085116 -0.000014255 0.000073560 -0.000046698 -0.000011014 -0.000007281 0.000017806 0.000009246 0.000016268 0.000006683 0.000053987 -0.000111357 -0.000036421 0.000016280 0.000062934 0.000046555 -0.000040634 0.000002540 0.000089380 0.000001656 -0.000015806 -0.000010042 0.000021764 0.000005194 -0.000003259 -0.000010353 0.000000301 0.000005795 -0.000016021 0.000019963 0.000011574 0.000072095 0.000101499 0.000023989 0.000029226 0.000024806 -0.000042651 0.000020642 0.000001805 -0.000001627 -0.000006489 -0.000002466 -0.000000119 -0.000035366 0.000047804 0.000086716 -0.000057160 -0.000098599 0.000064129 0.000007951 0.000035861 -0.000007684 -0.000014684 0.000051776 -0.000057987 0.000074434 -0.000000212 -0.000207701 0.000002048 -0.000004419 -0.000014717 0.000010689 -0.000006599 0.000002393 -0.000005568 0.000007954 -0.000004980 -0.000006789 0.000007969 -0.000004338 -0.000000650 -0.000005225 -0.000000669 -0.000000725 -0.000001990 -0.000003689 0.000000924 -0.000000403 -0.000004860 -0.000007248 0.000005394 0.000005705 -0.000021240 -0.000008887 -0.000014046 -0.000017594 0.000000723 -0.000013619 0.000013166 0.000002341 0.000008223 -0.000007573 -0.000001563 -0.000005542 0.000009503 -0.000006875 -0.000000985 0.000024787 -0.000023245 0.000013720 0.000013861 -0.000009033 0.000007267 -0.000004069 0.000005230 -0.000023340 -0.000006027 0.000018134 -0.000006118 0.000012824 0.000009728 -0.000005218 -0.000002538 -0.000007598 0.000005843 -0.000000063 -0.000000448 -0.000014461 -0.000010560 0.000019817 -0.000012755 -0.000001825 -0.000002109 0.000002388 -0.000008946 -0.000012519 0.000004005 0.000011495 -0.000073117 0.000018406 316.1875999999998 AuxInfo=1/0/N:13,14,12,19,18,22,21,23,20,15,11,24,17,16,8,7,10,6,9,5,3,4,2,1/CRV:6.3,8.3,9.3,12.3,13.3,14.3,17.2,22.1,23.1,24.1/rA:48O1O1OO1NNNNNN2CCCCCC3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s11;s12;s13;s7;s1s6s11;s2s5s15;s15;s8s14;s9s18;s6;s10s20;s9s10;s3s4s21;s11;s12;s12;s13;s13;s14;s14;s5;s15;s18;s18;s19;s19;s6;s7;s7;s21;s21;s8;s8;s9;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000148962 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H24N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.1875999999998 0 1 AuxInfo=1/0/N:13,14,12,19,18,22,21,23,20,15,11,24,17,16,8,7,10,6,9,5,3,4,2,1/CRV:6.3,8.3,9.3,12.3,13.3,14.3,17.2,22.1,23.1,24.1/rA:48O1O1OO1NNNNNN2CCCCCC3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s11;s12;s13;s7;s1s6s11;s2s5s15;s15;s8s14;s9s18;s6;s10s20;s9s10;s3s4s21;s11;s12;s12;s13;s13;s14;s14;s5;s15;s18;s18;s19;s19;s6;s7;s7;s21;s21;s8;s8;s9;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7137.inp" -scrdir="/scratch/" chk=000148962-Freq.chk nprocshared=8 mem=21GB #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 000148962 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 16 16 16 16 14 14 14 14 14 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 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 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 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| 0.000266 0.000069 0.090994 0.013688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.146927e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2185.1735642231 288 672 288 91 91 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 48 48 48 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 0 0 0 0 0 0 0 0 0 0 0 0 0 316.1875999999998 AuxInfo=1/0/N:13,14,12,19,18,22,21,23,20,15,11,24,17,16,8,7,10,6,9,5,3,4,2,1/CRV:6.3,8.3,9.3,12.3,13.3,14.3,17.2,22.1,23.1,24.1/rA:48O1O1OO1NNNNNN2CCCCCC3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s11;s12;s13;s7;s1s6s11;s2s5s15;s15;s8s14;s9s18;s6;s10s20;s9s10;s3s4s21;s11;s12;s12;s13;s13;s14;s14;s5;s15;s18;s18;s19;s19;s6;s7;s7;s21;s21;s8;s8;s9;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.008523 0.000000 4.669578 5.423928 0.000000 4.088480 6.162128 2.330028 0.000000 2.856418 2.333318 4.994427 5.024892 0.000000 2.337784 4.617919 2.808170 3.399502 3.375241 0.000000 5.847079 3.178233 7.277510 7.030030 3.334171 6.518604 0.000000 7.894002 7.042381 10.956282 11.481653 6.833716 8.571882 7.926151 0.000000 6.194000 2.855141 4.280521 5.296000 4.223091 5.113615 4.597981 9.843989 0.000000 5.719391 4.412273 2.497979 3.489132 4.782093 4.352366 5.924525 11.072450 2.233941 0.000000 2.441871 2.936515 4.701606 5.110926 1.483696 2.494409 4.744832 6.405759 4.782559 5.107008 0.000000 3.034613 3.854696 6.118458 6.470017 2.531288 3.608509 5.389245 5.049226 6.146909 6.641760 1.547408 0.000000 4.482356 3.622753 7.155636 7.680934 3.104670 4.907712 5.143497 3.868381 6.305968 7.275684 2.580386 1.543181 0.000000 5.462467 5.105232 8.542447 9.009767 4.525765 6.111097 6.307800 2.484515 7.832130 8.804917 3.953907 2.564756 1.544245 0.000000 4.886226 2.487418 5.821808 5.625616 2.454645 5.273731 1.469854 8.286064 3.473308 4.525147 3.869239 4.870812 4.964785 6.335089 0.000000 1.272253 4.156398 3.920050 3.986618 2.383808 1.377986 5.650991 7.605119 5.299654 4.944574 1.550638 2.556645 3.947529 5.120971 4.574639 0.000000 4.161797 1.272842 5.243621 5.498977 1.377779 4.256334 2.480843 7.211133 3.254467 4.369123 2.536080 3.561627 3.646168 5.122350 1.553186 3.558298 0.000000 5.953209 2.929547 5.658758 5.676584 3.661564 5.852451 2.467123 9.506429 2.529574 3.777318 4.887446 6.079247 6.151055 7.592504 1.563937 5.483260 2.546512 0.000000 6.877953 5.569442 9.670003 10.246871 5.507443 7.422625 6.617096 1.477458 8.372199 9.650259 5.151388 3.945074 2.571086 1.542368 6.905047 6.473438 5.787405 8.074509 0.000000 5.702823 3.050027 4.358232 4.712837 3.799954 5.073733 3.805928 9.999109 1.404841 2.293013 4.695053 6.098613 6.388475 7.914268 2.562265 5.054635 2.887125 1.504176 8.542610 0.000000 2.888865 5.829322 2.395737 2.479243 4.505190 1.479214 7.428840 9.952158 5.797153 4.471766 3.868796 4.954979 6.326957 7.484431 6.099348 2.499534 5.352814 6.529506 8.842183 5.616588 0.000000 5.391862 4.040549 3.362920 3.499108 4.197949 4.605444 4.823323 10.779272 2.222949 1.407441 4.906110 6.419973 7.007653 8.535832 3.440990 4.827413 3.693920 2.670841 9.352990 1.397960 4.796436 0.000000 6.182807 3.780215 3.256035 4.668811 4.772327 4.684729 5.780017 10.511247 1.374224 1.353197 5.020450 6.468043 6.856149 8.380572 4.506728 5.221500 4.122112 3.682385 9.066919 2.261481 5.147435 2.212013 0.000000 3.776456 5.707862 1.368138 1.257469 4.709374 2.434219 7.126737 10.839401 4.985989 3.270342 4.477968 5.828641 7.046674 8.366823 5.695375 3.357795 5.232550 5.794306 9.612513 4.710774 1.543972 3.642398 4.218817 0.000000 3.358497 2.508751 4.412776 5.311794 2.088616 2.598338 5.015019 6.584919 4.202594 4.693902 1.106223 2.185029 2.798480 4.238494 4.079372 2.220978 2.594934 4.815729 5.263733 4.431567 4.044249 4.726528 4.368419 4.518748 0.000000 3.318683 4.627785 6.179553 6.716173 3.458590 3.536347 6.459243 5.178024 6.722066 7.042275 2.163776 1.109057 2.182580 2.802757 5.854804 2.764426 4.481091 6.965097 4.243846 6.809440 4.850263 7.012694 6.858215 5.929783 2.533211 0.000000 2.723780 4.540675 6.594512 6.567640 2.776261 4.003006 5.452165 5.188676 6.805697 7.174738 2.169530 1.107261 2.195308 2.815674 5.038263 2.746105 3.974244 6.396980 4.252085 6.548553 5.164327 6.799051 7.162173 6.085188 3.087988 1.775810 0.000000 5.034792 3.306945 6.961559 7.811012 3.446926 4.950007 5.419789 4.170162 5.889225 6.994308 2.807909 2.180801 1.108990 2.182588 5.150430 4.248595 3.706455 6.112972 2.809026 6.209912 6.423454 6.890044 6.398486 7.064736 2.569978 2.535936 3.106300 0.000000 4.673699 3.171823 7.336797 7.691686 2.761236 5.299296 4.161876 4.168825 5.979269 7.128194 2.812892 2.178616 1.108486 2.184374 4.195473 4.243206 3.068021 5.452569 2.800869 5.920033 6.671813 6.673391 6.720416 7.202663 3.114536 3.096287 2.552667 1.770827 0.000000 5.656488 5.729239 8.619852 9.222254 5.126848 6.102649 7.256035 2.692307 8.314416 9.140207 4.261749 2.820009 2.193453 1.107184 7.138610 5.260227 5.819770 8.338814 2.161763 8.498295 7.450483 9.018150 8.711809 8.472097 4.455331 2.602984 3.162326 2.546498 3.106739 0.000000 5.301476 5.643189 8.900247 9.090896 4.669870 6.359963 6.361653 2.720225 8.366187 9.223358 4.238980 2.788860 2.180985 1.111385 6.467994 5.224046 5.420009 7.854340 2.177281 8.273178 7.634193 8.833467 8.935844 8.558074 4.770604 3.123410 2.582034 3.098491 2.544178 1.777787 0.000000 2.458254 3.241215 5.215481 4.773009 1.026317 3.591378 3.391020 7.290656 4.826061 5.107590 2.123881 2.982700 3.740144 5.000313 2.564194 2.464470 2.086232 3.890662 6.056310 4.136723 4.479996 4.351391 5.337294 4.674610 2.959336 3.904349 2.844706 4.280184 3.345920 5.623768 4.922335 0.000000 4.320115 3.319783 5.552246 4.938674 2.482370 4.986736 2.175105 8.749358 4.015783 4.517897 3.900697 4.954392 5.342288 6.675699 1.118950 4.248358 2.167394 2.175675 7.426800 2.883549 5.611586 3.322198 4.817764 5.188241 4.326036 5.911693 4.936497 5.676251 4.652930 7.435963 6.666892 2.163485 0.000000 6.738799 2.863220 6.389722 6.664877 4.190020 6.542109 2.540816 9.338136 2.643219 4.395939 5.346356 6.411645 6.224908 7.619764 2.155534 6.168468 2.881684 1.104575 7.898801 2.152206 7.350994 3.503627 3.978036 6.671845 5.135698 7.301411 6.825252 6.067062 5.476934 8.398792 7.974759 4.585059 3.057486 0.000000 6.513694 4.011467 6.208011 5.899225 4.456802 6.587766 2.796181 10.363882 3.356968 4.252068 5.763984 6.947792 7.075674 8.477685 2.181521 6.205822 3.487020 1.105465 8.962171 2.157211 7.095775 2.979352 4.386275 6.234946 5.801514 7.863153 7.144867 7.124921 6.320733 9.262949 8.645459 4.472560 2.424988 1.784257 0.000000 7.267059 5.412215 9.553184 10.372484 5.740809 7.468130 6.881346 2.101628 8.105383 9.476834 5.292175 4.247518 2.817156 2.170649 7.084727 6.679848 5.867096 8.092958 1.107407 8.453931 8.928743 9.305627 8.763690 9.650314 5.170410 4.436625 4.796647 2.600647 3.153789 2.490221 3.087368 6.435773 7.712341 7.824592 9.049265 0.000000 6.974818 5.230678 9.757398 10.212437 5.277013 7.647891 5.842513 2.186613 8.071989 9.485925 5.230404 4.203359 2.762389 2.174873 6.326151 6.621762 5.390243 7.503785 1.119165 8.143882 9.054292 9.052888 8.908695 9.684238 5.391499 4.753043 4.425866 3.084527 2.527309 3.082158 2.548441 5.782673 6.903536 7.270023 8.329256 1.784707 0.000000 3.236175 4.232683 2.538291 3.798932 3.537968 1.023726 6.547292 8.566444 4.542982 3.921433 2.622079 3.810230 4.888455 6.165515 5.283032 2.079885 4.147650 5.677607 7.356408 4.768045 2.130123 4.401477 4.021779 2.696604 2.278143 3.707351 4.442256 4.701734 5.303586 6.135215 6.582811 3.999195 5.188504 6.248942 6.506606 7.252563 7.595195 0.000000 6.588406 4.089273 7.868098 7.448573 4.243760 7.321651 1.023473 8.783596 5.080832 6.345159 5.691893 6.366033 6.144234 7.260484 2.115522 6.483681 3.408970 2.682340 7.517446 4.151097 8.117198 5.130829 6.285442 7.688574 5.979234 7.441552 6.359040 6.437040 5.142009 8.232008 7.254832 4.164748 2.580405 2.741663 2.605628 7.806733 6.681872 7.378030 0.000000 5.628118 3.464334 7.702540 7.399360 3.230457 6.571085 1.022506 7.149612 5.354898 6.616354 4.567849 4.936617 4.609738 5.617623 2.124803 5.541353 2.704813 3.403832 5.915365 4.628762 7.553567 5.564079 6.477330 7.449948 4.983082 6.038643 4.874948 5.048678 3.568766 6.616996 5.560895 3.214422 2.609618 3.491748 3.768712 6.308126 5.106762 6.684026 1.708328 0.000000 2.450416 6.322094 3.334682 2.628358 4.647462 2.103907 7.530720 10.015862 6.511280 5.222843 4.115033 5.035348 6.501136 7.555148 6.278685 2.585025 5.658141 6.875712 8.979715 6.133966 1.099467 5.309698 5.994228 2.181343 4.554446 4.975461 5.005418 6.776059 6.808019 7.550061 7.544383 4.393185 5.637932 7.767110 7.347356 9.196635 9.170924 3.001453 8.176981 7.565512 0.000000 3.762542 6.597231 2.684312 3.213677 5.434938 2.128744 8.437365 10.420554 6.466955 5.057996 4.609097 5.561699 6.925432 8.000108 7.103508 3.313978 6.260381 7.468190 9.367380 6.455443 1.103336 5.609195 5.657574 2.189430 4.644042 5.253977 5.844115 6.932863 7.397966 7.824435 8.208765 5.495102 6.675271 8.238929 8.070599 9.385777 9.685212 2.509422 9.152897 8.558280 1.808107 0.000000 8.846611 7.583633 11.733877 12.340171 7.612020 9.438934 8.440361 1.024564 10.367259 11.730050 7.241109 5.952984 4.668500 3.404069 8.895587 8.506515 7.855686 10.047066 2.119073 10.584168 10.845974 11.445128 11.085333 11.686529 7.333830 6.093672 6.152565 4.824644 4.882868 3.601774 3.711616 8.114374 9.441602 9.778691 10.906943 2.399966 2.599877 9.368129 9.263345 7.686939 10.954533 11.307075 0.000000 7.851081 7.462474 11.273807 11.601690 6.980833 8.794205 8.016494 1.025488 10.294187 11.439669 6.628719 5.212548 4.192016 2.748041 8.435532 7.727751 7.464457 9.754867 2.109868 10.319412 10.114511 11.056673 10.979036 11.035908 6.966439 5.395098 5.131716 4.719065 4.404300 3.039873 2.550249 7.301092 8.800995 9.658103 10.545575 2.990865 2.556142 8.903372 8.828795 7.158472 10.066941 10.625062 1.697439 0.000000 6.567094 2.438187 5.052331 6.176390 4.305179 5.538431 4.465868 9.278615 1.021968 3.208203 4.827809 6.032056 5.947648 7.426535 3.578241 5.613305 3.186572 2.765313 7.804929 2.138364 6.412114 3.193482 2.145541 5.775197 4.148227 6.622438 6.769716 5.424778 5.595121 7.933381 8.042745 5.043752 4.347786 2.492846 3.710038 7.457717 7.481653 4.902579 5.015138 5.174641 7.133530 7.055509 9.726396 9.790528 0.000000 5.270478 4.794271 3.569371 2.981945 4.487025 4.789490 5.072547 11.264203 3.291936 2.172910 5.266259 6.755995 7.482399 8.971378 3.720799 4.946841 4.197445 3.146318 9.875538 2.253054 4.730500 1.086964 3.238090 3.492330 5.289528 7.366323 6.975401 7.504850 7.124791 9.468679 9.147175 4.389422 3.278317 4.133295 3.150125 9.932226 9.557966 4.801745 5.266714 5.768523 5.057005 5.606916 11.979583 11.453948 4.235378 0.000000 6.745836 4.299295 3.472420 5.287364 5.446039 4.972671 6.654281 10.703991 2.181081 2.172243 5.450351 6.815971 7.158591 8.635484 5.432405 5.674441 4.849827 4.659486 9.284581 3.304627 5.455511 3.266343 1.086011 4.647645 4.639749 7.065394 7.616169 6.564056 7.149790 8.859759 9.288736 6.106809 5.804505 4.813800 5.412111 8.868843 9.221632 4.153025 7.214315 7.306254 6.413022 5.775598 11.242359 11.248826 2.604529 4.249633 0.000000 5.204099 5.121140 1.101563 2.580801 5.009853 3.550068 6.824097 11.222312 3.484795 1.462503 4.996984 6.502166 7.385525 8.850877 5.364896 4.451997 4.984049 4.941876 9.868331 3.543464 3.333305 2.480337 2.418686 2.074216 4.648552 6.713699 7.000307 7.150782 7.423551 9.039606 9.233598 5.258141 5.168936 5.650304 5.429491 9.724837 9.846344 3.196618 7.329563 7.375960 4.172294 3.763243 11.953127 11.561388 4.359106 2.809653 2.805944 0.000000 C14H24N6O4 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 0 0 0 0 0 0 0 0 0 0 0 0 0 316.1875999999998 AuxInfo=1/0/N:13,14,12,19,18,22,21,23,20,15,11,24,17,16,8,7,10,6,9,5,3,4,2,1/CRV:6.3,8.3,9.3,12.3,13.3,14.3,17.2,22.1,23.1,24.1/rA:48O1O1OO1NNNNNN2CCCCCC3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s11;s12;s13;s7;s1s6s11;s2s5s15;s15;s8s14;s9s18;s6;s10s20;s9s10;s3s4s21;s11;s12;s12;s13;s13;s14;s14;s5;s15;s18;s18;s19;s19;s6;s7;s7;s21;s21;s8;s8;s9;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002085 0.1388992 0.1100661 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= 18528 NPrTT= 94104 LenC2= 15676 LenP2D= 48016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.52D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 269 269 273 273 275 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1175.29801350099 -1175.02763620559 0.270377295402 -1175.60378070061 -0.576144495015 -1175.69759436206 -0.093813661450 -1175.84428800947 -0.146693647409 -1175.85406975404 -0.009781744572 -1175.85740525305 -0.003335499017 -1175.85772856062 -0.000323307561 -1175.85780419151 -0.000075630895 -1175.85781015932 -0.000005967807 -1175.85791831183 -0.000108152512 -1175.85791781852 0.000000493309 -1175.85791889007 -0.000001071548 -1175.85791906352 -0.000000173456 -1175.85791910832 -0.000000044797 -1175.85791911212 -0.000000003802 -1175.85791911224 -0.000000000117 -1175.85791911238 -0.000000000145 -1175.85791911241 -0.000000000028 -1175.85791911 19 1.170395423538e+03 -7.117369412198e+03 2.585942505324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307166. IVT= 271990 IEndB= 271990 NGot= 2818572288 MDV= 1952333763 LenX= 1952333763 LenY= 1952250378 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= 41616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049288. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 3.03D+02 4.14D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 1.77D+02 1.86D+00. 144 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 2.58D-01 4.33D-02. 144 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.79D-04 7.78D-04. 89 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 1.98D-08 1.06D-05. 7 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 1.56D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 7.63D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 674 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.110 12.720 201.822 4.897 -0.204 180.568 308.473 31.550 329.727 3.941 -16.577 401.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4180S 2017-07-22T16:23:52.000+02:00 -18.75853 -18.74838 -18.74182 -18.74048 -14.07468 -14.04334 -14.04034 -14.02441 -13.99603 -13.96740 -10.01417 -10.01297 -10.00930 -9.98163 -9.96444 -9.96374 -9.96054 -9.94065 -9.93749 -9.93203 -9.91562 -9.90217 -9.89222 -9.88736 -0.97729 -0.96378 -0.96005 -0.95288 -0.89751 -0.86076 -0.85387 -0.82990 -0.82434 -0.79264 -0.73696 -0.73044 -0.69474 -0.67619 -0.66316 -0.62664 -0.59775 -0.58601 -0.56095 -0.55261 -0.54736 -0.53858 -0.52923 -0.52219 -0.51419 -0.48092 -0.47104 -0.45259 -0.44640 -0.44249 -0.43949 -0.43666 -0.42657 -0.42119 -0.40935 -0.40753 -0.40268 -0.39403 -0.39184 -0.38533 -0.38002 -0.37436 -0.36855 -0.35867 -0.35261 -0.35056 -0.34381 -0.34202 -0.33935 -0.33565 -0.32726 -0.31380 -0.30564 -0.29667 -0.28856 -0.27988 -0.27506 -0.25406 -0.24295 -0.23812 -0.23691 -0.22827 -0.22152 -0.20955 -0.19823 -0.19610 -0.16965 -0.05744 -0.04402 -0.03702 -0.02226 -0.01382 0.04523 0.04584 0.05516 0.06133 0.06660 0.08016 0.08769 0.09506 0.10047 0.10148 0.10588 0.11399 0.11670 0.11915 0.12484 0.12845 0.13201 0.13389 0.13919 0.14422 0.14807 0.15156 0.15849 0.15947 0.16314 0.16841 0.17398 0.17656 0.18179 0.18605 0.18778 0.19075 0.19824 0.20380 0.20735 0.21440 0.21805 0.22423 0.22903 0.23287 0.23645 0.23908 0.24850 0.25661 0.26777 0.27579 0.28964 0.29383 0.29852 0.30314 0.30538 0.31275 0.31636 0.31974 0.32413 0.33329 0.33706 0.34355 0.35142 0.35822 0.36289 0.36986 0.37293 0.37576 0.37918 0.39437 0.39986 0.40450 0.41293 0.41823 0.42264 0.42894 0.43182 0.44404 0.45425 0.45592 0.45759 0.47115 0.47376 0.47762 0.48714 0.48946 0.49335 0.49823 0.49906 0.51419 0.51785 0.52933 0.54972 0.55597 0.56912 0.58710 0.59023 0.59734 0.60924 0.61772 0.64339 0.65310 0.66431 0.66917 0.67385 0.68498 0.69817 0.71669 0.72325 0.74394 0.74802 0.76691 0.77287 0.78507 0.79887 0.80185 0.80693 0.81353 0.82575 0.83871 0.85448 0.86677 0.87667 0.87946 0.89502 0.90495 0.90790 0.92850 0.92963 0.94230 0.94873 0.95471 0.96231 0.97025 0.97713 0.99109 0.99610 1.00531 1.02469 1.03207 1.04712 1.05265 1.07231 1.07772 1.08460 1.09660 1.10522 1.11542 1.13496 1.13905 1.15322 1.16583 1.17911 1.18205 1.19393 1.21402 1.23028 1.25613 1.27488 1.30666 1.35733 1.37417 1.39888 1.42431 1.45396 1.47674 1.54179 1.55260 1.67679 1.70558 1.73715 1.76593 22.36638 22.41762 22.43865 22.44793 22.49000 22.53864 22.58283 22.58401 22.59211 22.62415 22.63368 22.65889 22.67032 22.68603 31.43339 31.45784 31.46861 31.47295 31.48103 31.51004 41.53086 41.55617 41.57143 41.58155 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 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N N N N N 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 H H H H H H H -0.272511 -0.299632 -0.466604 -0.259962 -0.392533 -0.357234 -0.600204 -0.570438 -0.383293 -0.250634 -0.204627 -0.379781 -0.343980 -0.362930 -0.206893 0.205387 0.268611 -0.548022 -0.397707 0.416593 -0.441408 -0.399679 -0.158245 0.219661 0.245632 0.205562 0.227679 0.196903 0.199756 0.219847 0.184517 0.333152 0.210424 0.249716 0.237723 0.209229 0.179108 0.324520 0.283630 0.285363 0.271441 0.244731 0.273038 0.258813 0.353667 0.301125 0.273571 0.416921 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N N N N C C C C C C C C C C C C C C -0.272511 -0.299632 -0.049683 -0.259962 -0.059381 -0.032714 -0.031211 -0.038586 -0.029626 -0.250634 0.041004 0.053460 0.052679 0.041434 0.003530 0.205387 0.268611 -0.060584 -0.009370 0.416593 0.074764 -0.098555 0.115325 0.219661 0.00000 1.26874363e+00 2.06341076e+00 -4.11977631e-01 2.18110474e+02 1.27200725e+01 2.01821591e+02 4.89725146e+00 -2.04239587e-01 1.80567989e+02 -0.0008 0.0003 0.0004 3.1275 4.4832 8.9668 19.4436 24.2840 30.7659 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2660 23.8419 30.7528 33.8222 42.8235 51.2832 59.5596 65.2144 80.5446 96.2532 102.9983 121.2564 122.7039 135.5942 145.0372 151.1137 163.3207 197.7754 206.9241 233.7203 244.9662 248.2706 264.7453 281.1414 293.4864 330.2252 332.8738 350.0315 369.0676 389.9142 408.6246 446.2334 470.9612 496.0909 543.4162 582.1602 601.5960 623.4712 632.1433 651.8018 655.4621 665.1529 680.1896 696.1057 718.2308 726.5285 736.5927 737.9446 760.0758 788.7364 793.1979 834.0833 843.8726 862.8950 882.9006 907.2457 930.3960 937.4044 953.7051 968.6888 991.4682 997.7630 1005.3360 1028.5533 1041.0902 1061.7735 1087.4145 1091.9401 1093.6222 1109.7710 1116.4896 1119.6211 1146.2400 1149.4389 1159.2458 1191.9511 1197.9537 1199.4890 1209.6319 1222.4601 1236.2080 1245.1019 1249.7064 1253.6928 1272.3522 1278.4009 1285.3889 1293.0262 1299.4194 1313.9394 1316.2729 1320.2015 1343.4811 1355.3559 1360.4605 1384.9079 1388.7710 1400.0195 1446.7163 1454.9719 1457.1049 1462.3844 1467.1854 1474.6235 1481.7070 1486.1270 1491.9470 1516.6485 1578.8860 1602.0549 1617.8218 1627.2275 1638.5427 1641.0621 1928.7323 2857.7822 2861.3118 2957.5384 2971.0056 2980.8866 3006.8625 3008.9632 3013.3540 3023.7995 3036.5471 3039.9784 3056.8738 3074.2063 3134.4741 3242.3262 3257.9873 3451.7667 3476.7122 3490.3840 3530.9179 3565.8890 3579.3719 3607.9180 6.5638 1.8412 4.7571 5.4688 6.6077 5.6308 3.8440 4.4526 5.9667 5.1399 3.4786 4.3546 2.2785 4.6013 1.6539 2.2055 3.0339 4.0562 5.2592 1.8673 3.2763 2.8628 3.5485 5.9770 4.7753 2.2329 4.6975 3.9846 3.4875 5.0508 2.9966 3.7642 2.8075 1.4731 2.9356 4.4485 1.2978 2.0208 1.9011 1.3952 3.4300 2.8024 1.2137 4.4349 4.7059 3.0219 1.6135 2.5328 4.3680 1.2238 1.4852 3.4048 1.6631 4.4809 1.5980 3.0943 4.6047 1.9930 2.4527 2.3968 2.3525 2.9843 2.4716 2.6707 3.4739 2.8836 2.8763 2.2671 2.5692 3.2215 2.2831 1.4548 1.4794 1.4665 1.3645 1.4826 1.5875 1.4029 1.6505 1.5986 2.0213 1.5188 1.7081 2.1312 1.3672 1.3812 1.0534 1.1621 1.4164 1.3712 1.3655 1.4078 1.3844 2.3198 1.5884 1.6578 1.4624 2.7699 1.0963 2.1836 1.2874 1.0775 1.1934 1.1703 1.7173 1.7990 1.0909 1.4539 4.0762 6.8288 5.0841 3.8558 1.0943 1.1208 1.1318 1.0824 1.0716 1.0639 1.0600 1.0608 1.0868 1.0603 1.0949 1.0884 1.0634 1.0988 1.1023 1.1021 1.1015 1.0994 1.1009 1.0448 1.0448 1.0772 1.0772 1.0825 1.0975 1.0992 0.0014 0.0006 0.0027 0.0037 0.0071 0.0087 0.0080 0.0112 0.0228 0.0281 0.0217 0.0377 0.0202 0.0498 0.0205 0.0297 0.0477 0.0935 0.1327 0.0601 0.1158 0.1040 0.1465 0.2783 0.2423 0.1435 0.3067 0.2876 0.2799 0.4524 0.2948 0.4416 0.3669 0.2136 0.5108 0.8883 0.2767 0.4628 0.4476 0.3492 0.8682 0.7305 0.3308 1.2661 1.4303 0.9398 0.5158 0.8127 1.4868 0.4486 0.5506 1.3956 0.6978 1.9658 0.7339 1.5006 2.3485 1.0318 1.3144 1.3251 1.3625 1.7505 1.4718 1.6647 2.2184 1.9154 2.0039 1.5926 1.8105 2.3377 1.6768 1.0745 1.1452 1.1416 1.0804 1.2411 1.3423 1.1892 1.4228 1.4075 1.8199 1.3873 1.5717 1.9736 1.3041 1.3300 1.0255 1.1447 1.4091 1.3948 1.3939 1.4457 1.4723 2.5107 1.7321 1.8734 1.6617 3.1987 1.3519 2.7236 1.6105 1.3577 1.5136 1.4993 2.2214 2.3409 1.4306 1.9704 5.9869 10.3265 7.8402 6.0154 1.7310 1.7783 2.4806 5.2081 5.1693 5.4829 5.5129 5.5535 5.7894 5.6561 5.8575 5.8634 5.7769 5.9830 6.0688 6.1366 6.3762 6.8094 6.8850 7.3344 7.4410 7.7317 7.9126 8.1095 8.2842 8.4304 0.6939 1.6873 1.3336 0.2280 2.8593 1.3191 2.1506 6.2481 17.6643 6.5359 5.2492 13.6676 4.3996 5.2450 16.3417 22.6429 0.8869 8.2076 2.4646 25.7245 40.4595 24.8569 33.9267 11.8066 24.0075 0.8805 23.8974 29.1459 5.2730 3.2822 41.9616 4.1744 62.0318 176.7943 4.5728 10.0780 208.3002 53.1070 94.9098 211.1555 79.8577 16.1098 70.0286 16.8793 16.9344 5.4691 9.7044 28.9446 5.7806 1.2536 19.4224 7.4086 26.0344 2.3301 0.4806 9.5164 2.7817 1.7342 7.6934 6.3702 4.7247 8.6163 3.6115 3.4073 5.3083 5.7063 62.1448 230.8360 17.8270 10.4133 32.2258 334.6484 20.9041 35.4077 137.5781 183.4366 9.1660 7.6865 26.6278 25.2608 25.8441 28.6286 33.0075 48.3356 30.8043 5.9369 0.8905 15.4516 25.4762 24.9019 14.4149 18.1159 4.6599 5.2134 0.8640 7.0434 16.7924 15.8209 22.1607 10.0596 59.1637 1.5593 6.6647 60.0227 164.8222 109.2664 4.3482 32.5816 32.8964 201.9927 66.1780 328.3809 36.0963 56.0700 1871.1005 69.4788 115.0942 16.2013 14.2378 48.7343 24.8785 23.4767 5.6505 7.3480 27.1014 15.2634 96.1937 8.0084 0.3134 3.2271 1.6531 1.7210 1.6977 40.9357 27.6066 80.6106 0.1874 2.7993 8 8 8 8 7 7 7 7 7 7 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 1 1 1 1 1 1 1 0.10 -0.15 -0.11 -0.07 -0.09 -0.11 -0.11 0.04 0.08 0.12 0.13 0.13 0.01 -0.06 -0.09 -0.04 0.02 -0.05 0.08 -0.11 -0.08 0.04 0.13 0.25 -0.10 0.02 -0.02 -0.09 0.05 0.07 0.03 -0.06 -0.08 0.03 -0.04 -0.06 0.03 -0.02 -0.02 0.04 0.04 0.08 0.03 -0.06 -0.08 0.04 -0.07 -0.08 -0.02 -0.07 -0.10 0.05 0.00 -0.05 0.03 0.07 0.14 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