Gaussian 09 GINC-KIMIK2019 CBGUSER 000239290 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 308.1556999999998 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,11,12,13,14,15,16,17,9,10,1,2,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:47OOOOO1O1O1O1CCCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;s1s9;s2s10;s5s9;s6s10;s3s7s9;s4s8s10;s14;s15;s3;s4;s20;s21;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s1;s2;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23906.inp" -scrdir="/scratch/" chk=000239290.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239290 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 15 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 36 13 37 16 20 17 21 14 15 16 17 11 12 14 16 11 13 15 17 24 25 26 27 28 29 18 19 30 31 32 33 34 35 22 38 39 23 40 41 42 43 44 45 46 47 1.4235 0.9952 1.425 0.9963 1.3772 1.4693 1.375 1.469 1.2071 1.2071 1.2061 1.2057 1.5425 1.5608 1.5563 1.5308 1.5446 1.5474 1.5635 1.535 1.1222 1.1126 1.1065 1.1061 1.1053 1.1117 1.4922 1.4901 1.1016 1.0946 1.11 1.1003 1.1128 1.0946 1.5115 1.1052 1.105 1.5126 1.104 1.1055 1.0979 1.1019 1.0969 1.1052 1.0968 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 16 17 11 11 11 12 12 14 11 11 11 13 13 15 9 9 9 10 10 24 1 1 1 9 9 26 2 2 2 10 10 28 5 5 9 6 6 10 3 3 7 4 4 8 14 14 14 30 30 31 15 15 15 33 33 34 3 3 3 22 22 38 4 4 4 23 23 40 20 20 20 42 42 43 21 21 21 45 45 46 1 2 3 4 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 36 37 20 21 12 14 16 14 16 16 13 15 17 15 17 17 10 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 9 18 18 10 19 19 7 9 9 8 10 10 30 31 32 31 32 32 33 34 35 34 35 35 22 38 39 38 39 39 23 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 110.2377 110.2023 118.0115 117.5756 107.02 110.4899 113.0044 108.9141 109.1827 108.1595 113.7847 105.5472 108.4498 111.5598 109.5482 107.6974 120.1906 107.9153 107.4802 106.4525 108.5996 105.2645 110.6554 110.1689 103.3146 110.6831 111.9267 109.8681 111.0569 103.4241 109.5899 111.937 111.0445 109.5199 120.4206 122.9393 116.6396 119.6334 123.0106 117.3278 121.2754 108.9891 129.7331 122.554 109.58 127.8472 111.2037 114.2251 109.4286 108.0541 106.4041 107.1611 111.3436 109.9315 113.6534 106.9898 108.1967 106.399 109.2205 108.3206 100.7053 113.053 113.748 110.9481 108.2738 101.1738 108.6147 113.9732 113.0799 110.8988 112.0095 111.3498 111.5358 106.6392 107.7104 107.3277 110.8647 112.15 111.6846 106.3197 107.5341 108.022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 37 37 37 20 20 16 16 16 21 21 17 17 17 12 12 12 14 14 14 16 16 16 11 11 11 14 14 14 16 16 16 11 11 12 12 16 16 11 11 12 12 14 14 13 13 13 15 15 15 17 17 17 11 11 11 15 15 15 17 17 17 11 11 13 13 17 17 11 11 13 13 15 15 5 5 5 9 9 9 6 6 6 10 10 10 3 3 3 38 38 38 39 39 39 4 4 4 40 40 40 41 41 41 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 12 13 13 13 16 16 20 20 20 17 17 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 9 26 27 10 28 29 7 9 22 38 39 8 10 23 40 41 10 24 25 10 24 25 10 24 25 1 26 27 1 26 27 1 26 27 5 18 5 18 5 18 3 7 3 7 3 7 9 24 25 9 24 25 9 24 25 2 28 29 2 28 29 2 28 29 6 19 6 19 6 19 4 8 4 8 4 8 30 31 32 30 31 32 33 34 35 33 34 35 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 -69.3596 53.3641 170.6858 -67.2414 172.5298 55.8138 3.8489 -175.6408 80.0915 -43.4321 -159.9117 -10.3728 171.0895 -84.6269 155.2816 38.524 -166.7675 -44.5964 68.4761 74.7897 -163.0393 -49.9668 -46.55 75.621 -171.3064 -161.4235 76.1525 -46.7744 -41.9606 -164.3846 72.6885 75.9457 -46.4783 -169.4052 -108.9869 71.2486 133.7322 -46.0323 15.1819 -164.5826 -140.2097 40.3574 -21.2369 159.3302 97.1424 -82.2905 -39.6171 -162.4975 84.6086 -162.2631 74.8565 -38.0374 82.5578 -40.3226 -153.2164 -165.3139 -50.2742 72.472 -46.0335 69.0062 -168.2476 73.1195 -171.8409 -49.0946 -81.3568 96.7708 154.585 -27.2874 34.3386 -147.5338 -169.5187 12.0422 -44.7954 136.7655 76.7125 -101.7266 12.9193 135.5398 -104.3416 -167.3227 -44.7021 75.4164 3.4619 -114.9237 125.9536 -174.5973 67.0172 -52.1056 53.0578 -66.2574 173.8724 173.7315 54.4164 -65.4538 -58.5537 -177.8688 62.2609 54.1368 -64.5379 174.0399 165.8635 47.1887 -74.2335 -66.2684 175.0568 53.6346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15658 LenP2D= 49213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.45D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00204 0.00276 0.00306 0.00399 0.00600 0.00615 0.00642 0.00749 0.00787 0.00820 0.00870 0.00991 0.01634 0.01776 0.01962 0.02030 0.02444 0.02842 0.03162 0.03269 0.03991 0.04330 0.04518 0.04940 0.05145 0.05208 0.05293 0.05480 0.05520 0.05536 0.05647 0.05715 0.05727 0.05824 0.05876 0.05957 0.06070 0.06288 0.06811 0.07001 0.07074 0.07317 0.07794 0.07874 0.08566 0.09880 0.11584 0.11611 0.11740 0.12088 0.13475 0.13691 0.13726 0.14103 0.14468 0.15239 0.15609 0.15809 0.15965 0.15983 0.15999 0.16001 0.16009 0.16013 0.16024 0.16088 0.16122 0.16233 0.16485 0.16529 0.18084 0.19282 0.20788 0.21853 0.22096 0.22724 0.22826 0.24361 0.24917 0.25012 0.25054 0.25138 0.25479 0.25943 0.26521 0.26621 0.27052 0.27548 0.27681 0.28425 0.28655 0.29042 0.29899 0.31158 0.31327 0.31352 0.32283 0.32317 0.32540 0.32679 0.32885 0.32989 0.33034 0.33085 0.33121 0.33123 0.33136 0.33226 0.33287 0.33403 0.33456 0.33505 0.33609 0.33917 0.34016 0.34021 0.34120 0.34251 0.34350 0.34771 0.35961 0.37165 0.40900 0.42158 0.46693 0.48301 0.49374 0.49429 0.51019 0.53275 0.86107 1.00821 1.01653 1.02114 RFO step: Lambda=-5.68472343D-07. 1 2 3 0.00232962 0.00000236 0.00000000 0.00000135 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.75109 1.88041 2.76737 1.88275 2.64568 2.84114 2.64220 2.83417 2.37573 2.37181 2.35654 2.35608 2.96977 2.97238 2.96554 2.91253 2.95673 2.94480 2.98585 2.92152 2.09228 2.08903 2.09634 2.08409 2.08424 2.08622 2.87036 2.87374 2.08079 2.08490 2.09242 2.08066 2.09101 2.08720 2.89046 2.08471 2.08170 2.89114 2.08222 2.08453 2.08495 2.08282 2.08962 2.08259 2.08541 2.08994 1.85518 1.84787 2.03687 2.03769 1.83551 1.97356 1.98092 1.87912 1.94039 1.85351 1.99874 1.84586 1.89706 1.89164 1.96652 1.85464 2.13268 1.86503 1.84964 1.85127 1.88888 1.86105 1.98309 1.95296 1.83709 1.89075 1.90556 1.89171 1.95046 1.83248 1.94435 1.92012 1.91478 1.89961 2.10528 2.11848 2.05781 2.10688 2.12271 2.05359 2.13332 1.94181 2.20745 2.15000 1.94090 2.19074 1.90815 1.98274 1.87744 1.91810 1.89656 1.87856 1.90907 1.87729 1.97538 1.90791 1.91804 1.87461 1.92327 1.88193 1.80683 1.95311 1.96809 1.92335 1.92138 1.81183 1.88122 1.96533 1.95432 1.92277 1.94138 1.93435 1.90933 1.89422 1.89010 1.89330 1.92969 1.93891 1.91115 1.89237 1.89860 1.89225 -1.07510 1.07300 3.12405 -1.05377 -3.13477 1.09507 0.08097 -3.02546 1.49169 -0.64460 -2.68261 -0.06360 3.13488 -1.56000 2.61563 0.57617 -2.96194 -0.82951 1.15042 1.27555 -2.87520 -0.89527 -0.83729 1.29514 -3.00811 -2.87773 1.22362 -0.83316 -0.76880 -2.95063 1.27577 1.25464 -0.92719 -2.98398 -2.07534 1.12663 2.18796 -0.89326 0.10817 -2.97305 -2.53590 0.64269 -0.47085 2.70774 1.56830 -1.53630 -0.75792 -2.89677 1.39491 -2.83955 1.30479 -0.68671 1.45840 -0.68045 -2.67195 -2.85380 -0.82541 1.26385 -0.79804 1.23035 -2.96357 1.24924 -3.00556 -0.91629 -1.76480 1.37858 2.36739 -0.77242 0.24964 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-0.00097 -0.00135 -0.00087 -0.00110 -0.00149 -0.00101 0.00033 0.00058 0.00011 -0.00051 -0.00025 -0.00072 -0.00101 -0.00109 -0.00115 -0.00105 -0.00113 -0.00119 -0.00106 -0.00114 -0.00120 -0.00144 -0.00145 -0.00160 -0.00136 -0.00138 -0.00152 -0.00139 -0.00140 -0.00155 0.00005 -0.00001 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00005 0.00000 -0.00001 0.00005 0.00006 0.00007 0.00015 0.00012 -0.00003 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00003 0.00001 -0.00004 0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00009 0.00009 0.00008 0.00003 -0.00014 0.00010 -0.00012 -0.00016 0.00023 0.00009 0.00014 0.00023 0.00014 -0.00028 -0.00015 -0.00007 0.00022 -0.00020 -0.00004 -0.00006 0.00005 0.00002 0.00007 -0.00004 -0.00013 0.00018 -0.00007 -0.00002 -0.00008 0.00004 -0.00014 0.00003 0.00011 0.00005 -0.00001 0.00004 -0.00005 -0.00004 0.00000 0.00003 -0.00015 0.00014 -0.00006 0.00003 -0.00019 0.00019 -0.00008 -0.00012 0.00017 -0.00001 -0.00004 0.00009 -0.00007 0.00002 0.00008 -0.00008 -0.00001 0.00006 0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00002 -0.00005 -0.00003 0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00005 0.00000 -0.00001 -0.00003 0.00000 -0.00007 0.00005 0.00011 -0.00002 -0.00007 -0.00001 -0.00026 0.00000 -0.00013 0.00032 0.00030 0.00030 -0.00130 0.00085 -0.00007 -0.00010 -0.00010 0.00007 -0.00039 -0.00006 -0.00008 -0.00008 0.00015 0.00003 -0.00005 0.00038 0.00026 0.00017 0.00027 0.00015 0.00006 0.00039 0.00025 0.00022 0.00035 0.00021 0.00018 0.00049 0.00035 0.00032 -0.00227 -0.00199 -0.00205 -0.00178 -0.00228 -0.00201 -0.00154 0.00073 -0.00164 0.00064 -0.00166 0.00061 -0.00100 -0.00082 -0.00083 -0.00088 -0.00071 -0.00072 -0.00098 -0.00080 -0.00081 -0.00209 -0.00206 -0.00192 -0.00190 -0.00188 -0.00174 -0.00226 -0.00224 -0.00210 0.00064 0.00272 0.00049 0.00257 0.00086 0.00294 0.00249 0.00202 0.00267 0.00220 0.00220 0.00173 -0.00035 -0.00052 -0.00036 -0.00063 -0.00079 -0.00063 0.00136 0.00148 0.00135 -0.00074 -0.00062 -0.00075 -0.00054 -0.00055 -0.00058 -0.00054 -0.00056 -0.00059 -0.00052 -0.00054 -0.00056 -0.00074 -0.00071 -0.00080 -0.00078 -0.00075 -0.00084 -0.00076 -0.00072 -0.00081 2.75114 1.88040 2.76744 1.88274 2.64566 2.84114 2.64220 2.83418 2.37568 2.37176 2.35654 2.35607 2.96982 2.97244 2.96561 2.91268 2.95685 2.94478 2.98583 2.92150 2.09225 2.08903 2.09633 2.08409 2.08425 2.08618 2.87036 2.87378 2.08082 2.08491 2.09238 2.08070 2.09100 2.08716 2.89045 2.08470 2.08170 2.89118 2.08220 2.08453 2.08496 2.08282 2.08962 2.08261 2.08541 2.08995 1.85509 1.84796 2.03695 2.03772 1.83537 1.97366 1.98080 1.87895 1.94061 1.85360 1.99889 1.84609 1.89719 1.89136 1.96637 1.85457 2.13290 1.86483 1.84960 1.85121 1.88893 1.86106 1.98317 1.95292 1.83696 1.89093 1.90549 1.89168 1.95037 1.83252 1.94421 1.92015 1.91488 1.89966 2.10527 2.11852 2.05776 2.10683 2.12272 2.05363 2.13316 1.94195 2.20739 2.15002 1.94071 2.19093 1.90806 1.98262 1.87761 1.91809 1.89652 1.87865 1.90900 1.87731 1.97545 1.90783 1.91803 1.87466 1.92329 1.88190 1.80682 1.95313 1.96806 1.92337 1.92133 1.81180 1.88126 1.96538 1.95431 1.92276 1.94138 1.93440 1.90933 1.89421 1.89007 1.89330 1.92963 1.93896 1.91126 1.89235 1.89853 1.89224 -1.07536 1.07300 3.12393 -1.05345 -3.13447 1.09536 0.07966 -3.02460 1.49162 -0.64470 -2.68271 -0.06353 3.13450 -1.56006 2.61555 0.57610 -2.96179 -0.82947 1.15037 1.27593 -2.87494 -0.89510 -0.83702 1.29530 -3.00805 -2.87735 1.22387 -0.83294 -0.76845 -2.95042 1.27595 1.25512 -0.92684 -2.98366 -2.07760 1.12463 2.18591 -0.89504 0.10589 -2.97506 -2.53744 0.64342 -0.47249 2.70837 1.56664 -1.53568 -0.75892 -2.89759 1.39408 -2.84043 1.30409 -0.68743 1.45742 -0.68125 -2.67277 -2.85588 -0.82747 1.26194 -0.79995 1.22847 -2.96531 1.24698 -3.00780 -0.91839 -1.76416 1.38129 2.36788 -0.76985 0.25051 -2.88723 -2.81684 0.38279 -0.58200 2.61763 1.48658 -1.59698 0.33482 2.48410 -1.72165 -2.86790 -0.71863 1.35881 0.27912 -1.79119 2.42400 -2.86638 1.34650 -0.72149 1.02607 -1.08299 3.11330 3.11985 1.01080 -1.07610 -0.98319 -3.09224 1.10405 1.07383 -1.02805 -3.11772 3.08641 0.98453 -1.10514 -1.01859 -3.12047 1.07304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000030 0.009567 0.002330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.182137e-06 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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 15 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 36 13 37 16 20 17 21 14 15 16 17 11 12 14 16 11 13 15 17 24 25 26 27 28 29 18 19 30 31 32 33 34 35 22 38 39 23 40 41 42 43 44 45 46 47 1.4558 0.9951 1.4644 0.9963 1.4 1.5035 1.3982 1.4998 1.2572 1.2551 1.247 1.2468 1.5715 1.5729 1.5693 1.5412 1.5646 1.5583 1.58 1.546 1.1072 1.1055 1.1093 1.1029 1.1029 1.104 1.5189 1.5207 1.1011 1.1033 1.1073 1.101 1.1065 1.1045 1.5296 1.1032 1.1016 1.5299 1.1019 1.1031 1.1033 1.1022 1.1058 1.1021 1.1036 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 16 17 11 11 11 12 12 14 11 11 11 13 13 15 9 9 9 10 10 24 1 1 1 9 9 26 2 2 2 10 10 28 5 5 9 6 6 10 3 3 7 4 4 8 14 14 14 30 30 31 15 15 15 33 33 34 3 3 3 22 22 38 4 4 4 23 23 40 20 20 20 42 42 43 21 21 21 45 45 46 1 2 3 4 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 36 37 20 21 12 14 16 14 16 16 13 15 17 15 17 17 10 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 9 18 18 10 19 19 7 9 9 8 10 10 30 31 32 31 32 32 33 34 35 34 35 35 22 38 39 38 39 39 23 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 106.2943 105.8749 116.704 116.7511 105.1668 113.0768 113.4984 107.6654 111.1759 106.1983 114.5196 105.7601 108.6934 108.3831 112.6734 106.263 122.1936 106.8582 105.9764 106.07 108.225 106.63 113.6229 111.8963 105.2573 108.332 109.1807 108.3868 111.7529 104.9933 111.4031 110.0146 109.7086 108.8397 120.6235 121.3798 117.9036 120.7152 121.6225 117.6621 122.2302 111.2574 126.4777 123.1858 111.2052 125.5201 109.3287 113.6024 107.5694 109.8992 108.6651 107.6334 109.3818 107.5607 113.1808 109.3154 109.8953 107.407 110.195 107.8268 103.5239 111.9047 112.7631 110.1997 110.0872 103.8102 107.7858 112.6051 111.9744 110.1667 111.2327 110.83 109.3963 108.5308 108.2947 108.4783 110.5633 111.0913 109.5009 108.4247 108.7819 108.418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 37 37 37 20 20 16 16 16 21 21 17 17 17 12 12 12 14 14 14 16 16 16 11 11 11 14 14 14 16 16 16 11 11 12 12 16 16 11 11 12 12 14 14 13 13 13 15 15 15 17 17 17 11 11 11 15 15 15 17 17 17 11 11 13 13 17 17 11 11 13 13 15 15 5 5 5 9 9 9 6 6 6 10 10 10 3 3 3 38 38 38 39 39 39 4 4 4 40 40 40 41 41 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 12 13 13 13 16 16 20 20 20 17 17 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 9 26 27 10 28 29 7 9 22 38 39 8 10 23 40 41 10 24 25 10 24 25 10 24 25 1 26 27 1 26 27 1 26 27 5 18 5 18 5 18 3 7 3 7 3 7 9 24 25 9 24 25 9 24 25 2 28 29 2 28 29 2 28 29 6 19 6 19 6 19 4 8 4 8 4 8 30 31 32 30 31 32 33 34 35 33 34 35 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 -61.5986 61.4785 178.9951 -60.3766 -179.6091 62.7428 4.6391 -173.346 85.4676 -36.933 -153.7023 -3.6441 179.6156 -89.3817 149.8645 33.0123 -169.7065 -47.5272 65.9143 73.0838 -164.7369 -51.2954 -47.973 74.2063 -172.3522 -164.882 70.1083 -47.7368 -44.049 -169.0586 73.0962 71.8854 -53.1242 -170.9694 -118.908 64.5511 125.3608 -51.1801 6.1978 -170.3432 -145.2966 36.8232 -26.9778 155.142 89.857 -88.0232 -43.4257 -165.9726 79.9225 -162.694 74.7591 -39.3458 83.5602 -38.9867 -153.0916 -163.5106 -47.2924 72.4135 -45.7243 70.4938 -169.8002 71.5762 -172.2057 -52.4997 -101.1155 78.9867 135.6414 -44.2565 14.3034 -165.5945 -161.5357 21.8162 -33.4992 149.8527 85.049 -91.5991 19.2042 142.3577 -98.6231 -164.2825 -41.129 77.8903 15.9144 -102.7129 138.8074 -164.1887 77.184 -41.2957 58.82 -62.0188 178.4123 178.7855 57.9466 -61.6223 -56.3026 -177.1415 63.2896 61.5686 -58.862 -178.5864 176.8828 56.4522 -63.2722 -58.3179 -178.7485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.1556999999998 AuxInfo=1/0/N:22,23,18,19,20,21,11,12,13,14,15,16,17,9,10,1,2,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:47OOOOO1O1O1O1CCCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;s1s9;s2s10;s5s9;s6s10;s3s7s9;s4s8s10;s14;s15;s3;s4;s20;s21;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s1;s2;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.869745 0.000000 2.628474 5.974592 0.000000 6.871266 2.615364 5.342096 0.000000 3.546784 4.233414 3.429618 5.260301 0.000000 6.742533 3.840350 6.379482 3.296442 6.023405 0.000000 4.279613 4.020328 2.252956 3.300857 3.092627 5.144865 0.000000 5.504904 4.254602 4.016179 2.264664 5.166344 3.298065 2.764156 0.000000 2.455633 4.500609 2.368961 4.497080 2.404535 4.598649 2.481639 3.487477 0.000000 5.100825 2.451422 4.429590 2.379416 3.749468 2.401668 2.985378 2.466033 2.676047 0.000000 3.741261 3.820614 3.635746 3.705580 3.388299 3.077848 3.050564 2.821746 1.542519 1.544554 0.000000 1.423539 5.999104 2.549385 5.781244 3.540648 5.389610 3.676172 4.302718 1.560816 3.949139 2.494983 0.000000 5.444734 1.425015 4.685900 2.727917 3.010586 3.653308 2.973606 3.585269 3.089164 1.547356 2.589925 4.602249 0.000000 2.759923 4.434500 3.229997 5.239134 1.207093 5.393401 3.231986 4.781603 1.556349 3.330036 2.546032 2.536376 3.068054 0.000000 6.185125 2.852281 5.874055 3.019349 4.998251 1.207067 4.534697 3.356322 3.921279 1.563539 2.474849 4.940267 2.572363 4.457446 0.000000 3.084409 4.611144 1.377151 4.118456 2.696486 5.217303 1.206096 3.098090 1.530838 3.113227 2.562901 2.519881 3.325667 2.500154 4.612864 0.000000 5.679809 3.060068 4.354351 1.375011 4.629116 2.758021 2.662351 1.205745 3.356922 1.535023 2.498522 4.504087 2.517957 4.353630 2.502028 3.153637 0.000000 3.011388 5.267302 4.422991 6.348006 2.375412 5.803622 4.683246 5.858217 2.594515 4.163146 3.205467 2.947028 4.015291 1.492204 4.889195 3.865116 5.416269 0.000000 6.809479 2.865757 6.820887 4.071280 5.192909 2.374245 5.490375 4.780897 4.667344 2.608458 3.393396 5.715198 2.892805 4.736605 1.490063 5.536306 3.811106 4.862226 0.000000 3.909442 6.697624 1.469336 5.813470 4.387554 7.407737 2.707625 4.616585 3.755489 5.443637 4.913277 3.993073 5.563603 4.486064 6.945995 2.440525 5.053506 5.761213 7.950390 0.000000 7.736846 3.874177 5.829308 1.468953 6.301649 4.451212 3.830228 2.726825 5.518509 3.756320 4.907515 6.699826 4.066036 6.375526 4.401676 4.808143 2.432799 7.599374 5.498474 5.965698 0.000000 4.471126 6.831126 2.430207 6.380201 4.155284 8.244639 3.193658 5.643449 4.382425 6.048977 5.665679 4.835522 5.776522 4.621244 7.605488 3.122433 5.824342 5.909979 8.417123 1.511518 6.559956 0.000000 7.548782 4.276931 5.332205 2.416433 5.959026 5.625556 3.330653 3.328863 5.523866 4.348451 5.327640 6.735636 4.305885 6.258039 5.361075 4.476279 3.142573 7.635167 6.379768 5.158576 1.512588 5.533350 0.000000 3.971178 4.597385 3.772271 3.876198 4.366466 2.938787 3.431381 2.407894 2.168769 2.150976 1.122171 2.568084 3.500294 3.487192 2.790216 2.925475 2.530390 4.078924 3.971377 4.988870 4.893357 5.993056 5.442335 0.000000 3.923055 4.168643 4.459677 4.516713 3.668519 3.151341 4.071025 3.822183 2.155976 2.172493 1.112593 2.763512 3.033830 2.669261 2.500863 3.491926 3.415103 2.773582 3.024567 5.827350 5.821152 6.504099 6.333127 1.776102 0.000000 2.082515 6.454818 2.455733 5.772202 4.389291 5.463951 3.742441 3.954305 2.209150 4.244658 2.879443 1.106463 5.113890 3.493900 5.226574 2.669431 4.447291 4.042205 6.219720 3.734292 6.507530 4.862482 6.564394 2.528093 3.355343 0.000000 1.993794 6.290762 3.654478 6.262708 4.068871 5.266985 4.584286 4.844981 2.224640 4.191736 2.652875 1.106118 4.942412 2.909251 4.867980 3.492104 4.965386 2.778556 5.494027 5.098686 7.303631 5.910185 7.512874 2.689811 2.477399 1.810979 0.000000 5.295757 1.995937 5.031885 3.805911 2.644519 4.107511 3.677220 4.495857 3.170908 2.212235 2.805267 4.592932 1.105329 2.668965 2.919406 3.759482 3.492881 3.307082 2.762484 6.043044 5.167273 6.137741 5.375794 3.868752 2.876735 5.306674 4.775065 0.000000 5.179127 2.080585 4.029724 2.865708 2.552518 4.509941 2.172988 3.582560 2.956841 2.205808 2.965304 4.514474 1.111693 2.924222 3.535715 2.729142 2.693678 4.165980 4.000870 4.719231 3.937060 4.786646 3.783156 3.824406 3.630527 4.977360 5.078584 1.810739 0.000000 3.927993 5.410247 5.242265 6.881005 2.557357 6.442366 5.328115 6.686781 3.532434 4.781370 4.080618 4.023506 4.319459 2.151589 5.424953 4.650153 6.108318 1.101618 5.126261 6.478600 8.164655 6.403927 8.149195 5.043988 3.606270 5.119818 3.864974 3.420602 4.477702 0.000000 3.508442 5.190376 4.956198 6.228259 3.195954 5.133774 5.062806 5.709575 2.814755 3.894190 2.899847 3.074977 4.019334 2.182922 4.301147 4.275342 5.251184 1.094575 4.204037 6.368179 7.555443 6.702710 7.805917 3.690038 2.132885 4.092035 2.580879 3.312511 4.431710 1.777371 0.000000 2.411512 6.303127 4.397139 7.167788 2.997753 6.580043 5.167552 6.398197 2.974460 5.005442 3.830285 2.767303 4.994685 2.135556 5.771965 4.178716 6.132617 1.109976 5.853684 5.730070 8.343416 5.908543 8.311631 4.512183 3.441375 3.854030 2.538134 4.372714 5.032080 1.770947 1.774008 0.000000 7.634115 3.810483 7.777065 4.824786 6.243372 2.548898 6.504988 5.489384 5.593681 3.552091 4.231601 6.494072 3.979554 5.715576 2.150423 6.523744 4.607482 5.681446 1.100280 8.932632 6.176963 9.466823 7.205741 4.633175 3.742915 6.949790 6.143741 3.843213 5.086173 5.932058 4.894145 6.622419 0.000000 7.382507 2.181422 7.146369 3.895693 5.254294 3.065500 5.557975 5.102075 5.137544 2.929627 4.020929 6.370440 2.705513 5.049686 2.142227 5.801127 3.988650 5.326511 1.112804 8.153135 5.279252 8.468814 6.086601 4.702975 3.832374 6.898507 6.281984 2.624976 3.780209 5.437254 4.839628 6.388739 1.778901 0.000000 6.244882 3.253498 6.598897 4.743892 4.640979 3.148498 5.519621 5.224135 4.317388 2.868878 3.248589 5.285403 2.953777 4.119738 2.174176 5.384249 4.304767 3.995174 1.094559 7.821765 6.208791 8.206364 6.918758 3.997664 2.624199 5.950271 4.970053 2.436821 4.004726 4.168956 3.302427 4.994553 1.777876 1.767527 0.000000 0.995172 7.026982 1.988423 6.862533 3.601743 7.172155 3.956068 5.485947 2.723645 5.368231 4.154902 1.999231 5.619680 3.094815 6.613391 2.820491 5.738499 3.683386 7.329773 3.068881 7.578270 3.595291 7.215126 4.359379 4.551944 2.326496 2.846871 5.595570 5.164704 4.513736 4.305978 3.179946 8.217626 7.809281 6.841005 0.000000 7.275663 0.996265 6.047144 1.929007 4.790054 3.941125 3.917290 3.922852 4.864970 2.705644 4.182436 6.357428 2.000938 5.026448 3.177234 4.709567 2.772997 6.010669 3.508557 6.602516 3.003209 6.790074 3.449598 4.790387 4.715878 6.665000 6.750357 2.850753 2.336227 6.242613 5.958556 6.994966 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4.485868 3.224857 3.378286 2.374783 2.169054 2.152439 1.107185 2.562063 3.522553 3.528097 2.808016 2.931062 2.540720 4.141818 3.809802 5.111870 4.919862 6.130420 5.503247 0.000000 3.958242 4.192825 4.535519 4.575797 3.859670 3.456809 4.053499 3.813306 2.155952 2.179914 1.105466 2.710937 3.021642 2.738542 2.533517 3.508079 3.431867 2.812842 2.787765 5.911167 5.884269 6.600068 6.507522 1.774396 0.000000 2.134145 6.535782 2.726068 5.789760 4.397044 5.620675 3.803087 4.016613 2.191414 4.207616 2.786662 1.109335 5.169818 3.491039 5.133186 2.738860 4.471238 4.101153 5.892714 4.072896 6.577372 5.204660 6.692547 2.401068 3.204778 0.000000 2.044675 6.288020 3.792985 6.278635 4.047966 5.521269 4.591981 4.902351 2.197772 4.154551 2.601191 1.102852 4.919006 2.868855 4.802219 3.509619 4.987726 2.801872 5.099289 5.287623 7.364352 6.087005 7.661895 2.676205 2.359275 1.794079 0.000000 5.474127 2.048590 5.198908 3.854776 3.107908 4.080318 3.830775 4.581797 3.251615 2.195754 2.789657 4.626013 1.102933 2.829543 2.865205 3.922553 3.528186 3.253075 2.749572 6.204100 5.323401 6.345959 5.795383 3.833847 2.805449 5.289775 4.671670 0.000000 5.414606 2.131499 4.253073 2.856212 2.838035 4.469156 2.397500 3.799242 3.060303 2.192597 2.978042 4.631788 1.103982 2.999442 3.506500 2.951889 2.773734 4.103113 4.062399 4.928294 4.123028 5.036127 4.242988 3.841073 3.589467 5.091443 5.071977 1.794889 0.000000 4.110615 5.371136 5.229761 6.842558 2.562569 6.680959 5.302650 6.777518 3.553869 4.784353 4.121463 4.086161 4.253262 2.150983 5.471929 4.637211 6.123993 1.101105 4.999014 6.441664 8.217577 6.331552 8.383867 5.095034 3.668967 5.169569 3.897174 3.347603 4.327473 0.000000 3.696534 5.062409 5.040058 6.190337 3.276012 5.361969 5.044816 5.751494 2.845469 3.839495 2.910168 3.151166 3.878635 2.205972 4.257296 4.296326 5.237607 1.103281 3.841229 6.448871 7.579116 6.756762 7.991190 3.740974 2.141955 4.123557 2.621203 3.096573 4.262003 1.804614 0.000000 2.609507 6.336395 4.497312 7.201396 2.982458 6.841222 5.240332 6.538179 3.019764 5.026853 3.857533 2.837201 5.006670 2.132732 5.777629 4.241506 6.203207 1.107262 5.570870 5.858306 8.468489 6.025115 8.599326 4.553140 3.421725 3.934503 2.556001 4.330806 5.028710 1.794114 1.784202 0.000000 7.413845 4.042889 7.770251 5.158929 6.555770 2.561036 6.556624 5.361474 5.464878 3.563271 4.056315 6.170627 4.054276 5.716599 2.153182 6.521077 4.653781 5.475655 1.101038 8.978077 6.456277 9.580338 7.627991 4.397701 3.477955 6.501805 5.657227 3.842816 5.141023 5.830629 4.537048 6.295608 0.000000 7.319253 2.492740 7.301355 4.376420 5.613512 3.010779 5.794546 5.236560 5.115338 3.019067 3.936341 6.200198 2.811738 5.067998 2.133624 5.962365 4.208826 5.040185 1.106513 8.369505 5.785573 8.732686 6.796587 4.613293 3.594960 6.674648 5.913943 2.563584 3.899185 5.167026 4.355931 6.048757 1.800726 0.000000 5.952120 3.542225 6.482192 4.977626 4.901761 3.261439 5.500304 5.090027 4.091825 2.843446 2.982036 4.867686 3.042826 4.047921 2.203369 5.290052 4.305447 3.704043 1.104500 7.754713 6.429846 8.213528 7.309806 3.682547 2.231506 5.435934 4.381902 2.480257 4.028796 4.028198 2.816577 4.583957 1.805516 1.781997 0.000000 0.995069 7.228468 1.981464 6.886578 3.484411 7.399328 4.003567 5.623027 2.697086 5.410877 4.137641 1.980519 5.774644 3.072387 6.638562 2.798813 5.809248 3.789570 7.177592 3.172613 7.692115 3.784344 7.409514 4.298982 4.504577 2.376930 2.859704 5.718256 5.345702 4.609477 4.405531 3.330250 7.974682 7.738599 6.525543 0.000000 7.469589 0.996308 6.271674 1.956461 5.176499 3.592038 4.100851 3.977371 4.951297 2.645527 4.158349 6.421644 1.983779 5.158230 3.048801 4.907013 2.760669 5.980571 3.691518 6.830071 3.181979 7.087632 3.936590 4.743507 4.651841 6.678425 6.684004 2.860937 2.377283 6.166612 5.787659 6.989231 4.545309 3.198672 4.267217 7.477016 0.000000 4.823013 6.613897 2.119656 5.182418 4.628568 7.264301 2.414650 4.378628 4.083677 5.309806 5.001063 4.643925 5.562431 4.882046 6.812362 2.582622 4.695440 6.335542 7.905257 1.103180 5.267346 2.194443 4.346910 5.000493 6.002851 4.387273 5.719042 6.182793 4.731209 6.969541 6.845148 6.514511 8.815771 8.188575 7.760845 4.020493 6.341395 0.000000 4.176767 7.961179 2.061192 6.755637 5.012764 8.381887 3.735700 5.602986 4.474974 6.408102 5.688314 4.473629 6.733797 5.174876 7.871245 3.290350 6.037570 6.439932 8.842132 1.101588 6.958672 2.203850 6.131958 5.627170 6.531724 4.200887 5.565102 7.143699 5.958286 7.124760 7.057421 6.308764 9.717482 9.247895 8.512554 3.229150 7.832291 1.808242 0.000000 8.907246 4.179571 7.066584 2.062133 7.331350 4.560056 4.882230 3.732087 6.535680 4.455297 5.766790 7.781560 4.674140 7.310423 4.838566 5.950805 3.276728 8.414231 6.059557 7.175193 1.101863 7.742685 2.202435 5.778744 6.584850 7.585664 8.255148 5.747125 4.675008 8.844003 8.241664 9.251768 6.636036 5.886530 6.803458 8.701723 3.196705 6.285504 8.008832 0.000000 7.942504 4.805150 6.150615 2.115853 7.090078 4.103143 4.289106 2.396780 5.772890 4.052755 5.007282 6.763657 4.802243 6.870540 4.537324 5.170529 2.558174 7.996718 5.990800 6.324639 1.103085 7.207849 2.195558 4.711485 5.917344 6.356264 7.269142 5.862760 4.799427 8.627521 7.792756 8.682155 6.517556 6.146320 6.631405 7.735558 3.969898 5.417481 6.997196 1.808026 0.000000 4.318985 7.673185 2.745824 7.273124 3.834349 9.056946 4.070021 6.778295 4.641783 6.707799 6.102932 4.986742 6.469395 4.517992 8.245888 3.660659 6.753089 5.708758 8.892034 2.186136 7.765318 1.103307 6.880051 6.489372 6.769751 5.281612 5.975516 6.628380 5.545047 6.034687 6.614022 5.621498 9.894309 9.085264 8.405531 3.430391 7.752295 3.112692 2.545199 8.684091 8.129798 0.000000 4.911347 6.256634 2.764846 5.837342 3.292719 8.015296 2.895070 5.793552 4.235748 5.649170 5.441272 5.105796 5.225539 4.149716 7.222036 3.016993 5.573334 5.559040 7.938961 2.180215 6.297589 1.102180 5.362285 5.927409 6.231558 5.398983 6.083705 5.561581 4.189548 5.822190 6.355009 5.817149 8.987108 7.986272 7.617990 4.150730 6.238659 2.536298 3.113685 7.131216 6.816977 1.790262 0.000000 5.703041 7.881884 3.443463 7.049520 4.943110 9.334814 4.125474 6.726458 5.533430 7.093850 6.780482 6.078696 6.869219 5.676059 8.671047 4.189973 6.771981 7.047497 9.520055 2.164653 7.210838 1.105780 6.059788 7.056393 7.632131 6.145545 7.142148 7.278767 5.847305 7.392348 7.853360 7.121023 10.532757 9.639270 9.220919 4.771705 7.745325 2.539530 2.561976 8.089496 7.601821 1.790522 1.791680 0.000000 6.925523 5.014621 4.559377 2.753169 5.790098 5.624213 2.749606 2.993183 5.021434 4.332104 4.973317 6.107444 4.619309 5.934197 5.519015 3.852426 3.058082 7.338978 6.840624 4.284881 2.177072 4.952624 1.102059 4.930248 6.049274 5.811314 6.914368 5.643228 4.040566 7.894666 7.493270 7.929401 7.656520 6.916818 7.160336 6.448551 4.313735 3.287370 5.053277 3.110253 2.535797 5.972834 4.585817 5.190880 0.000000 8.028135 4.461850 5.742771 2.740131 6.111564 5.989868 3.621939 4.149013 5.903671 4.740598 5.761206 7.234222 4.524873 6.465910 5.799043 4.864646 3.701554 7.821628 6.935341 5.461883 2.184862 5.706463 1.103551 5.975731 6.730237 7.145270 7.963163 5.562111 3.930269 8.163690 7.989679 8.575687 7.790160 6.725281 7.354614 7.591744 3.657191 4.572943 6.375460 2.542137 3.112436 6.714027 5.051160 5.879228 1.789169 0.000000 8.711996 5.796836 6.339284 3.440236 7.417725 6.379939 4.498214 4.187104 6.735888 5.595976 6.491101 7.843169 5.810566 7.607102 6.505220 5.635516 4.213873 8.974473 7.840092 5.932056 2.166440 6.488258 1.105950 6.400873 7.521958 7.501593 8.596244 6.895406 5.344540 9.470804 9.061537 9.634286 8.560115 7.790471 8.347295 8.239930 4.906800 4.879079 6.633470 2.561709 2.541892 7.555832 6.089115 6.533971 1.795133 1.792251 0.000000 0.3259380 0.2200598 0.1655928 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= 270 270 271 271 271 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15551 LenP2D= 48511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.68D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 267 268 270 270 270 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1185.70772394328 -1185.88639728820 -0.178673344922 -1186.05613384537 -0.169736557171 -1185.05861625924 0.997517586133 -1186.20157883470 -1.142962575455 -1186.27417524591 -0.072596411212 -1186.28822471364 -0.014049467734 -1186.28887839801 -0.000653684368 -1186.28890523287 -0.000026834861 -1186.28891435695 -0.000009124082 -1186.28905029930 -0.000135942350 -1186.28905033545 -0.000000036150 -1186.28905081937 -0.000000483911 -1186.28905118548 -0.000000366110 -1186.28905119372 -0.000000008247 -1186.28905119409 -0.000000000371 -1186.28905119424 -0.000000000145 -1186.28905119427 -0.000000000036 -1186.28905119 18 1.182273414798e+03 -7.387196639093e+03 2.714282927101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06907806e+00 6.99300571e-01 5.83908929e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032380591 -0.007180771 0.001001488 -0.022821100 0.001115063 0.025717989 0.011608204 -0.003891140 -0.009547953 -0.008777642 -0.005907780 0.013285519 0.020662005 0.019236878 0.070967475 -0.043810635 0.027468637 -0.057317526 -0.033047666 0.031528110 0.041723967 0.020182992 0.034786447 -0.051524150 -0.003841226 0.002442125 -0.009790016 0.007394521 0.002719057 0.002154907 -0.010161105 -0.002818206 -0.017474118 -0.004713260 -0.001333025 -0.003081382 0.008380217 0.000342538 0.004554022 -0.012334820 -0.011339278 -0.058242659 0.038040897 -0.018144371 0.047109964 0.023826403 -0.031017770 -0.033945033 -0.013750731 -0.036015494 0.030904398 0.008836524 -0.020716046 -0.002595576 -0.014328793 -0.015785275 0.013088794 0.002562178 0.006726882 -0.008410976 -0.011260611 0.003408139 -0.001128722 0.001970082 -0.000570610 0.012622821 0.012511158 0.004153665 0.001621611 0.001976132 -0.003858331 0.007091765 0.001225845 0.002668850 0.001312808 -0.007078489 -0.000758650 -0.000560236 -0.006119139 0.003470426 0.001787376 0.002112918 0.002293426 -0.003938162 -0.001310209 -0.007139386 -0.005285536 -0.001231278 0.002315105 0.003091209 -0.004742432 -0.000250593 -0.004205940 -0.002384418 0.003279913 -0.000036684 -0.000322543 0.001112732 -0.005085130 0.004463489 0.001802196 -0.004257543 0.007446949 -0.002965280 -0.000215613 -0.006825128 -0.001665175 -0.001963848 0.003490194 -0.004138858 -0.005265497 0.002271919 0.001006164 0.000463664 0.000329927 0.006272465 0.004495244 0.000821363 0.007437934 -0.001293477 -0.000074757 0.000821860 0.002003908 0.003558277 -0.002258077 -0.002911156 -0.002068154 0.000627602 -0.000387297 0.002118103 0.005369815 -0.000077774 -0.002455665 0.000930294 -0.001437145 -0.002303886 -0.001905544 0.004889234 -0.002407206 0.006323339 0.000090985 0.070967475 0.016599088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1186.32051400748 -1186.32054405380 -0.000030046319 -1186.32054261501 0.000001438788 -1186.32054448755 -0.000001872543 -1186.32054454866 -0.000000061106 -1186.32054457440 -0.000000025738 -1186.32054457502 -0.000000000618 -1186.32054457522 -0.000000000207 -1186.32054457523 -0.000000000007 -1186.32054458 9 1.180839849001e+03 -7.283927314107e+03 2.663473909094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829595 -18.813372 -18.783475 -18.777602 -18.768234 -18.765743 -18.764061 -18.750417 -10.051716 -10.035349 -10.016037 -10.006095 -9.972999 -9.968185 -9.961977 -9.959511 -9.949040 -9.948479 -9.938168 -9.913885 -9.904510 -9.902455 -9.893252 -1.030299 -1.012466 -0.976238 -0.966700 -0.954516 -0.937839 -0.937093 -0.920792 -0.782278 -0.741653 -0.713021 -0.701464 -0.686495 -0.673651 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1.790601 1.833543 22.362930 22.426170 22.479910 22.490470 22.503730 22.511510 22.558759 22.594080 22.600209 22.603781 22.615704 22.626794 22.639851 22.692309 22.713853 41.494969 41.508500 41.520190 41.527750 41.538581 41.554751 41.573381 41.586604 29.115703 29.115658 29.115622 29.116250 29.116454 29.118047 29.116277 29.118141 15.955963 15.956173 15.956441 15.956229 15.959597 15.958695 15.955817 15.959552 15.955569 15.958048 15.956459 15.954214 15.954262 15.956687 15.956680 2.476497 2.477417 2.637699 2.646557 2.769596 2.627398 2.723901 2.564559 1.530022 1.643765 1.539505 1.532833 1.474147 1.484371 1.566241 1.655497 1.615577 1.570603 1.547055 1.500040 1.573869 1.667388 1.613027 1.577266 1.561265 1.516561 1.629753 1.584896 1.341546 1.431603 1.393882 1.570171 1.585536 1.451277 1.729795 1.343887 1.535852 1.490275 1.483574 1.543097 1.610272 1.476382 1.526818 1.449881 1.317812 1.381629 1.515269 1.406332 1.508589 1.631187 1.705274 1.626478 1.546864 1.741491 1.829775 1.528747 2.233256 2.302829 2.244533 2.357759 2.406151 2.401299 2.297559 2.307816 2.290384 2.285202 2.068032 2.127968 2.296039 2.355715 2.102399 1.967168 1.352267 1.889592 1.456788 1.748135 1.170162 1.463789 1.216587 1.240948 1.434241 1.308685 1.483999 1.381484 1.628601 1.576755 1.338999 1.506238 1.365674 1.326146 1.279642 1.338862 1.440226 1.532869 1.231145 1.486393 1.166273 1.327157 1.289582 1.315768 1.635559 1.399056 1.388999 1.504486 1.628796 1.515364 1.653137 2.061482 1.930921 1.969204 1.481042 1.573815 1.495754 1.483346 1.912838 1.416386 1.570076 1.977020 1.791460 1.734967 1.721477 1.597885 1.571554 1.585785 1.584820 1.812004 1.954272 1.561361 1.903017 1.881935 1.822974 2.169293 1.987261 1.873056 2.215587 2.046255 2.563306 2.684161 1.976481 2.230546 2.166778 2.279074 2.226830 2.368843 1.725432 2.531608 2.208791 2.824022 2.151002 2.625927 2.380588 2.061994 2.460397 2.200148 2.479629 2.341557 2.162788 2.097895 2.109462 2.267616 2.309758 2.255228 2.311400 2.526642 2.560422 2.539148 2.485838 2.540300 2.660726 2.597156 2.646512 2.678534 2.767457 2.806289 2.852363 2.918221 2.904823 2.906106 2.943340 2.797255 2.879221 2.882133 2.756029 2.766102 2.992854 2.815873 2.872431 2.766459 2.925599 2.949821 2.823500 2.815785 2.894186 2.864210 2.840301 2.715510 2.764013 2.785809 2.725328 2.667934 2.718536 2.760865 2.741846 2.725396 2.818359 2.781379 2.791148 2.802156 2.757630 2.748189 2.792637 2.809318 2.838910 2.691323 2.798548 2.975010 3.015607 3.091530 2.954453 3.290295 3.131409 3.161843 3.294270 3.470773 4.945463 5.005377 5.046500 5.215460 5.159957 5.106751 5.383554 5.387262 57.405164 57.405167 57.405499 57.404105 57.405574 57.405174 57.397874 57.396574 57.384918 57.384122 57.380673 57.391457 57.401142 57.394211 57.397185 105.849149 105.848627 105.845364 105.845113 105.843511 105.843537 105.839097 105.837044 1.180839849001D+03 PT13608.800S Mon Feb 5 04:59:24 2018 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 O O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.440153 -0.455502 -0.316468 -0.309558 -0.162942 -0.154337 -0.208807 -0.196699 0.122076 0.150889 -0.645067 -0.430028 -0.471389 0.211348 0.184352 0.262376 0.243643 -0.824513 -0.812038 -0.263467 -0.266099 -0.673426 -0.687859 0.282069 0.226916 0.234728 0.224280 0.212436 0.280980 0.257599 0.235204 0.300590 0.251048 0.307461 0.227480 0.374632 0.372875 0.238571 0.220753 0.222497 0.241360 0.227475 0.262447 0.226094 0.276853 0.221633 0.217687 0.00000 -18.76574 -18.76406 -18.75042 -10.05172 -10.03535 -10.01604 -10.00609 -9.97300 -9.96819 -9.96198 -9.95951 -9.94904 -9.94848 -9.93817 -9.91389 -9.90451 -9.90246 -9.89325 -1.03030 -1.01247 -0.97624 -0.96670 -0.95452 -0.93784 -0.93709 -0.92079 -0.78228 -0.74165 -0.71302 -0.70146 -0.68649 -0.67365 -0.63077 -0.61971 -0.60714 -0.59386 -0.57009 -0.53452 -0.52049 -0.50138 -0.49435 -0.47279 -0.45855 -0.45447 -0.44619 -0.44114 -0.43363 -0.43116 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13233 0.85949 0.94389 0.90715 0.97657 1.15778 1.31164 0.26358 0.37127 0.51331 1.13233 0.85949 0.94296 0.91152 1.09268 1.12245 1.22901 0.35514 0.33255 0.47336 1.13238 0.85931 0.94387 0.91072 1.09199 1.10497 1.22296 0.28844 0.32538 0.44242 1.13237 0.85933 0.94328 0.90777 1.21521 1.05611 1.15243 0.42212 0.27746 0.35457 1.13255 0.85910 0.97721 0.87419 0.98075 1.32184 1.06260 0.32835 0.41083 0.24809 1.13256 0.85910 0.98033 0.86202 1.11765 1.27249 0.97351 0.29048 0.37809 0.31085 1.13251 0.85912 0.97207 0.87643 1.17441 1.17630 1.03409 0.35843 0.34072 0.30657 1.13252 0.85913 0.97472 0.85972 1.07297 1.21715 1.09227 0.38407 0.35444 0.28522 1.17436 0.81373 0.72081 0.60497 0.87502 0.83654 0.87833 0.02528 0.02840 -0.04496 1.17435 0.81370 0.71930 0.62620 0.86550 0.84192 0.88416 0.01961 0.01271 -0.05645 1.17428 0.81406 0.71204 0.74094 0.81869 0.93560 0.90255 0.05421 0.22255 0.20525 1.17442 0.81411 0.73764 0.66732 0.72652 0.97606 0.87712 0.06798 0.23850 0.12846 1.17438 0.81410 0.73499 0.70006 0.81362 0.97338 0.80501 0.09457 0.23028 0.10280 1.17473 0.81374 0.79728 0.36210 0.68550 0.91658 0.81480 0.13362 0.04641 0.05208 1.17474 0.81368 0.79652 0.36254 0.82438 0.89674 0.69036 0.06967 0.04767 0.13704 1.17465 0.81376 0.80391 0.27296 0.77375 0.87733 0.77121 0.04227 0.08056 0.11424 1.17466 0.81375 0.80455 0.24719 0.72601 0.89889 0.79080 0.13476 0.04853 0.07058 1.17417 0.81426 0.72549 0.72458 0.93290 0.86285 0.95001 0.21620 0.14568 0.24282 1.17418 0.81425 0.72584 0.72033 0.93196 0.86092 0.94994 0.22059 0.14646 0.23501 1.17446 0.81415 0.75238 0.61025 0.93005 0.72527 0.91125 0.13174 0.09682 0.11278 1.17446 0.81416 0.75158 0.60924 0.92187 0.65796 0.98924 0.12658 0.04602 0.16636 1.17422 0.81440 0.72768 0.67698 0.91782 0.92867 0.87546 0.19678 0.20163 0.13917 1.17422 0.81439 0.72767 0.67695 0.89317 0.90027 0.92668 0.15900 0.16994 0.21581 0.50479 0.21458 0.51448 0.27312 0.51176 0.25962 0.51731 0.26110 0.51922 0.27011 0.51073 0.21606 0.50420 0.23563 0.50907 0.26646 0.49649 0.21067 0.50508 0.24050 0.49549 0.20931 0.50917 0.27258 0.47299 0.15376 0.47160 0.15740 0.51028 0.24873 0.51563 0.25946 0.51600 0.26146 0.50960 0.24470 0.50846 0.26428 0.50676 0.23055 0.50634 0.27647 0.50754 0.23463 0.50879 0.26617 0.50690 0.28138 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 O O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.437003 -0.451497 -0.322446 -0.320652 -0.195505 -0.177069 -0.230635 -0.232214 0.087513 0.098989 -0.580179 -0.408126 -0.443179 0.203153 0.186672 0.275346 0.290266 -0.788976 -0.779479 -0.259154 -0.257465 -0.652808 -0.658112 0.280630 0.212396 0.228619 0.221592 0.210664 0.273214 0.260173 0.224470 0.292834 0.254423 0.295196 0.218250 0.373253 0.370998 0.240991 0.224909 0.222534 0.245702 0.227256 0.262691 0.217184 0.257826 0.225040 0.211715 0.00000 9.63134721e-01 5.20783038e-01 -1.04834933e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4480 1.3237 -0.2665 2.7957 -145.4322 -116.2343 -149.2315 6.9420 -5.3774 8.7304 -8.4662 20.7317 -12.2655 6.9420 -5.3774 8.7304 95.6596 34.0395 47.5843 -2.6505 84.8317 56.6495 13.9801 29.5856 23.6297 -29.0344 -4827.2896 -2878.0356 -1365.9184 74.2719 167.2349 -32.8457 -216.6632 285.9738 -229.1653 -1154.9316 -1137.8837 -762.5437 -84.1506 81.4425 12.4081 0 -1186.3205446 6.745E-9 3.914E-5 -6.2944009,15.4135012,-9.1191003,5.1612325,-3.9979762,6.4908565 C01 [X(C15H24O8)] 0.9631347 0.520783 -0.1048349 @ 0.000017040 -0.000041947 -0.000034344 -0.000057608 0.000116095 -0.000022143 0.000036939 0.000010066 0.000096270 0.000027948 -0.000048230 0.000039916 0.000014216 0.000014209 0.000019780 0.000013657 0.000008051 0.000047947 0.000026741 -0.000024563 0.000108831 -0.000015342 0.000029142 -0.000031237 0.000048714 -0.000125523 0.000052901 -0.000035019 -0.000042136 -0.000065200 0.000073950 0.000024270 0.000053735 0.000001292 0.000025814 0.000003349 0.000001966 -0.000034197 -0.000000401 0.000017665 -0.000040675 -0.000034932 0.000047578 -0.000015540 -0.000105527 -0.000134126 0.000135250 -0.000218577 -0.000038665 0.000040942 0.000004637 0.000020526 0.000009705 -0.000008616 -0.000013229 0.000017788 0.000057624 0.000009962 0.000024960 0.000001160 -0.000003908 -0.000029041 -0.000006997 0.000005794 -0.000001946 0.000001290 -0.000003944 0.000019659 -0.000002311 -0.000006661 -0.000008122 -0.000009492 0.000028884 -0.000013702 -0.000031395 0.000020704 0.000007901 -0.000000827 -0.000005440 -0.000002445 -0.000004009 -0.000011539 -0.000010603 -0.000000134 -0.000032304 -0.000017154 0.000003812 -0.000006438 -0.000015962 0.000012791 -0.000022674 0.000015218 0.000002640 -0.000024137 0.000004011 0.000010858 -0.000006676 0.000003456 -0.000008718 -0.000006812 0.000002117 -0.000011346 -0.000014782 0.000019870 -0.000006596 -0.000003155 0.000008783 0.000018713 -0.000001677 -0.000034655 0.000009415 0.000004073 -0.000013914 0.000000586 0.000006042 -0.000001940 0.000012196 0.000001165 -0.000013279 -0.000010856 -0.000000622 0.000007452 -0.000004853 -0.000000973 -0.000012681 0.000017850 -0.000001450 -0.000003653 0.000016146 0.000002720 -0.000008247 0.000015454 -0.000003027 -0.000000885 -0.000001529 -0.000006117 0.000002869 0.000004582 0.000028747 0.000013416 0.000007559 308.1556999999998 AuxInfo=1/0/N:22,23,18,19,20,21,11,12,13,14,15,16,17,9,10,1,2,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:47OOOOO1O1O1O1CCCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;s1s9;s2s10;s5s9;s6s10;s3s7s9;s4s8s10;s14;s15;s3;s4;s20;s21;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s1;s2;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000239290 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H24O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.1556999999998 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,11,12,13,14,15,16,17,9,10,1,2,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:47OOOOO1O1O1O1CCCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;s1s9;s2s10;s5s9;s6s10;s3s7s9;s4s8s10;s14;s15;s3;s4;s20;s21;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s1;s2;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25119.inp" -scrdir="/scratch/" chk=000239290-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 000239290 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000259 0.000076 0.075380 0.025238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.148816e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2253.2930108782 278 648 278 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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 0 308.1556999999998 AuxInfo=1/0/N:22,23,18,19,20,21,11,12,13,14,15,16,17,9,10,1,2,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:47OOOOO1O1O1O1CCCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;s1s9;s2s10;s5s9;s6s10;s3s7s9;s4s8s10;s14;s15;s3;s4;s20;s21;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s1;s2;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.128515 0.000000 2.722287 6.244028 0.000000 6.996209 2.727143 5.440637 0.000000 3.554886 4.694367 3.245930 5.454153 0.000000 7.079212 3.656753 6.696963 3.253741 6.439879 0.000000 4.408511 4.256712 2.318919 3.259819 3.156948 5.215490 0.000000 5.699173 4.397022 4.357029 2.327610 5.456345 3.185150 2.947259 0.000000 2.535476 4.663683 2.429029 4.547433 2.460318 4.859834 2.493145 3.632624 0.000000 5.231435 2.502879 4.581272 2.430804 4.032845 2.469350 3.021589 2.486832 2.745522 0.000000 3.818084 3.892838 3.745589 3.752284 3.571748 3.325670 3.038502 2.849019 1.571537 1.564632 0.000000 1.455816 6.130446 2.700285 5.850388 3.537421 5.669012 3.735318 4.436438 1.572914 3.993371 2.497445 0.000000 5.665547 1.464429 4.902826 2.770589 3.408412 3.604293 3.151718 3.723420 3.214676 1.558324 2.626818 4.702368 0.000000 2.842186 4.634802 3.185423 5.304425 1.257181 5.691358 3.251578 4.950946 1.569299 3.441947 2.620260 2.536700 3.222117 0.000000 6.290223 2.829726 6.035345 3.143215 5.334535 1.255107 4.583348 3.282681 3.994698 1.580046 2.507502 4.958402 2.545179 4.599407 0.000000 3.164343 4.868112 1.400032 4.176885 2.673021 5.438329 1.247025 3.342958 1.541245 3.219247 2.603206 2.569227 3.533392 2.487483 4.722367 0.000000 5.834796 3.151559 4.556462 1.398193 4.874867 2.703236 2.714813 1.246785 3.445494 1.546001 2.527596 4.594344 2.583767 4.464135 2.500966 3.291774 0.000000 3.200026 5.280977 4.485003 6.366717 2.424109 6.071333 4.716695 5.984002 2.645916 4.191136 3.257573 3.021473 4.002248 1.518929 4.931157 3.905657 5.475121 0.000000 6.686334 3.101685 6.877136 4.408303 5.522428 2.426807 5.590738 4.754105 4.592346 2.653333 3.264406 5.483561 2.976970 4.760934 1.520720 5.591440 3.909230 4.664949 0.000000 4.067103 6.953368 1.503466 5.869010 4.161098 7.680110 2.757525 4.990336 3.826213 5.580511 5.023504 4.189025 5.762687 4.440666 7.101559 2.472308 5.246387 5.822128 8.050581 0.000000 7.930294 4.087417 6.036931 1.499780 6.592194 4.273167 3.930120 2.772553 5.638256 3.829026 4.972776 6.825378 4.226143 6.530759 4.465721 4.970929 2.468207 7.703362 5.807375 6.156922 0.000000 4.677261 7.132160 2.487515 6.468944 3.910831 8.514938 3.352284 6.062542 4.484965 6.216266 5.797731 5.042712 6.013249 4.589048 7.787328 3.228047 6.056473 5.951690 8.571525 1.529565 6.828862 0.000000 7.828828 4.777962 5.555468 2.483171 6.384382 5.570298 3.539246 3.424801 5.742928 4.560133 5.489652 6.937267 4.715331 6.557029 5.556442 4.711485 3.260600 7.905817 6.851062 5.324269 1.529926 5.856896 0.000000 4.002619 4.650688 3.881875 3.921628 4.485868 3.224857 3.378286 2.374784 2.169053 2.152439 1.107185 2.562063 3.522553 3.528096 2.808016 2.931062 2.540720 4.141818 3.809802 5.111869 4.919862 6.130419 5.503247 0.000000 3.958242 4.192824 4.535519 4.575796 3.859670 3.456809 4.053498 3.813306 2.155951 2.179913 1.105465 2.710938 3.021642 2.738543 2.533517 3.508079 3.431867 2.812842 2.787764 5.911167 5.884268 6.600068 6.507521 1.774396 0.000000 2.134145 6.535782 2.726068 5.789761 4.397045 5.620676 3.803087 4.016613 2.191415 4.207616 2.786663 1.109335 5.169819 3.491040 5.133186 2.738860 4.471238 4.101153 5.892715 4.072896 6.577372 5.204660 6.692547 2.401068 3.204778 0.000000 2.044675 6.288021 3.792985 6.278636 4.047966 5.521270 4.591981 4.902351 2.197772 4.154551 2.601192 1.102852 4.919006 2.868856 4.802219 3.509619 4.987726 2.801872 5.099290 5.287622 7.364352 6.087005 7.661895 2.676205 2.359276 1.794079 0.000000 5.474128 2.048590 5.198909 3.854776 3.107909 4.080318 3.830776 4.581798 3.251615 2.195754 2.789657 4.626014 1.102933 2.829543 2.865205 3.922553 3.528187 3.253075 2.749571 6.204101 5.323401 6.345960 5.795384 3.833847 2.805448 5.289776 4.671671 0.000000 5.414606 2.131499 4.253073 2.856212 2.838036 4.469156 2.397500 3.799242 3.060302 2.192597 2.978042 4.631788 1.103982 2.999441 3.506500 2.951889 2.773734 4.103112 4.062399 4.928293 4.123028 5.036127 4.242989 3.841072 3.589466 5.091443 5.071977 1.794890 0.000000 4.110614 5.371136 5.229761 6.842557 2.562569 6.680958 5.302649 6.777518 3.553869 4.784352 4.121463 4.086161 4.253263 2.150983 5.471928 4.637211 6.123993 1.101105 4.999014 6.441664 8.217577 6.331553 8.383868 5.095033 3.668967 5.169569 3.897173 3.347603 4.327472 0.000000 3.696534 5.062409 5.040059 6.190337 3.276013 5.361968 5.044817 5.751495 2.845469 3.839496 2.910168 3.151167 3.878636 2.205973 4.257296 4.296327 5.237608 1.103281 3.841229 6.448871 7.579116 6.756763 7.991191 3.740974 2.141955 4.123558 2.621203 3.096573 4.262003 1.804614 0.000000 2.609506 6.336395 4.497312 7.201396 2.982458 6.841222 5.240331 6.538179 3.019764 5.026852 3.857533 2.837201 5.006670 2.132732 5.777629 4.241505 6.203206 1.107263 5.570870 5.858306 8.468489 6.025116 8.599326 4.553140 3.421725 3.934503 2.556001 4.330806 5.028709 1.794114 1.784202 0.000000 7.413845 4.042889 7.770251 5.158929 6.555770 2.561036 6.556624 5.361475 5.464878 3.563271 4.056315 6.170628 4.054275 5.716599 2.153182 6.521078 4.653781 5.475655 1.101038 8.978076 6.456277 9.580337 7.627991 4.397701 3.477955 6.501805 5.657227 3.842815 5.141022 5.830628 4.537047 6.295608 0.000000 7.319253 2.492740 7.301355 4.376419 5.613512 3.010779 5.794546 5.236560 5.115338 3.019067 3.936341 6.200199 2.811737 5.067998 2.133624 5.962365 4.208826 5.040185 1.106513 8.369505 5.785573 8.732685 6.796587 4.613293 3.594960 6.674648 5.913944 2.563583 3.899185 5.167026 4.355931 6.048756 1.800726 0.000000 5.952119 3.542225 6.482192 4.977625 4.901761 3.261439 5.500304 5.090027 4.091824 2.843445 2.982035 4.867686 3.042826 4.047921 2.203368 5.290052 4.305447 3.704042 1.104500 7.754712 6.429846 8.213528 7.309806 3.682546 2.231506 5.435934 4.381902 2.480256 4.028795 4.028198 2.816577 4.583957 1.805516 1.781998 0.000000 0.995069 7.228467 1.981465 6.886578 3.484411 7.399328 4.003567 5.623027 2.697086 5.410877 4.137641 1.980518 5.774645 3.072387 6.638561 2.798813 5.809247 3.789569 7.177591 3.172614 7.692115 3.784345 7.409514 4.298982 4.504577 2.376930 2.859703 5.718256 5.345701 4.609476 4.405531 3.330249 7.974682 7.738599 6.525542 0.000000 7.469589 0.996307 6.271674 1.956460 5.176499 3.592037 4.100852 3.977371 4.951296 2.645527 4.158349 6.421644 1.983779 5.158229 3.048801 4.907013 2.760669 5.980570 3.691518 6.830071 3.181979 7.087632 3.936591 4.743507 4.651840 6.678425 6.684004 2.860937 2.377284 6.166612 5.787659 6.989231 4.545309 3.198671 4.267216 7.477015 0.000000 4.823013 6.613896 2.119655 5.182418 4.628568 7.264300 2.414649 4.378628 4.083676 5.309806 5.001062 4.643924 5.562431 4.882046 6.812361 2.582621 4.695440 6.335541 7.905257 1.103179 5.267345 2.194443 4.346910 5.000493 6.002850 4.387273 5.719041 6.182793 4.731209 6.969541 6.845148 6.514510 8.815770 8.188574 7.760844 4.020493 6.341395 0.000000 4.176767 7.961178 2.061192 6.755637 5.012764 8.381887 3.735699 5.602986 4.474974 6.408102 5.688314 4.473628 6.733797 5.174875 7.871244 3.290349 6.037570 6.439932 8.842131 1.101588 6.958672 2.203850 6.131957 5.627170 6.531723 4.200886 5.565101 7.143699 5.958285 7.124759 7.057421 6.308764 9.717481 9.247894 8.512553 3.229150 7.832291 1.808242 0.000000 8.907246 4.179571 7.066584 2.062133 7.331350 4.560056 4.882230 3.732086 6.535679 4.455297 5.766789 7.781560 4.674140 7.310422 4.838566 5.950805 3.276727 8.414231 6.059557 7.175193 1.101863 7.742684 2.202435 5.778744 6.584849 7.585664 8.255148 5.747125 4.675009 8.844003 8.241665 9.251768 6.636036 5.886530 6.803458 8.701723 3.196705 6.285503 8.008832 0.000000 7.942504 4.805150 6.150615 2.115853 7.090078 4.103143 4.289107 2.396780 5.772889 4.052756 5.007282 6.763657 4.802243 6.870540 4.537325 5.170529 2.558174 7.996718 5.990800 6.324639 1.103086 7.207849 2.195558 4.711485 5.917343 6.356264 7.269142 5.862760 4.799427 8.627521 7.792756 8.682154 6.517556 6.146320 6.631404 7.735558 3.969898 5.417481 6.997196 1.808026 0.000000 4.318986 7.673185 2.745824 7.273124 3.834349 9.056946 4.070022 6.778295 4.641783 6.707800 6.102932 4.986742 6.469396 4.517993 8.245888 3.660659 6.753089 5.708758 8.892034 2.186136 7.765318 1.103307 6.880051 6.489372 6.769751 5.281612 5.975516 6.628381 5.545047 6.034688 6.614023 5.621499 9.894310 9.085265 8.405531 3.430391 7.752296 3.112692 2.545199 8.684091 8.129798 0.000000 4.911347 6.256634 2.764846 5.837342 3.292719 8.015296 2.895070 5.793552 4.235748 5.649170 5.441272 5.105796 5.225539 4.149716 7.222036 3.016993 5.573334 5.559040 7.938961 2.180215 6.297589 1.102180 5.362285 5.927409 6.231558 5.398983 6.083705 5.561582 4.189549 5.822190 6.355010 5.817149 8.987109 7.986272 7.617989 4.150730 6.238660 2.536298 3.113685 7.131216 6.816977 1.790262 0.000000 5.703041 7.881884 3.443463 7.049520 4.943110 9.334814 4.125474 6.726458 5.533430 7.093850 6.780482 6.078696 6.869219 5.676059 8.671047 4.189973 6.771980 7.047497 9.520055 2.164653 7.210837 1.105780 6.059788 7.056393 7.632131 6.145545 7.142148 7.278767 5.847305 7.392349 7.853361 7.121023 10.532756 9.639270 9.220919 4.771705 7.745326 2.539530 2.561976 8.089496 7.601821 1.790522 1.791680 0.000000 6.925523 5.014621 4.559376 2.753169 5.790098 5.624213 2.749606 2.993183 5.021433 4.332104 4.973316 6.107443 4.619309 5.934197 5.519015 3.852426 3.058082 7.338977 6.840625 4.284880 2.177072 4.952623 1.102060 4.930247 6.049274 5.811314 6.914368 5.643228 4.040566 7.894665 7.493270 7.929400 7.656520 6.916817 7.160336 6.448550 4.313736 3.287370 5.053276 3.110254 2.535798 5.972833 4.585817 5.190879 0.000000 8.028134 4.461850 5.742770 2.740131 6.111564 5.989867 3.621939 4.149012 5.903670 4.740597 5.761206 7.234221 4.524872 6.465909 5.799042 4.864646 3.701554 7.821627 6.935341 5.461882 2.184862 5.706462 1.103552 5.975730 6.730236 7.145269 7.963163 5.562111 3.930269 8.163690 7.989679 8.575686 7.790160 6.725280 7.354614 7.591744 3.657191 4.572942 6.375459 2.542137 3.112436 6.714027 5.051160 5.879228 1.789169 0.000000 8.711997 5.796835 6.339284 3.440236 7.417725 6.379939 4.498215 4.187103 6.735887 5.595976 6.491101 7.843168 5.810566 7.607102 6.505220 5.635516 4.213872 8.974472 7.840092 5.932056 2.166440 6.488258 1.105950 6.400872 7.521957 7.501593 8.596244 6.895406 5.344540 9.470804 9.061537 9.634286 8.560115 7.790471 8.347294 8.239931 4.906800 4.879079 6.633470 2.561709 2.541892 7.555833 6.089116 6.533971 1.795133 1.792251 0.000000 C15H24O8 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 0 308.1556999999998 AuxInfo=1/0/N:22,23,18,19,20,21,11,12,13,14,15,16,17,9,10,1,2,5,6,7,8,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:47OOOOO1O1O1O1CCCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;s1s9;s2s10;s5s9;s6s10;s3s7s9;s4s8s10;s14;s15;s3;s4;s20;s21;s11;s11;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s1;s2;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3259380 0.2200598 0.1655928 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= 17391 NPrTT= 88126 LenC2= 15551 LenP2D= 48511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.68D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 269 269 270 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1185.72870098950 -1185.88685378383 -0.158152794332 -1186.04562186516 -0.158768081328 -1185.01959454573 1.026027319433 -1186.24672547884 -1.227130933116 -1186.29809054932 -0.051365070473 -1186.31965988655 -0.021569337232 -1186.32066960804 -0.001009721497 -1186.32072673723 -0.000057129183 -1186.32074088952 -0.000014152293 -1186.32046106565 0.000279823875 -1186.32045900348 0.000002062170 -1186.32046202977 -0.000003026300 -1186.32046212353 -0.000000093753 -1186.32046214704 -0.000000023514 -1186.32046215052 -0.000000003477 -1186.32046215081 -0.000000000287 -1186.32046215084 -0.000000000029 -1186.32046215089 -0.000000000051 -1186.32046215 19 1.180840279673e+03 -7.283928166456e+03 2.663474413754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 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= 38781 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874824. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 2.15D+02 4.38D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.25D+02 2.65D+00. 141 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.87D-01 3.54D-02. 141 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 9.07D-05 4.91D-04. 88 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 7.79D-09 4.80D-06. 3 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 5.58D-13 5.46D-08. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 3.56D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 657 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.930 1.170 201.140 -0.043 0.804 157.117 320.354 -11.527 309.234 -6.418 6.495 311.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6164.300S Mon Feb 5 05:25:23 2018 -18.82958 -18.81336 -18.78345 -18.77759 -18.76823 -18.76573 -18.76405 -18.75043 -10.05170 -10.03534 -10.01604 -10.00608 -9.97300 -9.96818 -9.96198 -9.95951 -9.94904 -9.94848 -9.93817 -9.91388 -9.90450 -9.90245 -9.89326 -1.03029 -1.01246 -0.97624 -0.96669 -0.95451 -0.93783 -0.93709 -0.92080 -0.78228 -0.74165 -0.71302 -0.70147 -0.68649 -0.67364 -0.63077 -0.61970 -0.60714 -0.59386 -0.57008 -0.53452 -0.52049 -0.50138 -0.49434 -0.47278 -0.45855 -0.45447 -0.44619 -0.44114 -0.43363 -0.43116 -0.42448 -0.41599 -0.41120 -0.40615 -0.40249 -0.39891 -0.39228 -0.38610 -0.38370 -0.37979 -0.37552 -0.37241 -0.36689 -0.36165 -0.35882 -0.35390 -0.35170 -0.34850 -0.34049 -0.33658 -0.32874 -0.32555 -0.32172 -0.31733 -0.31494 -0.30580 -0.28573 -0.27792 -0.26945 -0.26113 -0.25234 -0.23752 -0.23414 -0.22105 -0.21819 -0.20865 -0.08875 -0.07423 -0.07062 -0.04767 0.02314 0.03638 0.03923 0.06039 0.06522 0.07312 0.08120 0.08926 0.09208 0.09593 0.10417 0.10470 0.11371 0.11572 0.12176 0.12743 0.13039 0.13348 0.13956 0.14688 0.14948 0.15255 0.15603 0.15705 0.15895 0.16187 0.16476 0.17040 0.17222 0.17719 0.17998 0.18343 0.18868 0.18995 0.19412 0.19856 0.20938 0.21433 0.22019 0.22651 0.23437 0.24270 0.24666 0.24859 0.25766 0.25874 0.26349 0.26813 0.27094 0.27903 0.28265 0.28938 0.29865 0.30496 0.30702 0.31120 0.31550 0.32423 0.32718 0.34655 0.34878 0.35193 0.36362 0.36993 0.38053 0.38280 0.38885 0.39959 0.41458 0.42138 0.42751 0.43313 0.43946 0.44554 0.45806 0.46332 0.47389 0.47641 0.48221 0.49342 0.50247 0.50755 0.51588 0.52888 0.54949 0.56684 0.57281 0.57940 0.59726 0.61910 0.63027 0.63656 0.65509 0.66859 0.68916 0.71126 0.71778 0.74419 0.76369 0.76989 0.78323 0.80197 0.82003 0.82884 0.83100 0.85711 0.86235 0.87276 0.87701 0.88223 0.89032 0.89473 0.91359 0.91973 0.93187 0.93542 0.94577 0.95027 0.96446 0.97533 0.98336 1.00240 1.00375 1.00796 1.02270 1.03306 1.04712 1.05542 1.06882 1.07188 1.08090 1.09037 1.09645 1.11181 1.12116 1.12765 1.13010 1.14529 1.15070 1.15636 1.17402 1.18908 1.20883 1.22686 1.24434 1.25833 1.27587 1.28662 1.30481 1.33384 1.36478 1.37305 1.41075 1.46253 1.68442 1.69346 1.72722 1.73998 1.74731 1.76166 1.79063 1.83357 22.36294 22.42618 22.47992 22.49047 22.50373 22.51152 22.55876 22.59408 22.60021 22.60379 22.61570 22.62679 22.63985 22.69231 22.71385 41.49498 41.50850 41.52019 41.52776 41.53859 41.55476 41.57339 41.58662 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 O O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.437014 -0.451462 -0.322507 -0.320734 -0.195517 -0.177040 -0.230730 -0.232232 0.087679 0.099252 -0.580285 -0.408186 -0.443393 0.202969 0.186657 0.275602 0.290253 -0.788783 -0.779503 -0.259217 -0.257512 -0.652732 -0.658143 0.280641 0.212412 0.228647 0.221569 0.210756 0.273216 0.260132 0.224436 0.292810 0.254417 0.295209 0.218248 0.373243 0.371010 0.240962 0.224937 0.222559 0.245702 0.227235 0.262670 0.217171 0.257809 0.225051 0.211740 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O O C C C C C C C C C C C C C C C -0.063771 -0.080452 -0.322507 -0.320734 -0.195517 -0.177040 -0.230730 -0.232232 0.087679 0.099252 -0.087232 0.042029 0.040579 0.202969 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