Gaussian 09 GINC-KIMIK2021 CBGUSER 000117216 EM64L-G09RevD.01 21-Aug-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 260.1607999999998 0 1 AuxInfo=1/0/N:14,20,12,13,19,11,18,8,16,10,9,17,15,7,6,5,4,3,2,1/CRV:12.3,13.3,17.1,18.1/rA:48OOO1O1NNCCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s7;s11;s13;s1s3s5;s5;s2s4s6;s16;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s5;s18;s18;s19;s19;s20;s20;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14053.inp" -scrdir="/scratch/" chk=000117216.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 000117216 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 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 19 19 19 20 20 20 9 15 10 17 15 17 15 16 39 17 47 48 8 9 10 12 11 21 22 23 24 25 26 13 27 28 29 30 31 14 32 33 34 35 36 18 37 38 19 40 41 20 42 43 44 45 46 1.4216 1.3711 1.4219 1.3687 1.2266 1.2266 1.3789 1.4448 1.0155 1.3729 1.0145 1.0145 1.5571 1.5478 1.5515 1.5426 1.5338 1.0986 1.0983 1.0966 1.0978 1.0978 1.0975 1.5309 1.0949 1.0952 1.095 1.0957 1.0957 1.5205 1.0962 1.0963 1.0944 1.0946 1.0948 1.5251 1.0955 1.0951 1.5303 1.0967 1.0971 1.5207 1.0958 1.0963 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 9 10 15 15 16 17 17 47 8 8 8 9 9 10 7 7 7 11 11 21 1 1 1 7 7 23 2 2 2 7 7 25 8 8 8 13 13 27 7 7 7 29 29 30 11 11 11 14 14 32 13 13 13 34 34 35 1 1 3 5 5 5 18 18 37 2 2 4 16 16 16 19 19 40 18 18 18 20 20 42 19 19 19 44 44 45 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 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 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 17 16 39 39 47 48 48 9 10 12 10 12 12 11 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 3 5 5 18 37 38 37 38 38 4 6 6 19 40 41 40 41 41 20 42 43 42 43 43 44 45 46 45 46 46 116.2476 116.0985 123.7177 118.0421 118.2398 121.3766 121.399 117.2244 111.9082 106.975 110.6168 110.5807 108.002 108.7288 115.8898 108.9382 108.9354 108.3149 108.3658 105.9448 112.0313 109.1517 108.512 110.3704 109.6427 106.9853 111.2922 108.7371 108.9212 109.7117 110.0308 108.077 110.9964 110.4374 110.1055 108.5715 109.1176 107.5268 111.659 111.0381 111.5813 107.8162 106.8645 107.6637 111.5035 109.8723 109.8643 109.1872 109.0574 107.2545 110.2586 111.0109 110.9859 108.0783 108.0881 108.3133 124.1866 110.0771 125.7364 112.4266 108.8564 107.2888 109.6119 110.5514 107.976 124.9244 110.7765 124.2991 112.5982 108.673 109.6258 109.4663 109.2853 107.0357 111.4085 110.368 109.8214 108.7426 109.1199 107.2774 110.9907 110.2611 111.0151 108.0852 108.3222 108.06 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 9 9 17 17 17 10 10 16 16 39 39 15 15 15 39 39 39 47 47 48 48 9 9 9 10 10 10 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 9 9 9 12 12 12 8 8 8 9 9 9 10 10 10 7 7 7 21 21 21 22 22 22 8 8 8 27 27 27 28 28 28 11 11 11 32 32 32 33 33 33 5 5 5 37 37 37 38 38 38 16 16 16 40 40 40 41 41 41 18 18 18 42 42 42 43 43 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 9 9 9 15 15 10 10 10 17 17 15 15 15 15 16 16 16 16 16 16 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 7 23 24 3 5 7 25 26 4 6 1 3 1 3 18 37 38 18 37 38 2 4 2 4 11 21 22 11 21 22 11 21 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 29 30 31 29 30 31 29 30 31 13 27 28 13 27 28 13 27 28 14 32 33 14 32 33 14 32 33 34 35 36 34 35 36 34 35 36 19 40 41 19 40 41 19 40 41 20 42 43 20 42 43 20 42 43 44 45 46 44 45 46 44 45 46 -179.9969 -57.4462 58.8108 -0.0053 -179.9958 179.9983 -59.0408 58.5175 0.0119 -179.9948 179.9967 0.0064 -0.2458 179.7639 90.0026 -31.6424 -148.2485 -89.7544 148.6005 31.9945 0.0023 179.9957 -179.9942 -0.0008 58.1833 -179.417 -64.2814 179.4424 -58.1579 56.9777 -62.2941 60.1056 175.2412 58.0185 -63.8369 178.5566 -61.1343 177.0103 59.4038 -179.9931 58.1514 -59.4551 179.3317 58.9438 -59.8366 -58.5728 -178.9607 62.2589 59.8442 -60.5438 -179.3241 64.7599 -55.6021 -175.7179 -58.0207 -178.3828 61.5014 -178.0513 61.5866 -58.5291 -177.5147 -57.0458 61.551 59.7567 -179.7745 -61.1776 -54.7495 65.7194 -175.6838 -178.5211 60.2799 -57.4911 59.9108 -61.2882 -179.0592 -57.0061 -178.2052 64.0238 -179.9486 60.3092 -60.2103 -58.3515 -178.0937 61.3868 58.5518 -61.1904 178.2901 61.1176 -177.4368 -60.7681 -177.6687 -56.2231 60.4456 -58.7559 62.6897 179.3585 177.5358 -61.5531 56.5186 56.5426 177.4537 -64.4745 -60.386 60.5252 178.5969 60.2801 -179.9804 -60.2567 -61.5775 58.162 177.8857 -178.2936 -58.5541 61.1696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 288 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= 15576 NPrTT= 77532 LenC2= 13166 LenP2D= 39985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.06D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00224 0.00285 0.00339 0.00357 0.00398 0.00409 0.00461 0.00482 0.00495 0.00584 0.00995 0.01377 0.01419 0.02007 0.02055 0.02066 0.02099 0.02647 0.03168 0.03462 0.03550 0.03563 0.03596 0.04272 0.04580 0.04721 0.04807 0.04847 0.04852 0.04881 0.05014 0.05066 0.05267 0.05372 0.05437 0.05528 0.05540 0.05543 0.05552 0.05581 0.05612 0.05618 0.05679 0.06419 0.06994 0.08242 0.08391 0.08416 0.08563 0.08898 0.09736 0.11391 0.11539 0.11915 0.12245 0.12258 0.12369 0.12466 0.13078 0.13668 0.13767 0.14047 0.14978 0.15331 0.15910 0.15965 0.15995 0.15999 0.16000 0.16002 0.16003 0.16014 0.16028 0.16097 0.16347 0.20507 0.21686 0.21904 0.21942 0.22053 0.22132 0.22158 0.22393 0.22967 0.23601 0.24963 0.25021 0.25065 0.25328 0.26527 0.27434 0.28332 0.28374 0.29081 0.29372 0.29486 0.29996 0.30243 0.30485 0.31131 0.33493 0.33877 0.33906 0.33942 0.34009 0.34031 0.34059 0.34072 0.34099 0.34102 0.34126 0.34159 0.34168 0.34193 0.34225 0.34236 0.34257 0.34263 0.34272 0.34282 0.34283 0.34295 0.34304 0.34518 0.35282 0.37618 0.39961 0.42238 0.45133 0.45264 0.45574 0.47741 0.49760 0.50861 0.51075 0.87773 0.92485 RFO step: Lambda=-5.96033025D-09. 1 2 0.00183776 0.00000071 0.00000034 0.00000000 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 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 A84 A85 A86 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 2.80681 2.66902 2.80818 2.65838 2.37893 2.37388 2.60002 2.78332 1.92693 2.60641 1.92158 1.91935 2.95354 2.91614 2.91979 2.93132 2.92062 2.09869 2.09424 2.08810 2.08469 2.09003 2.08632 2.92303 2.09460 2.09486 2.08734 2.08985 2.08572 2.91716 2.09615 2.09621 2.08915 2.09101 2.09101 2.92428 2.08654 2.09164 2.91921 2.09650 2.09277 2.91782 2.09507 2.09778 2.09032 2.08894 2.09079 2.01016 2.00782 2.12167 2.05419 2.10579 2.10557 2.06892 2.10828 1.95146 1.85221 1.94414 1.91815 1.87892 1.91933 2.02932 1.88517 1.89322 1.89575 1.89126 1.86241 1.88972 1.89580 1.90051 1.94209 1.93712 1.89777 1.89358 1.89748 1.89535 1.93720 1.94038 1.89895 1.95585 1.92059 1.92733 1.89582 1.89809 1.86351 1.94700 1.92491 1.93351 1.88153 1.89025 1.88463 1.96985 1.90443 1.90641 1.91209 1.91277 1.85473 1.94636 1.93822 1.93695 1.88068 1.88123 1.87756 2.17029 1.90865 2.20424 1.98366 1.87386 1.88491 1.91137 1.92126 1.88583 2.17437 1.90884 2.19997 1.98756 1.88623 1.89642 1.90883 1.91897 1.86139 1.96539 1.90710 1.90807 1.90743 1.91155 1.86139 1.93492 1.94658 1.93767 1.88238 1.87778 1.88181 2.94189 -1.23012 0.83396 0.01778 -3.11926 3.10079 -1.07387 0.98966 0.03752 -3.10684 -3.09894 0.04732 -0.01640 3.12986 1.54310 -0.57344 -2.60310 -1.53771 2.62894 0.59928 0.03017 -3.11424 3.14113 -0.00329 1.03428 -3.11374 -1.10136 3.12563 -1.02239 0.98998 -1.06888 1.06629 3.07867 0.97688 -1.10535 3.06191 -1.07530 3.12566 1.00973 3.11766 1.03544 -1.08049 -3.13664 1.06276 -1.05355 -1.02371 -3.10749 1.05938 1.04173 -1.04205 3.12482 1.16419 -0.92620 -3.01176 -0.98110 -3.07149 1.12613 -3.07057 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0.00032 0.00032 0.00031 0.00028 0.00027 0.00026 0.00030 0.00030 0.00029 -0.00007 -0.00008 -0.00008 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 0.00021 0.00021 0.00022 0.00021 0.00020 0.00021 0.00020 0.00020 0.00021 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00005 0.00006 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00008 0.00000 0.00008 -0.00001 -0.00002 0.00000 0.00004 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00003 -0.00006 0.00002 0.00001 0.00002 0.00004 -0.00002 -0.00007 -0.00002 0.00000 0.00001 -0.00005 0.00006 0.00000 0.00002 -0.00007 -0.00004 -0.00003 0.00008 0.00003 -0.00006 0.00000 -0.00003 0.00001 0.00003 0.00004 0.00004 0.00002 -0.00005 -0.00003 0.00001 0.00002 0.00003 0.00000 -0.00004 -0.00001 -0.00002 0.00004 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00006 -0.00005 -0.00001 -0.00004 0.00001 0.00005 0.00003 -0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00103 -0.00109 -0.00111 -0.00001 0.00003 0.00034 0.00032 0.00036 0.00016 0.00019 -0.00001 0.00002 0.00016 0.00019 0.00070 0.00069 0.00067 0.00052 0.00051 0.00050 0.00014 0.00017 0.00001 0.00003 0.00079 0.00070 0.00071 0.00085 0.00077 0.00078 0.00078 0.00070 0.00071 0.00041 0.00050 0.00042 0.00037 0.00046 0.00038 0.00044 0.00053 0.00045 0.00046 0.00049 0.00040 0.00051 0.00054 0.00045 0.00047 0.00050 0.00041 0.00058 0.00057 0.00055 0.00055 0.00054 0.00052 0.00056 0.00054 0.00052 0.00002 0.00002 0.00002 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00005 -0.00002 -0.00002 -0.00006 -0.00015 -0.00015 -0.00015 -0.00016 -0.00016 -0.00016 -0.00013 -0.00013 -0.00013 0.00028 0.00027 0.00030 0.00028 0.00027 0.00031 0.00026 0.00025 0.00029 0.00016 0.00016 0.00016 0.00014 0.00014 0.00014 0.00012 0.00012 0.00012 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 2.80689 2.66901 2.80826 2.65837 2.37891 2.37387 2.60005 2.78331 1.92693 2.60643 1.92159 1.91936 2.95357 2.91614 2.91978 2.93134 2.92064 2.09870 2.09424 2.08811 2.08469 2.09004 2.08632 2.92306 2.09461 2.09486 2.08735 2.08986 2.08573 2.91720 2.09615 2.09621 2.08916 2.09101 2.09102 2.92429 2.08655 2.09165 2.91924 2.09650 2.09278 2.91784 2.09508 2.09779 2.09033 2.08895 2.09080 2.01021 2.00783 2.12170 2.05418 2.10578 2.10559 2.06896 2.10822 1.95148 1.85221 1.94416 1.91819 1.87890 1.91927 2.02930 1.88517 1.89323 1.89569 1.89132 1.86241 1.88973 1.89573 1.90047 1.94207 1.93720 1.89781 1.89352 1.89747 1.89533 1.93721 1.94042 1.89899 1.95589 1.92062 1.92728 1.89578 1.89810 1.86352 1.94703 1.92491 1.93347 1.88152 1.89023 1.88467 1.96980 1.90444 1.90642 1.91210 1.91276 1.85475 1.94637 1.93820 1.93694 1.88069 1.88123 1.87757 2.17035 1.90860 2.20423 1.98362 1.87387 1.88497 1.91139 1.92124 1.88581 2.17439 1.90881 2.19998 1.98753 1.88626 1.89641 1.90882 1.91898 1.86141 1.96540 1.90710 1.90806 1.90742 1.91155 1.86140 1.93491 1.94658 1.93767 1.88238 1.87778 1.88180 2.94086 -1.23122 0.83285 0.01777 -3.11923 3.10113 -1.07355 0.99001 0.03768 -3.10666 -3.09895 0.04734 -0.01625 3.13005 1.54379 -0.57276 -2.60242 -1.53719 2.62945 0.59978 0.03032 -3.11407 3.14113 -0.00325 1.03507 -3.11303 -1.10065 3.12647 -1.02163 0.99076 -1.06810 1.06699 3.07937 0.97729 -1.10484 3.06233 -1.07493 3.12612 1.01011 3.11810 1.03597 -1.08005 -3.13619 1.06325 -1.05315 -1.02320 -3.10695 1.05984 1.04220 -1.04155 3.12523 1.16477 -0.92563 -3.01122 -0.98054 -3.07095 1.12666 -3.07001 1.12277 -0.96282 3.13066 -1.04117 1.01172 1.00111 3.11247 -1.11783 -1.01581 1.09555 -3.13475 3.13635 1.00626 -1.01449 1.01071 -1.11938 -3.14013 -1.01120 -3.14128 1.12115 -3.13348 1.05184 -1.03578 -1.00771 -3.10557 1.08999 1.02092 -1.07693 3.11862 1.10394 -3.05461 -1.04118 -3.08380 -0.95917 1.05427 -1.01288 1.11175 3.12518 3.13797 -1.02215 1.00897 1.02588 -3.13425 -1.10312 -1.01247 1.11059 -3.14147 1.04572 -3.13955 -1.04049 -1.07716 1.02076 3.11982 -3.11044 -1.01252 1.08654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.007132 0.001838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.433200e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 19 19 19 20 20 20 9 15 10 17 15 17 15 16 39 17 47 48 8 9 10 12 11 21 22 23 24 25 26 13 27 28 29 30 31 14 32 33 34 35 36 18 37 38 19 40 41 20 42 43 44 45 46 1.4853 1.4124 1.486 1.4068 1.2589 1.2562 1.3759 1.4729 1.0197 1.3793 1.0169 1.0157 1.5629 1.5432 1.5451 1.5512 1.5455 1.1106 1.1082 1.105 1.1032 1.106 1.104 1.5468 1.1084 1.1086 1.1046 1.1059 1.1037 1.5437 1.1092 1.1093 1.1055 1.1065 1.1065 1.5475 1.1041 1.1068 1.5448 1.1094 1.1074 1.544 1.1087 1.1101 1.1062 1.1054 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 A84 A85 A86 9 10 15 15 16 17 17 47 8 8 8 9 9 10 7 7 7 11 11 21 1 1 1 7 7 23 2 2 2 7 7 25 8 8 8 13 13 27 7 7 7 29 29 30 11 11 11 14 14 32 13 13 13 34 34 35 1 1 3 5 5 5 18 18 37 2 2 4 16 16 16 19 19 40 18 18 18 20 20 42 19 19 19 44 44 45 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 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 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 17 16 39 39 47 48 48 9 10 12 10 12 12 11 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 3 5 5 18 37 38 37 38 38 4 6 6 19 40 41 40 41 41 20 42 43 42 43 43 44 45 46 45 46 46 115.1734 115.0398 121.563 117.6962 120.6532 120.6401 118.5407 120.7956 111.8104 106.1237 111.3908 109.9019 107.6539 109.9697 116.2714 108.012 108.4735 108.6184 108.3613 106.7083 108.2728 108.6215 108.8911 111.2737 110.9888 108.7344 108.494 108.7174 108.5958 110.9932 111.1759 108.8018 112.0621 110.0418 110.428 108.6223 108.7525 106.771 111.555 110.2892 110.7818 107.8035 108.3035 107.9814 112.8639 109.1157 109.229 109.5547 109.5936 106.2681 111.5179 111.0517 110.9793 107.7552 107.7867 107.5762 124.3482 109.3574 126.2938 113.6556 107.3641 107.9976 109.5133 110.0802 108.0499 124.5822 109.3685 126.049 113.8786 108.0728 108.6571 109.3679 109.949 106.6499 112.6087 109.2685 109.3243 109.2876 109.5239 106.6501 110.8628 111.5307 111.0201 107.8525 107.5888 107.8195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 9 9 17 17 17 10 10 16 16 39 39 15 15 15 39 39 39 47 47 48 48 9 9 9 10 10 10 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 9 9 9 12 12 12 8 8 8 9 9 9 10 10 10 7 7 7 21 21 21 22 22 22 8 8 8 27 27 27 28 28 28 11 11 11 32 32 32 33 33 33 5 5 5 37 37 37 38 38 38 16 16 16 40 40 40 41 41 41 18 18 18 42 42 42 43 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 9 9 15 15 10 10 10 17 17 15 15 15 15 16 16 16 16 16 16 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 7 23 24 3 5 7 25 26 4 6 1 3 1 3 18 37 38 18 37 38 2 4 2 4 11 21 22 11 21 22 11 21 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 29 30 31 29 30 31 29 30 31 13 27 28 13 27 28 13 27 28 14 32 33 14 32 33 14 32 33 34 35 36 34 35 36 34 35 36 19 40 41 19 40 41 19 40 41 20 42 43 20 42 43 20 42 43 44 45 46 44 45 46 44 45 168.5579 -70.4809 47.7825 1.0186 -178.7204 177.662 -61.5283 56.7032 2.1496 -178.009 -177.5561 2.7113 -0.9398 179.3275 88.4129 -32.8558 -149.1466 -88.1043 150.627 34.3362 1.7287 -178.4328 179.9733 -0.1882 59.26 -178.4039 -63.1033 179.0851 -58.5787 56.7218 -61.2421 61.094 176.3946 55.9709 -63.3318 175.4343 -61.6101 179.0873 57.8534 178.6288 59.3262 -61.9077 -179.7164 60.8916 -60.3642 -58.654 -178.046 60.6982 59.6867 -59.7052 179.039 66.7033 -53.0673 -172.5614 -56.2126 -175.9832 64.5228 -175.9306 64.2988 -55.1953 179.3725 -59.6557 57.9658 57.3554 178.3271 -64.0513 -58.2053 62.7665 -179.612 179.6988 57.6534 -58.1249 57.9105 -64.1349 -179.9132 -57.9359 -179.9814 64.2404 -179.5268 60.2749 -59.3377 -57.7286 -177.927 62.4605 58.5019 -61.6964 178.6911 63.2352 -175.0319 -59.6726 -176.7046 -54.9717 60.3875 -58.0489 63.684 179.0432 179.7836 -58.574 57.8006 58.7705 -179.5871 -63.2125 -58.0174 63.6251 -180.0004 59.9136 -179.8844 -59.6172 -61.7181 58.484 178.7511 -178.2164 -58.0143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:14,20,12,13,19,11,18,8,16,10,9,17,15,7,6,5,4,3,2,1/CRV:12.3,13.3,17.1,18.1/rA:48OOO1O1NNCCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s7;s11;s13;s1s3s5;s5;s2s4s6;s16;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s5;s18;s18;s19;s19;s20;s20;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.502791 0.000000 2.296615 4.958477 0.000000 5.008647 2.302176 6.704619 0.000000 2.253752 5.336036 2.319884 6.403637 0.000000 5.330483 2.256365 6.331184 2.299399 6.690347 0.000000 2.463134 2.455908 4.235098 4.244872 4.708232 4.703917 0.000000 2.982115 3.779143 4.955085 5.074867 4.983588 6.019409 1.557073 0.000000 1.421552 2.945383 2.701562 4.924674 3.566779 4.949513 1.547760 2.572637 0.000000 2.982660 1.421946 4.928977 2.710041 4.989751 3.565522 1.551546 2.498483 2.547780 0.000000 3.596839 5.061356 5.088127 6.573025 5.374654 7.316356 2.619704 1.533849 3.121066 3.922088 0.000000 3.781204 2.918051 5.066765 4.883255 6.020706 4.922433 1.542624 2.548670 2.500207 2.514758 3.131942 0.000000 4.674637 6.299090 6.227421 7.494050 6.112421 8.543915 3.954145 2.525654 4.507700 5.014812 1.530861 4.535434 0.000000 5.695162 7.571959 6.842248 8.935548 6.936191 9.828315 5.140653 3.880785 5.469908 6.371245 2.522315 5.493479 1.520540 0.000000 1.371083 4.507026 1.226622 5.999668 1.378939 6.020696 3.728751 4.261919 2.371631 4.252431 4.598997 4.871717 5.611255 6.412752 0.000000 3.637126 6.609036 2.904674 7.619594 1.444781 7.737187 6.099824 6.387218 4.848239 6.388793 6.643840 7.341694 7.311060 7.975655 2.490117 0.000000 4.519311 1.368676 5.956107 1.226590 6.046572 1.372890 3.721461 4.866339 4.219454 2.368020 6.261344 4.185173 7.381182 8.734171 5.432954 7.242400 0.000000 4.435911 7.738779 3.582548 8.867795 2.468710 9.075982 6.814098 6.850981 5.569136 7.347169 6.790386 8.011059 7.252792 7.658599 3.331468 1.525097 8.501486 0.000000 4.792802 8.152303 4.604715 9.072298 3.009248 9.645102 7.022218 6.733803 6.022192 7.522824 6.637153 8.331623 6.784325 7.181431 4.034275 2.541940 8.886044 1.530317 0.000000 6.014477 9.464076 5.669838 10.477322 4.422443 11.058541 8.098339 7.657873 7.116657 8.761149 7.296571 9.319630 7.245637 7.348555 5.269432 3.886739 10.277910 2.520587 1.520717 0.000000 3.978922 4.020124 6.010589 5.001502 5.971798 6.169056 2.177528 1.098564 3.511625 2.693613 2.149080 2.775736 2.742625 4.144023 5.301619 7.393158 4.952481 7.884961 7.683148 8.592281 0.000000 2.689449 4.019592 4.847580 4.989479 4.377276 6.169755 2.177327 1.098340 2.837537 2.683517 2.149576 3.491252 2.703122 4.133555 3.938345 5.779162 4.947886 6.248904 5.981844 6.964977 1.753888 0.000000 2.060624 3.933559 2.639026 5.985635 3.894162 5.914759 2.186248 2.852450 1.096596 3.503435 2.821588 2.721659 4.239419 4.930379 2.629711 5.037753 5.251566 5.495264 5.981079 6.891755 3.841630 3.259878 0.000000 2.053497 2.603189 2.649335 4.744636 3.889747 4.285145 2.177832 3.518642 1.097767 2.777117 4.134775 2.721865 5.568523 6.497330 2.630122 5.036280 3.831126 5.929889 6.596846 7.753153 4.334210 3.819156 1.763786 0.000000 3.985335 2.056715 5.992787 2.663671 5.981867 3.889933 2.182100 2.710228 3.498989 1.097833 4.168710 2.749563 5.088538 6.491610 5.298702 7.398789 2.631653 8.313553 8.371847 9.570195 2.439246 2.997150 4.339080 3.776009 0.000000 2.679266 2.058743 4.799389 2.659035 4.367456 3.890502 2.185912 2.722500 2.807185 1.097465 4.173884 3.475599 5.076353 6.490149 3.909757 5.761126 2.630545 6.758085 6.825116 8.122996 3.027186 2.442216 3.819407 3.153367 1.776900 0.000000 3.117200 5.249879 4.245702 6.921202 4.674689 7.462289 2.861960 2.173561 2.773296 4.257491 1.094907 3.490697 2.147096 2.746819 3.865975 5.839775 6.502503 5.882920 5.837256 6.455951 3.064996 2.525355 2.219045 3.795249 4.745106 4.412484 0.000000 4.308822 5.275950 5.584456 6.936120 6.216755 7.488536 2.890787 2.169608 3.505103 4.276960 1.095241 2.819352 2.154374 2.732270 5.283568 7.466632 6.524319 7.621677 7.581145 8.192843 2.489731 3.061681 3.068011 4.363815 4.414820 4.766584 1.766535 0.000000 4.072103 3.914996 5.035601 5.953982 6.225266 5.889212 2.196709 2.849542 2.738026 3.487335 2.854685 1.094980 4.288051 4.974430 5.006885 7.471782 5.224547 7.964791 8.309254 9.156961 3.201430 3.857880 2.500376 3.053930 3.769910 4.342311 3.086522 2.277015 0.000000 4.627883 3.301901 6.111456 4.893626 6.881161 5.188659 2.189487 2.767173 3.471461 2.774892 3.429316 1.095713 4.613179 5.620518 5.818624 8.249957 4.371288 8.915673 9.117456 10.091975 2.543036 3.755229 3.732151 3.742471 2.555776 3.777927 4.064272 3.004901 1.770241 0.000000 4.091641 2.585397 5.075389 4.702397 6.247971 4.259499 2.196309 3.513303 2.765761 2.757971 4.157106 1.095732 5.600477 6.527564 5.036022 7.498815 3.798389 8.297597 8.784625 9.842635 3.764891 4.340810 3.087552 2.530275 3.093180 3.773740 4.368516 3.845313 1.759476 1.769129 0.000000 4.454603 6.426792 6.084527 7.431370 5.582209 8.626967 4.223004 2.768971 4.627047 5.102011 2.164714 5.112247 1.096176 2.146913 5.318878 6.734445 7.419706 6.635408 5.999600 6.473145 3.102969 2.488800 4.481900 5.721440 5.254788 4.924953 2.486828 3.063279 4.998797 5.268340 6.132254 0.000000 5.348912 6.433004 7.087928 7.419281 6.918056 8.633841 4.232359 2.746583 5.097101 5.098342 2.164686 4.677755 1.096274 2.145324 6.420962 8.181241 7.419106 8.216559 7.702956 8.206982 2.506202 3.004821 4.963514 6.112312 4.933642 5.220218 3.058118 2.513213 4.551179 4.495467 5.770511 1.765308 0.000000 6.538909 8.441113 7.748935 9.636601 7.622923 10.691694 6.053679 4.679256 6.438950 7.172953 3.473086 6.469524 2.159224 1.094430 7.244549 8.615070 9.539949 8.203636 7.547841 7.583352 4.814964 4.789075 5.957766 7.492105 7.217081 7.207070 3.745860 3.738838 6.008249 6.508672 7.526837 2.473259 2.472610 0.000000 6.200825 7.739613 7.257303 9.220281 7.637738 9.978464 5.310782 4.195515 5.731773 6.615652 2.784317 5.349056 2.168798 1.094594 6.954469 8.704262 8.943558 8.436167 8.088489 8.264863 4.343813 4.692304 5.115123 6.679555 6.666673 6.904861 3.119054 2.541556 4.700184 5.392675 6.361813 3.065653 2.500910 1.771837 0.000000 5.443369 7.734320 6.273928 9.230740 6.445373 9.972477 5.302813 4.210265 5.314795 6.618665 2.783228 5.733898 2.168612 1.094761 5.945325 7.352659 8.944299 6.895663 6.477359 6.535577 4.715705 4.378623 4.644876 6.320773 6.909430 6.683740 2.556058 3.087503 5.135430 6.054749 6.692314 2.503804 3.064517 1.772081 1.774737 0.000000 3.934894 6.637327 2.616358 7.788561 2.076171 7.579877 6.329579 6.841815 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2.351228 6.146622 0.000000 5.296434 2.273380 5.887987 2.349385 6.461615 0.000000 2.454534 2.460123 4.273314 4.285956 4.712859 4.724814 0.000000 2.917187 3.804919 5.061055 5.134839 4.977795 6.061749 1.562944 0.000000 1.485299 2.902508 2.771354 4.911255 3.637591 4.897336 1.543153 2.572218 0.000000 2.928597 1.486027 4.797932 2.766732 4.875375 3.636364 1.545087 2.484225 2.528220 0.000000 3.575248 5.089849 5.352660 6.643040 5.467524 7.359668 2.640042 1.545526 3.146102 3.924170 0.000000 3.806479 2.919050 5.154020 4.949112 6.063342 4.960861 1.551188 2.572446 2.497874 2.535853 3.161093 0.000000 4.683376 6.361717 6.551591 7.598761 6.255499 8.624101 3.997519 2.564594 4.569682 5.039553 1.546803 4.567959 0.000000 5.731723 7.656040 7.257613 9.064154 7.131237 9.927295 5.214036 3.948006 5.555428 6.425385 2.575092 5.565558 1.543692 0.000000 1.412382 4.354890 1.258875 5.749714 1.375870 5.755960 3.749297 4.297003 2.446546 4.143083 4.744713 4.935716 5.803957 6.662901 0.000000 3.678356 6.449361 2.902446 7.289586 1.472872 7.405321 6.121648 6.426280 4.923937 6.271481 6.804361 7.401240 7.541460 8.275499 2.486731 0.000000 4.485400 1.406753 5.597831 1.256202 5.834974 1.379255 3.757179 4.922983 4.193392 2.440656 6.324465 4.237823 7.479566 8.854991 5.202059 6.957221 0.000000 4.486822 7.632316 3.592574 8.651526 2.528439 8.782026 6.901806 7.000582 5.651679 7.316626 7.054241 8.121866 7.628948 8.096305 3.348097 1.547462 8.293367 0.000000 4.914203 8.232774 4.685885 9.091965 3.120483 9.579915 7.225353 6.988750 6.190368 7.654756 6.947891 8.541663 7.209713 7.611922 4.120502 2.591587 8.901032 1.544780 0.000000 6.117654 9.542766 5.741781 10.538952 4.540039 10.981576 8.311252 7.960144 7.256483 8.917265 7.652112 9.529974 7.760604 7.870021 5.349267 3.963812 10.306823 2.569890 1.544043 0.000000 3.913390 4.050812 6.097378 5.070351 5.941294 6.231615 2.179368 1.110581 3.513125 2.671780 2.172102 2.799677 2.773231 4.217073 5.318708 7.406506 5.020605 8.033955 7.954139 8.933899 0.000000 2.569309 4.043767 4.884712 5.033444 4.307465 6.195921 2.183721 1.108223 2.825297 2.662032 2.167002 3.517241 2.775100 4.213213 3.907391 5.757046 4.990198 6.354478 6.213780 7.258230 1.780236 0.000000 2.115470 3.906281 2.869312 5.992375 4.018840 5.872822 2.199914 2.863391 1.104975 3.501915 2.852146 2.742621 4.300831 5.014580 2.790018 5.185178 5.243449 5.630075 6.148727 7.017755 3.864579 3.252093 0.000000 2.117575 2.531365 2.577873 4.693919 3.908248 4.189392 2.194957 3.534314 1.103172 2.766167 4.182590 2.759319 5.644025 6.602687 2.626743 5.035809 3.764185 5.909144 6.676883 7.791701 4.351663 3.806588 1.794710 0.000000 3.940012 2.118098 5.894622 2.734703 5.870066 3.980414 2.198852 2.730307 3.500092 1.105999 4.201679 2.789123 5.133561 6.572720 5.210342 7.285003 2.717456 8.314828 8.544979 9.790382 2.442697 3.015555 4.364744 3.781422 0.000000 2.590211 2.115070 4.607043 2.692816 4.189216 3.935273 2.199678 2.727670 2.792857 1.104034 4.190986 3.507961 5.129118 6.561557 3.737088 5.580014 2.678989 6.684249 6.934034 8.268570 3.030309 2.431440 3.815142 3.124027 1.797000 0.000000 3.115612 5.283369 4.572036 6.982503 4.804304 7.495842 2.902345 2.188926 2.819674 4.272231 1.108413 3.547040 2.171669 2.791382 4.055165 6.038089 6.559851 6.152552 6.112089 6.747292 3.095326 2.522194 2.266401 3.862045 4.790874 4.428196 0.000000 4.288646 5.288526 5.840144 7.015784 6.309114 7.525428 2.895773 2.193975 3.499561 4.281735 1.108553 2.826938 2.173472 2.793690 5.422728 7.624231 6.585732 7.870726 7.873345 8.520785 2.541744 3.094539 3.065371 4.390506 4.459396 4.789175 1.779484 0.000000 4.098415 3.901402 5.194578 6.017933 6.304404 5.900808 2.210260 2.894245 2.723615 3.509147 2.905567 1.104573 4.341722 5.066217 5.112644 7.579474 5.264044 8.112217 8.525934 9.365502 3.262953 3.898312 2.502449 3.077015 3.825320 4.373822 3.153583 2.302357 0.000000 4.633726 3.361483 6.194103 5.021993 6.900851 5.311479 2.195201 2.766462 3.471909 2.818060 3.414840 1.105903 4.587610 5.636916 5.868272 8.291461 4.493760 9.028412 9.336606 10.327705 2.538031 3.770139 3.746687 3.792324 2.618524 3.830729 4.082462 2.977647 1.786082 0.000000 4.146684 2.527719 5.128290 4.701288 6.292678 4.242030 2.199840 3.532027 2.780935 2.750691 4.205378 1.103716 5.648858 6.625140 5.094185 7.546442 3.786052 8.378991 8.970630 10.016941 3.769627 4.354598 3.144647 2.584995 3.082227 3.774818 4.455343 3.875584 1.789975 1.787408 0.000000 4.466114 6.484915 6.411904 7.503066 5.731394 8.693725 4.263857 2.783274 4.707345 5.107535 2.178703 5.146541 1.109235 2.181659 5.515937 6.977214 7.498328 7.045686 6.470715 7.055095 3.088115 2.532466 4.566854 5.806378 5.266745 4.955572 2.523275 3.088264 5.060345 5.239542 6.181387 0.000000 5.350935 6.491864 7.370376 7.535878 7.039343 8.722038 4.262058 2.788820 5.145296 5.117695 2.180196 4.683811 1.109264 2.182182 6.586619 8.385900 7.523409 8.584710 8.151548 8.762866 2.535395 3.102292 5.013476 6.172776 4.969742 5.281541 3.087994 2.527727 4.583092 4.438128 5.781932 1.774891 0.000000 6.592388 8.546185 8.183803 9.786553 7.840303 10.813660 6.142276 4.763258 6.544463 7.242485 3.538966 6.550049 2.203889 1.105532 7.512897 8.946663 9.682398 8.696789 8.039514 8.199234 4.899345 4.895410 6.060169 7.613604 7.309524 7.299705 3.805417 3.811778 6.108904 6.529344 7.629211 2.527231 2.532715 0.000000 6.239539 7.827914 7.663434 9.373589 7.827755 10.088772 5.388322 4.280254 5.805181 6.685901 2.846192 5.424491 2.198752 1.106515 7.198597 8.992874 9.079666 8.844843 8.487527 8.735321 4.449762 4.788718 5.182959 6.778959 6.773254 6.992596 3.162623 2.612045 4.790233 5.420960 6.462566 3.108646 2.546722 1.786802 0.000000 5.487041 7.814578 6.731038 9.341890 6.662235 10.056495 5.381937 4.271108 5.408852 6.671853 2.837758 5.822252 2.197837 1.106517 6.219368 7.681394 9.052093 7.344714 6.874916 7.006469 4.784636 4.434748 4.738521 6.435040 6.990380 6.743063 2.600243 3.152191 5.241280 6.091025 6.815028 2.550035 3.108533 1.787162 1.785558 0.000000 3.952316 6.353310 2.565670 7.303251 2.087868 7.075398 6.294815 6.842187 4.981517 6.424323 7.254272 7.440809 8.159515 8.890455 2.602437 1.104149 6.828617 2.180650 3.531784 4.747197 7.834586 6.300478 5.248352 4.857654 7.487707 5.843312 6.469887 7.966650 7.616536 8.396025 7.431891 7.706278 8.998694 9.644790 9.514409 8.287399 0.000000 4.340576 6.859328 3.872845 7.349432 2.098064 7.642129 6.734347 6.981426 5.681457 6.670859 7.494517 8.096072 8.131273 8.950883 3.320820 1.106846 7.175043 2.189949 2.835251 4.270306 7.882972 6.199186 6.071425 5.789501 7.624483 5.850039 6.817869 8.378040 8.378485 8.920605 8.237463 7.465392 8.910833 9.548468 9.731782 8.414789 1.789299 0.000000 2.357508 5.229392 3.226532 5.893980 1.019685 6.581622 4.622882 4.641984 3.839676 4.658596 5.233089 6.092683 5.840527 6.820344 2.058377 2.177276 5.777873 3.086665 3.204283 4.666149 5.516463 3.802394 4.312322 4.287343 5.545037 3.827441 4.707724 6.177199 6.412876 6.807096 6.438206 5.192071 6.551802 7.437213 7.598731 6.450947 2.980631 2.409071 0.000000 5.490777 8.486835 4.308571 9.450478 3.454109 9.454192 7.914589 8.085278 6.612994 8.282113 8.141037 9.099985 8.724854 9.144843 4.257418 2.165787 9.074689 1.109420 2.180338 2.803869 9.120670 7.445661 6.587473 6.761533 9.300198 7.642677 7.218634 8.931329 9.084153 10.035938 9.287305 8.140400 9.689291 9.731818 9.882468 8.353620 2.458667 2.526128 4.046723 0.000000 4.281988 7.491686 3.129881 8.790245 2.775804 8.760930 6.574995 6.718000 5.232548 7.196096 6.597517 7.656822 7.258153 7.596542 3.141665 2.171988 8.305151 1.107445 2.186354 2.806217 7.798820 6.219740 5.022951 5.492151 8.215370 6.711243 5.609782 7.314089 7.518071 8.609111 7.915905 6.807247 8.266503 8.267988 8.256293 6.777938 2.502055 3.093420 3.469823 1.778006 0.000000 4.208236 7.586027 4.458966 8.468315 2.787454 9.112087 6.385772 6.005650 5.487595 6.862162 5.947432 7.726599 6.138369 6.596157 3.693181 2.826637 8.317436 2.178488 1.108663 2.178088 6.943360 5.209123 5.450685 6.111880 7.694780 6.156162 5.169220 6.912970 7.718800 8.458571 8.246327 5.372208 7.062539 7.015094 7.500631 5.922636 3.840479 3.163837 2.643063 3.094062 2.539312 0.000000 5.435498 8.570921 5.351020 9.153423 3.465612 9.779892 7.760219 7.507749 6.817581 7.995910 7.627663 9.160075 7.823549 8.337756 4.679731 2.822070 9.086567 2.180278 1.110099 2.182213 8.405146 6.629627 6.919947 7.273632 8.846466 7.163088 6.885312 8.609074 9.252061 9.909002 9.570861 6.991428 8.690533 8.698684 9.264951 7.680902 3.809979 2.613324 3.369650 2.530451 3.099357 1.779529 0.000000 5.989914 9.455476 5.500831 10.675770 4.709855 10.996008 8.057220 7.718003 6.956599 8.836204 7.232589 9.153077 7.384790 7.336976 5.252288 4.281917 10.342547 2.834507 2.196394 1.106151 8.725905 7.144139 6.560330 7.508247 9.720265 8.307116 6.257684 8.010487 8.870423 9.975963 9.654384 6.802414 8.439572 7.718427 8.123996 6.391136 4.944944 4.827689 4.946735 3.168790 2.618740 2.539231 3.107457 0.000000 6.661318 10.091708 6.601071 10.978822 5.205769 11.618248 8.739540 8.202843 7.829209 9.333409 7.847798 9.993116 7.738134 7.788010 6.069961 4.788213 10.845116 3.534648 2.204274 1.105419 9.105463 7.446572 7.598582 8.467062 10.127630 8.647079 7.021632 8.760116 9.834506 10.710728 10.569227 6.950461 8.698840 7.969867 8.720246 6.964563 5.673128 4.965031 5.135561 3.818797 3.824402 2.528039 2.529434 1.787524 0.000000 6.913881 10.269396 6.248499 11.234757 5.145143 11.561598 9.192187 8.944978 8.053360 9.750697 8.674762 10.398524 8.843591 8.942660 5.991764 4.280841 10.977660 2.834703 2.198574 1.106400 9.937389 8.246003 7.829242 8.486057 10.663648 9.086549 7.742723 9.520093 10.238911 11.239724 10.814103 8.150617 9.851159 9.282821 9.783456 8.054128 4.921792 4.488538 5.376553 2.615347 3.163048 3.105695 2.549514 1.785313 1.787350 0.000000 5.239511 2.407120 5.514520 3.244361 6.452341 1.016858 4.683885 6.149430 4.661428 3.888602 7.305279 4.738578 8.672925 9.877511 5.590348 7.341620 2.089474 8.650793 9.559595 10.899780 6.422892 6.387157 5.528437 3.796318 4.366199 4.318600 7.352673 7.380659 5.561036 5.223095 3.877897 8.819919 8.846378 10.824405 9.973192 9.940938 6.905274 7.700137 6.713093 9.294635 8.522058 9.129869 9.853620 10.831439 11.601069 11.453596 0.000000 6.151615 3.218629 6.688679 2.606700 7.124809 1.015678 5.677205 6.951674 5.865271 4.484574 8.298525 5.937014 9.514963 10.854947 6.541441 7.979722 2.067022 9.417978 10.222122 11.663454 7.064541 7.019902 6.859224 5.162626 4.723289 4.669161 8.452893 8.491311 6.896789 6.217308 5.220800 9.538316 9.575029 11.713603 11.040081 11.000777 7.626233 8.105592 7.216156 10.032685 9.477326 9.799625 10.336967 11.743610 12.296623 12.201724 1.767241 0.000000 0.2876073 0.1742498 0.1202548 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= 244 244 244 244 244 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 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= 15576 NPrTT= 77532 LenC2= 13120 LenP2D= 39728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.22D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 244 244 244 244 244 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -958.896131888484 -958.863226033371 0.032905855112 -959.302244987733 -0.439018954361 -959.255117931765 0.047127055968 -959.436815812644 -0.181697880879 -959.492238099980 -0.055422287337 -959.492788616133 -0.000550516153 -959.492910982831 -0.000122366698 -959.492913208120 -0.000002225289 -959.493112096789 -0.000198888670 -959.493110848669 0.000001248120 -959.493112730224 -0.000001881555 -959.493112743923 -0.000000013699 -959.493112767913 -0.000000023990 -959.493112769415 -0.000000001502 -959.493112769477 -0.000000000062 -959.493112769477 0.000000000000 -959.493112769 17 9.559356908099e+02 -5.546149943082e+03 1.977970404732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99237057e-01 -1.24536963e-02 -7.77891199e-03 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 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 1 1 1 1 -0.000982352 0.005172259 0.036933600 0.000450301 -0.007794428 -0.034138489 0.005899517 -0.007998616 -0.047963417 -0.004670063 0.005499512 0.046518228 -0.014986370 0.006117956 0.006689062 -0.003382033 -0.008075010 -0.015176192 -0.002347708 -0.005071578 0.002716720 0.000062715 -0.005946112 -0.003231150 -0.022361104 0.010705000 -0.018948263 0.017738994 0.022437771 0.013398252 -0.003251602 -0.003094674 0.007225041 0.002684979 -0.001958855 -0.003870886 -0.000616364 -0.000375624 -0.004474071 0.003290519 0.004473170 0.002152820 0.015960558 -0.008552716 0.032914930 0.002102300 -0.004129532 -0.007508470 -0.009181534 -0.018632732 -0.020713848 0.001354796 0.001057361 0.003405909 0.001840651 -0.000985082 -0.003550163 0.003237195 0.003460700 0.003764215 -0.006551578 0.002738920 0.002574464 0.004013742 -0.003914243 0.004289733 0.001926739 0.004803101 -0.004573137 -0.004215770 -0.002760225 -0.003847910 -0.002735242 0.004861103 0.004099858 0.003693568 -0.000808798 0.004969726 0.005635008 -0.003657565 -0.004718871 -0.003287301 0.004058806 -0.006103231 0.003568548 0.004495216 -0.003475081 -0.003693595 0.003526338 0.003786171 -0.002822577 -0.005222445 -0.001526764 0.002779494 -0.004560189 0.005992009 -0.006194717 0.002054950 0.005080748 0.004235231 0.006299618 0.002809744 -0.003046111 0.004058475 -0.005362649 0.005590296 -0.002155295 -0.004203420 -0.002158183 -0.003423273 -0.004799801 0.002769918 -0.005966831 0.004889871 -0.003421938 0.002768584 0.002395961 0.006260747 -0.004564691 -0.001918089 -0.001346587 0.002730069 -0.005862846 -0.006953462 0.003493980 0.001363144 -0.000595381 -0.005585250 0.006901857 0.000574554 0.004493963 -0.005620534 0.004038635 0.004893151 0.004918759 0.005986514 -0.003710517 -0.001850167 0.002603667 0.002533219 -0.002807636 0.000502388 0.002211060 0.006454263 0.047963417 0.009837676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.508241297394 -959.508249146831 -0.000007849437 -959.508249056667 0.000000090164 -959.508249171571 -0.000000114904 -959.508249176122 -0.000000004551 -959.508249177104 -0.000000000982 -959.508249177160 -0.000000000056 -959.508249177217 -0.000000000057 -959.508249177 8 9.547641310463e+02 -5.513576711510e+03 1.962582687146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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= 32896 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.793293 -18.790218 -18.739658 -18.736234 -14.024053 -14.023876 -10.044311 -10.035396 -9.944367 -9.942125 -9.934089 -9.921634 -9.894290 -9.892425 -9.891583 -9.889801 -9.888445 -9.884531 -9.883082 -9.880184 -1.000414 -0.995660 -0.920059 -0.915366 -0.847192 -0.834502 -0.755380 -0.717553 -0.707516 -0.664678 -0.645311 -0.634457 -0.622499 -0.580603 -0.575745 -0.542028 -0.540738 -0.515803 -0.512789 -0.500570 -0.492694 -0.476422 -0.458563 -0.439842 -0.426766 -0.425576 -0.413666 -0.402909 -0.397592 -0.390336 -0.382690 -0.381315 -0.376917 -0.371498 -0.366131 -0.358320 -0.357604 -0.340730 -0.339365 -0.333181 -0.323733 -0.322015 -0.314351 -0.313812 -0.306189 -0.301170 -0.290969 -0.289310 -0.285616 -0.283812 -0.275945 -0.273703 -0.270102 -0.244362 -0.237921 -0.232448 -0.222230 -0.220487 -0.211956 -0.001003 0.001315 0.040240 0.049666 0.068370 0.079294 0.081658 0.087942 0.090935 0.098867 0.103407 0.106979 0.115771 0.120340 0.124146 0.124721 0.130036 0.133661 0.137710 0.140402 0.148732 0.152626 0.154289 0.160541 0.163200 0.170898 0.171828 0.172859 0.180765 0.181806 0.185256 0.190315 0.195442 0.196300 0.201339 0.205047 0.211377 0.213119 0.214531 0.221137 0.225378 0.228798 0.231265 0.247363 0.250690 0.256626 0.261942 0.265093 0.267178 0.274264 0.275995 0.278349 0.279588 0.287077 0.293477 0.300172 0.303276 0.309408 0.317807 0.325103 0.334491 0.337671 0.347496 0.357799 0.360292 0.367560 0.375801 0.377591 0.384619 0.390198 0.398781 0.407325 0.420396 0.423114 0.429699 0.438244 0.457782 0.460841 0.465303 0.472415 0.476776 0.491667 0.494949 0.505144 0.509911 0.519372 0.529824 0.544175 0.549892 0.568616 0.589572 0.597008 0.614439 0.628761 0.653426 0.662091 0.700646 0.712374 0.723651 0.729625 0.762233 0.776538 0.795841 0.812276 0.832969 0.837386 0.845251 0.855738 0.866219 0.877941 0.905170 0.906755 0.918040 0.927983 0.937818 0.943782 0.966088 0.970675 0.979971 0.990209 1.003332 1.004115 1.019073 1.024711 1.048865 1.058038 1.076320 1.078480 1.087019 1.090296 1.102626 1.107515 1.112099 1.120438 1.133749 1.150798 1.169858 1.188059 1.194558 1.199181 1.201182 1.217496 1.225364 1.244602 1.291536 1.313063 1.325272 1.352039 1.366940 1.398054 1.423093 1.474897 1.521560 1.648220 1.677674 1.744533 1.770824 22.359375 22.382542 22.471500 22.489763 22.550638 22.585407 22.605205 22.620533 22.635962 22.640615 22.661767 22.668741 22.685759 22.707107 31.443275 31.489713 41.521210 41.527664 41.535875 41.551465 29.116251 29.116269 29.117859 29.117787 22.045790 22.046195 15.960360 15.959337 15.957991 15.957957 15.959099 15.958709 15.959137 15.957925 15.957296 15.958836 15.957800 15.956072 15.957783 15.957647 2.420539 2.414739 2.753834 2.769603 2.031216 2.075432 1.438920 1.398976 1.374587 1.504024 1.469200 1.564810 1.519229 1.518702 1.496507 1.504474 1.676090 1.349662 1.406126 1.454759 1.621100 1.459381 1.609847 1.182541 1.254442 1.198453 1.050754 1.251504 1.329478 1.321026 1.576396 1.666420 1.469259 1.565966 1.251595 1.428474 1.251923 1.184038 1.212743 1.235796 1.517835 1.208646 1.404391 1.627690 1.632644 1.352143 1.380345 1.282448 1.203587 1.096313 1.176843 1.462662 1.496928 2.237151 2.278494 1.952728 2.444330 2.398253 1.989971 2.420434 2.378327 1.790160 1.858196 1.536098 1.564512 1.205040 1.075431 1.221728 1.075924 1.239449 1.222828 1.220518 1.484775 1.394762 1.083672 1.167820 1.313427 1.151492 1.295624 1.288255 1.223737 1.710352 1.482374 1.449958 1.113617 1.178123 1.115414 1.197002 1.144084 1.239105 1.568270 1.330569 1.149479 1.194154 1.374174 1.466548 1.228427 1.682959 1.230807 1.425063 1.467129 1.489663 1.659405 1.584654 1.543180 1.534812 1.444739 1.345463 1.533079 1.551174 1.602173 1.491269 1.435269 1.541460 1.502864 1.508997 1.626996 1.402567 1.777181 1.727102 1.647873 1.570391 1.813884 1.605781 1.652053 1.930801 1.992766 1.715336 1.829223 2.047516 1.999841 1.951007 2.474726 2.150369 2.155865 2.396106 2.062644 1.824518 2.269470 2.396292 2.589418 2.134572 2.671300 2.602295 2.949987 2.016899 2.075277 2.110255 2.273891 2.030851 2.271929 2.237756 1.919608 2.127474 2.376483 2.170083 2.464813 2.126502 2.515538 2.502608 2.551039 2.753460 2.749690 2.916718 2.746936 2.954324 2.913877 2.847529 2.985064 2.864957 2.894417 2.886132 3.114527 2.954190 3.057906 2.994646 3.072593 2.958613 2.994670 3.011556 2.938523 2.857707 2.591033 2.593250 2.816439 2.722309 2.775220 2.574529 2.606006 2.610452 2.647155 2.657382 2.573121 2.860880 2.749650 2.665515 2.705768 2.765201 2.597370 2.706989 2.684988 2.801523 2.878857 3.132757 2.767356 2.888117 2.965547 2.952722 3.217280 3.390399 3.543207 3.037654 5.068484 5.069210 5.180054 5.210159 57.394881 57.394535 57.407639 57.414746 57.410450 57.404528 57.399052 57.404070 57.396647 57.389737 57.371783 57.387881 57.386844 57.380873 80.074519 80.073949 105.848339 105.847654 105.846882 105.843323 9.547641310463D+02 PT6262.900S 2017-08-21T18:22:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 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 H H H H -0.288565 -0.273325 -0.263601 -0.263919 -0.365997 -0.621626 0.293816 -0.433472 -0.351361 -0.334066 -0.400156 -0.780779 -0.363664 -0.705028 0.269729 -0.429059 0.270916 -0.337484 -0.366981 -0.690796 0.200682 0.213688 0.229238 0.245376 0.227622 0.246754 0.213745 0.207246 0.223117 0.218178 0.238696 0.201534 0.199650 0.219011 0.212198 0.213167 0.254997 0.212092 0.317579 0.199295 0.226901 0.212712 0.192793 0.215093 0.217336 0.210328 0.327582 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|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 1.13235 0.85937 0.94369 0.89953 1.10267 1.15819 1.16630 0.30969 0.35774 0.39997 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0.90130 0.89347 0.90490 0.20422 0.18816 0.20901 1.17452 0.81435 0.80026 0.13133 0.80729 0.79402 0.86663 0.11384 0.12590 0.07099 1.17433 0.81426 0.73197 0.63600 0.82215 0.84887 0.95854 0.06818 0.12843 0.22285 1.17456 0.81438 0.80292 0.12958 0.78609 0.81014 0.85908 0.14441 0.11306 0.07159 1.17432 0.81425 0.72744 0.60357 0.86655 0.89633 0.89129 0.07081 0.14066 0.14930 1.17431 0.81432 0.72527 0.59980 0.87508 0.89501 0.88096 0.10071 0.13732 0.14742 1.17426 0.81437 0.72515 0.68617 0.87643 0.90924 0.91405 0.15190 0.21125 0.22210 0.51307 0.29542 0.51196 0.27636 0.51543 0.26128 0.51044 0.23567 0.51346 0.25959 0.51146 0.23968 0.51525 0.27585 0.51527 0.28339 0.51158 0.27214 0.51016 0.27532 0.50877 0.25149 0.51400 0.29092 0.51410 0.29133 0.51135 0.27190 0.51091 0.27896 0.51080 0.27818 0.51036 0.23765 0.51444 0.27687 0.49191 0.18937 0.51219 0.29253 0.51144 0.26507 0.51418 0.28302 0.51392 0.29739 0.51043 0.27573 0.51120 0.27303 0.51057 0.28057 0.48767 0.17754 0.48845 0.17220 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 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 H H H H -0.329489 -0.314223 -0.288255 -0.281944 -0.372173 -0.618377 0.298904 -0.416412 -0.338742 -0.315661 -0.392423 -0.767531 -0.349793 -0.700482 0.300877 -0.405573 0.294189 -0.334517 -0.350200 -0.684924 0.191506 0.211673 0.223289 0.253881 0.226954 0.248863 0.208904 0.201343 0.216273 0.214524 0.239744 0.195076 0.194565 0.216749 0.210133 0.211019 0.251990 0.208691 0.318717 0.195278 0.223496 0.202800 0.188690 0.213836 0.215766 0.208855 0.334789 0.339346 0.00000 3.43672657e-01 9.99291625e-02 -3.78759215e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8735 0.2540 -0.0963 0.9148 -115.9653 -112.2416 -131.0405 0.6434 18.4218 1.6003 3.7838 7.5075 -11.2913 0.6434 18.4218 1.6003 -27.8858 -86.9262 -5.4388 -55.2382 -66.3367 -45.2658 -0.1665 3.9351 -8.7508 -41.7719 -7092.2934 -4151.1683 -770.9733 221.4407 110.5670 271.8585 38.1229 -10.7169 4.5178 -1610.7117 -1405.0258 -860.8361 125.0444 55.8965 18.6635 0 -959.5082492 4.578E-9 7.075E-6 2.8131886,5.5816531,-8.3948418,0.478353,13.6961573,1.1897651 C01 [X(C14H28N2O4)] 0.3436727 0.0999292 -0.0378759 @ 0.000024743 -0.000005745 0.000000835 -0.000004197 -0.000017694 -0.000015178 0.000005932 0.000001796 0.000003894 -0.000001822 -0.000008158 -0.000009361 0.000011001 -0.000008493 -0.000000206 0.000003740 0.000001596 -0.000012462 0.000001767 -0.000009968 -0.000001057 -0.000003391 -0.000000574 0.000000564 -0.000023691 0.000008142 -0.000012696 0.000001567 0.000016099 0.000004003 -0.000001803 0.000000144 0.000001655 -0.000002444 0.000002935 0.000000373 -0.000009553 -0.000004213 0.000015464 0.000001800 0.000003788 0.000008552 -0.000015032 0.000006357 -0.000016132 -0.000008740 0.000006271 -0.000001575 0.000002239 0.000005411 -0.000014393 0.000006355 0.000001905 -0.000000494 -0.000004485 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0.000001177 0.000002638 0.000006112 0.000004952 -0.000004297 -0.000017557 0.000001718 -0.000004204 -0.000021130 260.1607999999998 AuxInfo=1/0/N:14,20,12,13,19,11,18,8,16,10,9,17,15,7,6,5,4,3,2,1/CRV:12.3,13.3,17.1,18.1/rA:48OOO1O1NNCCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s7;s11;s13;s1s3s5;s5;s2s4s6;s16;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s5;s18;s18;s19;s19;s20;s20;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000117216 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H28N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:14,20,12,13,19,11,18,8,16,10,9,17,15,7,6,5,4,3,2,1/CRV:12.3,13.3,17.1,18.1/rA:48OOO1O1NNCCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s7;s11;s13;s1s3s5;s5;s2s4s6;s16;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s5;s18;s18;s19;s19;s20;s20;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15041.inp" -scrdir="/scratch/" chk=000117216-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000117216 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 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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| 0.000199 0.000050 0.071303 0.025035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.766722e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1636.7216602649 256 592 256 79 79 IExCor= 1009 DFT=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 0 260.1607999999998 AuxInfo=1/0/N:14,20,12,13,19,11,18,8,16,10,9,17,15,7,6,5,4,3,2,1/CRV:12.3,13.3,17.1,18.1/rA:48OOO1O1NNCCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s7;s11;s13;s1s3s5;s5;s2s4s6;s16;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s5;s18;s18;s19;s19;s20;s20;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.489175 0.000000 2.363467 4.703394 0.000000 4.950969 2.358610 6.353318 0.000000 2.275096 5.217018 2.351228 6.146622 0.000000 5.296434 2.273381 5.887987 2.349384 6.461615 0.000000 2.454534 2.460122 4.273315 4.285956 4.712859 4.724815 0.000000 2.917187 3.804918 5.061055 5.134839 4.977795 6.061749 1.562944 0.000000 1.485299 2.902507 2.771354 4.911255 3.637591 4.897336 1.543154 2.572218 0.000000 2.928597 1.486026 4.797932 2.766732 4.875376 3.636364 1.545087 2.484225 2.528220 0.000000 3.575248 5.089848 5.352661 6.643040 5.467524 7.359668 2.640042 1.545527 3.146103 3.924171 0.000000 3.806480 2.919050 5.154021 4.949113 6.063343 4.960862 1.551188 2.572447 2.497875 2.535853 3.161093 0.000000 4.683375 6.361716 6.551591 7.598761 6.255499 8.624101 3.997519 2.564594 4.569682 5.039553 1.546802 4.567959 0.000000 5.731723 7.656039 7.257613 9.064154 7.131237 9.927295 5.214036 3.948007 5.555428 6.425385 2.575092 5.565558 1.543692 0.000000 1.412382 4.354890 1.258875 5.749714 1.375870 5.755960 3.749297 4.297003 2.446545 4.143082 4.744713 4.935716 5.803957 6.662900 0.000000 3.678356 6.449361 2.902446 7.289586 1.472871 7.405321 6.121648 6.426281 4.923937 6.271481 6.804361 7.401241 7.541460 8.275499 2.486732 0.000000 4.485399 1.406753 5.597831 1.256202 5.834974 1.379256 3.757179 4.922982 4.193391 2.440655 6.324464 4.237823 7.479565 8.854990 5.202059 6.957220 0.000000 4.486821 7.632315 3.592574 8.651526 2.528438 8.782025 6.901806 7.000582 5.651678 7.316626 7.054241 8.121866 7.628948 8.096305 3.348097 1.547462 8.293367 0.000000 4.914202 8.232774 4.685885 9.091964 3.120482 9.579914 7.225353 6.988749 6.190367 7.654755 6.947891 8.541663 7.209713 7.611922 4.120502 2.591587 8.901032 1.544780 0.000000 6.117654 9.542766 5.741782 10.538952 4.540039 10.981576 8.311253 7.960144 7.256483 8.917265 7.652112 9.529974 7.760604 7.870020 5.349267 3.963813 10.306822 2.569890 1.544044 0.000000 3.913390 4.050812 6.097378 5.070351 5.941295 6.231615 2.179368 1.110580 3.513125 2.671780 2.172102 2.799678 2.773231 4.217073 5.318707 7.406506 5.020604 8.033955 7.954138 8.933899 0.000000 2.569309 4.043767 4.884712 5.033444 4.307465 6.195921 2.183721 1.108223 2.825297 2.662032 2.167002 3.517241 2.775101 4.213213 3.907391 5.757046 4.990197 6.354478 6.213780 7.258230 1.780236 0.000000 2.115469 3.906280 2.869313 5.992375 4.018840 5.872822 2.199914 2.863391 1.104975 3.501914 2.852146 2.742621 4.300830 5.014579 2.790017 5.185178 5.243448 5.630074 6.148727 7.017756 3.864579 3.252093 0.000000 2.117575 2.531365 2.577873 4.693919 3.908248 4.189393 2.194957 3.534314 1.103172 2.766167 4.182590 2.759319 5.644025 6.602686 2.626743 5.035809 3.764185 5.909144 6.676883 7.791701 4.351663 3.806588 1.794709 0.000000 3.940012 2.118097 5.894622 2.734703 5.870067 3.980415 2.198852 2.730307 3.500092 1.105999 4.201680 2.789123 5.133561 6.572720 5.210342 7.285003 2.717455 8.314828 8.544978 9.790382 2.442696 3.015555 4.364743 3.781422 0.000000 2.590212 2.115070 4.607043 2.692816 4.189216 3.935273 2.199679 2.727670 2.792857 1.104035 4.190986 3.507962 5.129118 6.561557 3.737088 5.580014 2.678988 6.684249 6.934033 8.268570 3.030309 2.431440 3.815142 3.124028 1.797000 0.000000 3.115611 5.283369 4.572036 6.982503 4.804304 7.495842 2.902344 2.188926 2.819674 4.272231 1.108413 3.547040 2.171669 2.791382 4.055165 6.038089 6.559850 6.152551 6.112089 6.747292 3.095326 2.522195 2.266401 3.862045 4.790874 4.428196 0.000000 4.288647 5.288526 5.840145 7.015785 6.309115 7.525429 2.895773 2.193975 3.499562 4.281735 1.108553 2.826938 2.173472 2.793690 5.422729 7.624232 6.585732 7.870726 7.873345 8.520786 2.541745 3.094540 3.065371 4.390506 4.459396 4.789176 1.779485 0.000000 4.098415 3.901401 5.194579 6.017933 6.304404 5.900808 2.210260 2.894245 2.723616 3.509146 2.905567 1.104572 4.341722 5.066217 5.112643 7.579474 5.264043 8.112217 8.525934 9.365502 3.262954 3.898312 2.502449 3.077014 3.825320 4.373822 3.153583 2.302357 0.000000 4.633726 3.361483 6.194103 5.021993 6.900851 5.311480 2.195201 2.766462 3.471910 2.818060 3.414840 1.105903 4.587609 5.636916 5.868272 8.291462 4.493759 9.028412 9.336606 10.327705 2.538031 3.770139 3.746687 3.792324 2.618524 3.830730 4.082463 2.977647 1.786081 0.000000 4.146684 2.527719 5.128290 4.701288 6.292678 4.242031 2.199840 3.532027 2.780935 2.750691 4.205379 1.103717 5.648857 6.625140 5.094185 7.546442 3.786052 8.378991 8.970630 10.016941 3.769628 4.354599 3.144647 2.584995 3.082228 3.774818 4.455343 3.875584 1.789975 1.787409 0.000000 4.466113 6.484914 6.411904 7.503066 5.731394 8.693725 4.263857 2.783274 4.707346 5.107535 2.178703 5.146542 1.109236 2.181659 5.515936 6.977214 7.498328 7.045685 6.470714 7.055094 3.088116 2.532466 4.566854 5.806378 5.266744 4.955572 2.523275 3.088264 5.060345 5.239543 6.181387 0.000000 5.350935 6.491864 7.370376 7.535878 7.039343 8.722038 4.262058 2.788820 5.145296 5.117696 2.180195 4.683811 1.109264 2.182182 6.586619 8.385900 7.523408 8.584710 8.151548 8.762867 2.535395 3.102293 5.013475 6.172776 4.969742 5.281542 3.087994 2.527726 4.583092 4.438129 5.781933 1.774892 0.000000 6.592388 8.546185 8.183804 9.786553 7.840303 10.813660 6.142276 4.763258 6.544463 7.242486 3.538965 6.550049 2.203889 1.105533 7.512897 8.946663 9.682397 8.696789 8.039514 8.199234 4.899346 4.895411 6.060169 7.613603 7.309524 7.299705 3.805417 3.811778 6.108905 6.529344 7.629211 2.527231 2.532715 0.000000 6.239539 7.827913 7.663434 9.373589 7.827754 10.088772 5.388321 4.280254 5.805181 6.685901 2.846191 5.424491 2.198752 1.106515 7.198596 8.992873 9.079665 8.844843 8.487527 8.735321 4.449763 4.788719 5.182958 6.778958 6.773254 6.992596 3.162623 2.612045 4.790234 5.420960 6.462567 3.108646 2.546722 1.786802 0.000000 5.487041 7.814578 6.731038 9.341891 6.662235 10.056496 5.381937 4.271109 5.408853 6.671853 2.837758 5.822252 2.197838 1.106517 6.219367 7.681394 9.052092 7.344714 6.874915 7.006468 4.784637 4.434749 4.738521 6.435039 6.990380 6.743063 2.600243 3.152192 5.241280 6.091025 6.815029 2.550036 3.108534 1.787163 1.785557 0.000000 3.952315 6.353310 2.565669 7.303250 2.087867 7.075398 6.294815 6.842186 4.981517 6.424323 7.254272 7.440810 8.159515 8.890454 2.602438 1.104148 6.828617 2.180649 3.531783 4.747197 7.834586 6.300478 5.248352 4.857654 7.487707 5.843312 6.469887 7.966650 7.616536 8.396026 7.431891 7.706277 8.998694 9.644789 9.514408 8.287398 0.000000 4.340576 6.859327 3.872845 7.349431 2.098064 7.642129 6.734347 6.981426 5.681457 6.670858 7.494518 8.096072 8.131273 8.950883 3.320821 1.106846 7.175042 2.189949 2.835251 4.270307 7.882971 6.199186 6.071425 5.789501 7.624482 5.850039 6.817869 8.378040 8.378485 8.920606 8.237463 7.465391 8.910833 9.548468 9.731781 8.414789 1.789298 0.000000 2.357509 5.229393 3.226532 5.893980 1.019685 6.581622 4.622883 4.641985 3.839676 4.658597 5.233090 6.092684 5.840528 6.820344 2.058377 2.177275 5.777873 3.086664 3.204282 4.666149 5.516464 3.802395 4.312322 4.287343 5.545037 3.827442 4.707725 6.177200 6.412877 6.807097 6.438207 5.192070 6.551803 7.437213 7.598732 6.450948 2.980631 2.409070 0.000000 5.490777 8.486835 4.308571 9.450478 3.454109 9.454192 7.914589 8.085278 6.612994 8.282113 8.141037 9.099986 8.724854 9.144842 4.257419 2.165787 9.074689 1.109421 2.180338 2.803869 9.120670 7.445661 6.587473 6.761533 9.300198 7.642678 7.218633 8.931330 9.084153 10.035938 9.287305 8.140399 9.689291 9.731818 9.882467 8.353619 2.458667 2.526129 4.046723 0.000000 4.281988 7.491687 3.129881 8.790245 2.775804 8.760930 6.574996 6.718001 5.232548 7.196096 6.597518 7.656823 7.258153 7.596542 3.141665 2.171988 8.305150 1.107445 2.186354 2.806217 7.798821 6.219741 5.022951 5.492151 8.215370 6.711243 5.609782 7.314090 7.518071 8.609112 7.915906 6.807247 8.266504 8.267988 8.256293 6.777938 2.502055 3.093421 3.469823 1.778005 0.000000 4.208236 7.586027 4.458966 8.468315 2.787453 9.112086 6.385773 6.005651 5.487595 6.862162 5.947432 7.726600 6.138369 6.596157 3.693181 2.826637 8.317435 2.178487 1.108662 2.178088 6.943360 5.209124 5.450686 6.111880 7.694780 6.156162 5.169221 6.912970 7.718801 8.458571 8.246327 5.372208 7.062540 7.015095 7.500631 5.922637 3.840478 3.163837 2.643063 3.094062 2.539312 0.000000 5.435498 8.570920 5.351019 9.153422 3.465612 9.779892 7.760220 7.507749 6.817581 7.995910 7.627663 9.160075 7.823549 8.337756 4.679731 2.822069 9.086566 2.180278 1.110099 2.182214 8.405146 6.629627 6.919947 7.273632 8.846466 7.163088 6.885311 8.609074 9.252061 9.909002 9.570861 6.991428 8.690533 8.698684 9.264951 7.680902 3.809978 2.613324 3.369649 2.530451 3.099357 1.779529 0.000000 5.989913 9.455476 5.500831 10.675770 4.709855 10.996008 8.057221 7.718004 6.956599 8.836204 7.232590 9.153078 7.384791 7.336976 5.252288 4.281917 10.342547 2.834506 2.196394 1.106151 8.725905 7.144140 6.560330 7.508246 9.720265 8.307117 6.257685 8.010488 8.870423 9.975963 9.654384 6.802414 8.439573 7.718428 8.123996 6.391137 4.944944 4.827689 4.946735 3.168789 2.618739 2.539231 3.107457 0.000000 6.661318 10.091708 6.601071 10.978822 5.205769 11.618247 8.739540 8.202843 7.829209 9.333408 7.847798 9.993116 7.738134 7.788009 6.069961 4.788213 10.845115 3.534648 2.204274 1.105419 9.105463 7.446572 7.598582 8.467061 10.127629 8.647079 7.021632 8.760116 9.834506 10.710728 10.569227 6.950460 8.698840 7.969867 8.720245 6.964563 5.673128 4.965031 5.135560 3.818796 3.824402 2.528039 2.529435 1.787524 0.000000 6.913881 10.269396 6.248499 11.234757 5.145143 11.561598 9.192188 8.944978 8.053360 9.750697 8.674762 10.398524 8.843591 8.942659 5.991764 4.280842 10.977660 2.834704 2.198575 1.106400 9.937389 8.246003 7.829242 8.486057 10.663648 9.086550 7.742723 9.520093 10.238911 11.239724 10.814103 8.150617 9.851159 9.282821 9.783455 8.054128 4.921792 4.488538 5.376552 2.615347 3.163048 3.105694 2.549514 1.785313 1.787349 0.000000 5.239511 2.407120 5.514520 3.244360 6.452341 1.016857 4.683885 6.149429 4.661428 3.888601 7.305279 4.738579 8.672925 9.877511 5.590348 7.341620 2.089474 8.650793 9.559594 10.899780 6.422891 6.387156 5.528437 3.796318 4.366199 4.318600 7.352673 7.380659 5.561036 5.223095 3.877897 8.819919 8.846378 10.824405 9.973192 9.940939 6.905273 7.700137 6.713093 9.294634 8.522058 9.129869 9.853620 10.831438 11.601069 11.453596 0.000000 6.151615 3.218629 6.688679 2.606699 7.124809 1.015678 5.677205 6.951673 5.865270 4.484574 8.298525 5.937014 9.514962 10.854947 6.541441 7.979722 2.067022 9.417978 10.222121 11.663455 7.064540 7.019901 6.859224 5.162627 4.723288 4.669161 8.452893 8.491311 6.896789 6.217308 5.220800 9.538316 9.575028 11.713602 11.040080 11.000777 7.626233 8.105591 7.216156 10.032685 9.477326 9.799625 10.336967 11.743610 12.296623 12.201724 1.767241 0.000000 C14H28N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:14,20,12,13,19,11,18,8,16,10,9,17,15,7,6,5,4,3,2,1/CRV:12.3,13.3,17.1,18.1/rA:48OOO1O1NNCCCCCCCCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s7;s11;s13;s1s3s5;s5;s2s4s6;s16;s18;s19;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s16;s16;s5;s18;s18;s19;s19;s20;s20;s20;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2876073 0.1742498 0.1202548 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= 15576 NPrTT= 77532 LenC2= 13120 LenP2D= 39728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.22D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 244 244 244 244 244 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -958.932911484994 -958.824255064986 0.108656420008 -959.287678804276 -0.463423739291 -959.228283451805 0.059395352471 -959.435078025686 -0.206794573881 -959.506370277650 -0.071292251964 -959.507636634359 -0.001266356709 -959.507888569611 -0.000251935252 -959.507901720381 -0.000013150770 -959.508250927896 -0.000349207515 -959.508248968304 0.000001959592 -959.508251719661 -0.000002751357 -959.508251717655 0.000000002006 -959.508251767234 -0.000000049579 -959.508251770541 -0.000000003307 -959.508251770634 -0.000000000092 -959.508251770681 -0.000000000047 -959.508251770678 0.000000000003 -959.508251771 18 9.547642738704e+02 -5.513577063270e+03 1.962582877364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795782. IVT= 218758 IEndB= 218758 NGot= 939524096 MDV= 398215483 LenX= 398215483 LenY= 398149506 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= 32896 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549590974. 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= 32896 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= 1.40D-14 1.00D-09 XBig12= 1.93D+02 4.23D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 9.28D+01 2.62D+00. 144 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 4.48D-01 8.33D-02. 144 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.65D-04 1.96D-03. 66 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.27D-08 1.51D-05. 3 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 7.07D-13 9.28D-08. 1 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 3.08D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 646 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.271 -7.097 190.457 6.098 -2.697 159.402 258.368 2.704 267.415 6.755 -11.102 311.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4086.900S 2017-08-21T18:39:26.000+02:00 -18.79328 -18.79020 -18.73966 -18.73623 -14.02406 -14.02387 -10.04431 -10.03538 -9.94436 -9.94212 -9.93409 -9.92164 -9.89429 -9.89243 -9.89159 -9.88980 -9.88844 -9.88453 -9.88308 -9.88018 -1.00041 -0.99566 -0.92006 -0.91536 -0.84719 -0.83450 -0.75538 -0.71755 -0.70752 -0.66468 -0.64531 -0.63446 -0.62250 -0.58060 -0.57574 -0.54203 -0.54074 -0.51580 -0.51279 -0.50057 -0.49269 -0.47642 -0.45856 -0.43984 -0.42676 -0.42558 -0.41367 -0.40291 -0.39759 -0.39034 -0.38269 -0.38131 -0.37692 -0.37150 -0.36613 -0.35832 -0.35760 -0.34073 -0.33936 -0.33318 -0.32373 -0.32201 -0.31435 -0.31381 -0.30619 -0.30117 -0.29097 -0.28931 -0.28562 -0.28381 -0.27595 -0.27370 -0.27010 -0.24436 -0.23791 -0.23245 -0.22223 -0.22048 -0.21196 -0.00101 0.00133 0.04025 0.04968 0.06837 0.07930 0.08166 0.08795 0.09094 0.09887 0.10341 0.10698 0.11578 0.12035 0.12415 0.12472 0.13005 0.13366 0.13771 0.14040 0.14874 0.15263 0.15429 0.16054 0.16320 0.17090 0.17183 0.17286 0.18077 0.18181 0.18526 0.19032 0.19544 0.19630 0.20134 0.20505 0.21138 0.21313 0.21454 0.22116 0.22538 0.22881 0.23127 0.24737 0.25070 0.25663 0.26195 0.26510 0.26723 0.27428 0.27601 0.27835 0.27959 0.28710 0.29348 0.30019 0.30328 0.30942 0.31782 0.32511 0.33450 0.33768 0.34751 0.35780 0.36030 0.36759 0.37581 0.37761 0.38462 0.39020 0.39879 0.40733 0.42040 0.42312 0.42972 0.43827 0.45779 0.46086 0.46533 0.47243 0.47677 0.49167 0.49495 0.50515 0.50992 0.51938 0.52981 0.54418 0.54991 0.56861 0.58959 0.59701 0.61445 0.62878 0.65343 0.66209 0.70067 0.71237 0.72368 0.72962 0.76228 0.77657 0.79584 0.81228 0.83297 0.83740 0.84525 0.85574 0.86622 0.87795 0.90518 0.90676 0.91805 0.92799 0.93782 0.94378 0.96608 0.97068 0.97997 0.99021 1.00334 1.00411 1.01907 1.02470 1.04886 1.05803 1.07632 1.07849 1.08702 1.09030 1.10262 1.10752 1.11210 1.12044 1.13375 1.15080 1.16986 1.18807 1.19455 1.19918 1.20119 1.21750 1.22537 1.24460 1.29155 1.31308 1.32526 1.35205 1.36695 1.39806 1.42309 1.47491 1.52157 1.64822 1.67769 1.74454 1.77085 22.35938 22.38255 22.47150 22.48976 22.55064 22.58541 22.60521 22.62054 22.63596 22.64062 22.66177 22.66874 22.68576 22.70711 31.44328 31.48971 41.52122 41.52767 41.53588 41.55147 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 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 H H H H -0.329604 -0.314241 -0.288349 -0.281942 -0.372253 -0.618351 0.299061 -0.416538 -0.338859 -0.315576 -0.392422 -0.767481 -0.349726 -0.700478 0.301128 -0.405478 0.294136 -0.334593 -0.350177 -0.684909 0.191508 0.211663 0.223343 0.253883 0.226944 0.248776 0.208917 0.201344 0.216284 0.214528 0.239750 0.195056 0.194545 0.216747 0.210121 0.211014 0.251990 0.208666 0.318726 0.195286 0.223499 0.202802 0.188680 0.213835 0.215764 0.208850 0.334790 0.339343 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 O O O O N N C C C C C C C C C C C C C C -0.329604 -0.314241 -0.288349 -0.281942 -0.053527 0.055782 0.299061 -0.013368 0.138368 0.160143 0.017838 -0.096919 0.039876 -0.062596 0.301128 0.055178 0.294136 0.084192 0.041304 -0.046460 0.00000 -3.37268957e-01 1.16002142e-01 4.81316132e-02 1.92270652e+02 -7.09727826e+00 1.90456997e+02 6.09754828e+00 -2.69716629e+00 1.59402429e+02 -8.9861 -0.0007 -0.0005 -0.0002 4.3505 8.3806 11.3109 15.5449 24.2486 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 10.5392 15.1993 23.4691 34.6622 37.5130 48.8329 58.5255 65.3652 70.3617 87.7232 100.8172 122.7420 126.8902 147.6127 158.1332 183.6728 201.4872 226.2588 227.8474 232.1027 234.3786 237.7642 249.5522 278.6279 288.1781 307.8396 324.9108 364.9511 413.2366 445.6480 485.6024 488.4158 497.6928 510.0049 531.8800 547.0387 554.8081 618.9304 660.5222 699.8871 704.9952 730.0229 741.1030 778.1881 791.9391 819.6418 844.0377 849.4036 883.4081 892.8272 897.9512 908.2100 914.2745 935.4622 968.1762 971.0161 994.7076 1002.5980 1008.3009 1036.3189 1054.4262 1057.2662 1077.1434 1081.4249 1100.2582 1113.6110 1126.0426 1139.2317 1166.5581 1177.1180 1195.9384 1214.6571 1226.1750 1230.7466 1241.8315 1261.6613 1267.8806 1283.1233 1288.3867 1292.7043 1300.0755 1314.7627 1319.6174 1339.5852 1351.0969 1358.0250 1361.5943 1369.1953 1370.5432 1387.8910 1390.8513 1392.3952 1454.3915 1458.1306 1461.0393 1466.6331 1467.6491 1471.0338 1474.7508 1477.2143 1477.5467 1478.3155 1480.8257 1484.9107 1487.5447 1488.2897 1494.0288 1587.7207 1666.1770 1683.9264 2960.6479 2961.2833 2962.8405 2971.6734 2972.9467 2973.8453 2976.9744 2984.0519 2999.1772 3001.4068 3006.5076 3008.9090 3015.8877 3018.0202 3041.5510 3043.9172 3068.3965 3070.6366 3071.3525 3072.8791 3074.1898 3075.3805 3078.9906 3085.9922 3092.3959 3559.1691 3579.9866 3717.5475 4.5411 7.0800 3.9455 4.4600 4.4013 5.0905 2.1755 3.1672 3.0135 1.7204 2.8435 2.8708 3.3005 3.4524 4.8241 2.5432 3.7663 3.7863 2.3941 1.1081 1.3150 1.2608 2.8288 3.0740 2.5780 3.1172 1.9411 2.8250 2.9364 2.4091 2.8401 1.2180 2.4470 1.0465 2.0576 1.6185 3.0048 4.9546 4.8600 9.1542 11.1695 1.0863 1.2068 1.4435 1.9753 2.2360 2.2171 3.2809 2.4851 1.9701 1.8972 1.7257 1.5286 1.9556 1.6173 1.5682 1.5064 4.4778 4.1648 3.4496 2.7281 2.0375 1.8238 2.0502 2.0441 3.2289 2.5549 1.8932 1.7555 1.7931 2.1246 1.2934 2.2003 1.3633 1.2657 1.3794 1.3307 1.4859 1.1039 1.1723 2.4128 1.2447 1.2508 1.4845 1.4586 1.6060 1.4685 1.4590 1.3808 1.2146 1.2146 1.2708 1.1177 1.0763 1.0830 1.0719 1.0930 1.1429 1.0589 1.0481 1.0616 1.0454 1.0662 1.2170 1.0791 1.0934 1.2997 1.2185 9.1329 7.2994 1.0595 1.0596 1.0585 1.0382 1.0574 1.0380 1.0595 1.0363 1.0658 1.0971 1.0580 1.0954 1.0823 1.0765 1.1040 1.1004 1.1008 1.1007 1.0992 1.1013 1.1008 1.1007 1.1045 1.1048 1.0995 1.0445 1.0775 1.1058 0.0003 0.0010 0.0013 0.0032 0.0036 0.0072 0.0044 0.0080 0.0088 0.0078 0.0170 0.0255 0.0313 0.0443 0.0711 0.0506 0.0901 0.1142 0.0732 0.0352 0.0426 0.0420 0.1038 0.1406 0.1261 0.1740 0.1207 0.2217 0.2954 0.2819 0.3946 0.1712 0.3571 0.1604 0.3430 0.2854 0.5449 1.1183 1.2493 2.6420 3.2708 0.3411 0.3905 0.5150 0.7299 0.8851 0.9306 1.3947 1.1427 0.9253 0.9013 0.8386 0.7528 1.0083 0.8932 0.8712 0.8782 2.6519 2.4947 2.1828 1.7871 1.3419 1.2467 1.4127 1.4579 2.3592 1.9087 1.4477 1.4076 1.4639 1.7904 1.1243 1.9491 1.2167 1.1501 1.2937 1.2604 1.4413 1.0797 1.1542 2.4028 1.2677 1.2833 1.5696 1.5688 1.7450 1.6040 1.6115 1.5282 1.3784 1.3843 1.4517 1.3929 1.3482 1.3621 1.3584 1.3872 1.4571 1.3568 1.3476 1.3655 1.3460 1.3775 1.5810 1.4069 1.4269 1.7093 1.8098 14.9383 12.1950 5.4715 5.4745 5.4745 5.4019 5.5065 5.4085 5.5325 5.4371 5.6486 5.8227 5.6347 5.8428 5.7998 5.7772 6.0174 6.0071 6.1064 6.1147 6.1095 6.1269 6.1293 6.1334 6.1694 6.1989 6.1951 7.7956 8.1363 9.0039 0.0128 2.9572 0.1470 2.5511 4.1103 4.8153 0.6311 0.7736 2.5429 0.1320 0.7661 0.3603 2.4361 2.4025 2.5742 2.5507 2.3325 4.1252 4.5575 0.2408 3.3335 2.4273 8.9834 8.4492 5.2786 2.0174 1.3845 10.0472 3.0651 0.1450 19.0389 308.9068 6.3951 3.2818 34.6062 76.1323 8.2769 2.5349 5.9053 18.2208 27.1171 15.7388 11.4735 0.4419 0.8697 13.1696 4.5352 18.7866 17.7999 14.3688 5.0309 7.9217 4.6671 25.4772 15.3335 13.1722 5.3268 200.1920 146.3974 6.4364 30.2664 20.4742 9.5501 0.2463 15.8351 85.0465 54.1692 1.1534 1.6764 4.3138 261.8424 2.3983 9.5615 24.4317 19.0982 13.4733 42.0968 14.0473 0.8942 13.3861 359.6195 28.9902 2.5342 1.6756 4.2617 6.9350 14.3623 60.6585 14.5724 12.1307 8.2855 35.5203 33.7281 3.4457 5.2242 1.0925 29.7129 87.4934 2.0811 11.3421 2.7409 8.4773 12.3649 143.1371 11.2631 14.0417 113.2789 114.2115 189.6209 396.3404 8.6658 26.6134 2.1349 27.0140 84.8579 25.0575 54.5433 26.2592 37.2549 0.5823 26.2604 4.2293 9.4549 18.7419 63.6673 38.8388 100.1840 54.2716 47.0811 13.3634 72.2340 22.4801 44.6936 10.5104 40.0320 57.6483 25.0683 48.2548 8 8 8 8 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 1 1 1 1 0.01 -0.07 -0.02 0.07 -0.01 0.00 -0.07 0.02 -0.01 0.15 0.04 0.01 -0.03 0.00 -0.02 0.17 0.05 0.01 0.00 -0.05 0.00 -0.02 -0.06 0.00 0.01 -0.07 -0.01 0.03 -0.03 0.00 -0.08 -0.10 -0.01 -0.02 -0.03 0.01 -0.11 -0.11 -0.02 -0.17 -0.15 -0.03 -0.03 -0.02 -0.02 -0.07 0.05 -0.01 0.13 0.03 0.01 -0.03 0.11 0.01 0.00 0.16 0.04 0.05 0.22 0.07 -0.02 -0.02 0.02 0.01 -0.07 -0.03 0.00 -0.09 0.00 0.02 -0.08 -0.03 0.01 0.00 0.00 0.04 -0.06 0.00 -0.07 -0.13 -0.03 -0.12 -0.07 0.00 -0.04 -0.02 -0.01 -0.02 -0.02 0.01 -0.03 -0.01 0.03 -0.07 -0.13 -0.03 -0.12 -0.07 0.00 -0.19 -0.16 -0.03 -0.21 -0.12 -0.01 -0.16 -0.19 -0.05 -0.10 0.02 -0.03 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