Gaussian 09 GINC-KIMIK2133 CBGUSER 000004356 EM64L-G09RevD.01 14-Apr-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 312.19229999999976 0 1 AuxInfo=1/0/N:14,15,24,21,22,19,20,8,12,18,9,17,11,10,23,13,16,7,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,17.3,21.1,22.1,24.1/rA:48O1OO1OO1NNCCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s7;s11;s1s6s11;s9;s9;s2s3s10;s12;s7;s17;s17;s19;s20;s4s5s18;s21s22;s8;s8;s9;s10;s11;s6;s12;s12;s14;s14;s14;s15;s15;s15;s7;s18;s18;s19;s20;s21;s22;s2;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13982.inp" -scrdir="/scratch/" chk=000004356.chk nprocshared=8 mem=31GB #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 000004356 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 16 14 14 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 18 18 18 19 19 20 20 21 21 22 22 24 13 16 46 16 23 48 23 10 13 30 11 18 39 9 10 25 26 14 15 27 16 28 12 13 29 17 31 32 33 34 35 36 37 38 19 20 23 40 41 21 42 22 43 24 44 24 45 47 1.2301 1.3544 0.981 1.2263 1.3572 0.981 1.2245 1.4399 1.389 1.0156 1.4634 1.4541 1.0205 1.5457 1.5362 1.0981 1.099 1.527 1.5334 1.0944 1.5205 1.0989 1.5357 1.5256 1.0977 1.5107 1.099 1.0987 1.0955 1.094 1.095 1.0962 1.0922 1.095 1.395 1.395 1.5037 1.0955 1.0948 1.3949 1.0868 1.3949 1.0863 1.3947 1.086 1.3949 1.0859 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 23 10 10 13 11 11 18 9 9 9 10 10 25 8 8 8 14 14 15 6 6 6 8 8 16 7 7 7 12 12 13 11 11 11 17 17 31 1 1 6 9 9 9 33 33 34 9 9 9 36 36 37 2 2 3 12 12 19 7 7 7 23 23 40 17 17 21 17 17 22 19 19 24 20 20 24 4 4 5 21 21 22 2 4 6 6 6 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 46 48 13 30 30 18 39 39 10 25 26 25 26 26 14 15 27 15 27 27 8 16 28 16 28 28 12 13 29 13 29 29 17 31 32 31 32 32 6 11 11 33 34 35 34 35 35 36 37 38 37 38 38 3 10 10 19 20 20 23 40 41 40 41 41 21 42 42 22 43 43 24 44 44 24 45 45 5 18 18 22 47 47 111.9558 111.9031 122.2373 118.0557 119.7041 110.7118 109.2868 108.64 117.6805 109.0292 106.8008 109.4862 107.5036 105.6504 113.8399 109.2189 109.0025 109.4108 107.5348 107.6458 112.2674 113.1628 106.5404 112.9335 107.3532 103.8294 109.8773 106.7679 110.5758 110.7444 107.944 110.9471 112.8277 110.7297 110.0819 108.7202 108.7554 105.4384 124.5365 122.75 112.7035 111.0255 110.8962 111.0423 107.5976 108.0494 108.0904 110.4515 111.6187 111.7597 106.0895 107.5314 109.1513 122.2735 114.5217 123.1516 119.9973 120.0101 119.9925 108.6614 110.9952 111.5069 108.0859 107.3593 110.0907 120.0056 120.6699 119.3243 119.9956 120.9685 119.0329 119.9955 120.007 119.9975 120.0001 119.9894 120.0086 123.2128 112.9484 123.81 120.0107 120.0119 119.9775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 46 46 48 48 13 13 13 30 30 30 10 10 30 30 18 18 18 39 39 39 11 11 11 39 39 39 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 8 8 8 15 15 15 27 27 27 8 8 8 14 14 14 27 27 27 6 6 8 8 28 28 7 7 7 13 13 13 29 29 29 7 7 12 12 29 29 11 11 31 31 32 32 12 12 20 20 12 12 19 19 7 7 40 40 41 41 17 17 42 42 17 17 43 43 19 19 44 44 20 20 45 45 2 2 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 16 16 23 23 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 3 10 5 18 8 16 28 8 16 28 1 11 1 11 12 13 29 12 13 29 23 40 41 23 40 41 14 15 27 14 15 27 14 15 27 6 16 28 6 16 28 6 16 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 3 2 3 2 3 17 31 32 17 31 32 17 31 32 1 6 1 6 1 6 19 20 19 20 19 20 21 42 21 42 22 43 22 43 4 5 4 5 4 5 24 44 24 44 24 45 24 45 22 47 22 47 21 47 21 47 1.102 178.5259 0.708 178.822 86.7381 -143.978 -30.5079 -92.6522 36.6316 150.1017 -0.0002 178.8729 179.3804 -1.7465 -160.2906 79.557 -41.2356 -40.6648 -160.8172 78.3902 -179.9419 61.3348 -61.8056 60.0445 -58.6788 178.1808 -177.39 60.0061 -57.3537 57.2021 -65.4017 177.2385 -56.515 -179.1188 63.5214 48.494 -80.9088 165.254 173.6763 44.2734 -69.5637 -72.0156 158.5815 44.7444 -64.7212 54.8462 175.0452 57.7773 177.3447 -62.4564 174.4182 -66.0144 54.1845 171.0843 -71.1438 51.4139 45.8676 163.6395 -73.8029 -70.7031 47.0688 169.6265 -4.1694 173.229 124.7735 -57.8281 -119.2704 58.1281 179.5108 -58.3734 57.8209 -62.7804 59.3354 175.5296 58.8536 -179.0305 -62.8363 62.528 -116.3683 -57.0657 124.0381 -176.9168 4.187 -89.9695 89.9954 146.7913 -33.2438 32.467 -147.5681 179.9851 0.13 0.0202 -179.8349 -179.9775 0.6536 -0.0126 -179.3815 -178.2594 -0.1584 -57.7205 120.3804 61.0103 -120.8888 -0.0185 -179.9523 179.8386 -0.0952 0.0033 -179.496 179.3844 -0.1149 0.0091 179.9843 179.9429 -0.0819 -0.0015 -179.9767 179.4976 -0.4775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 260 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 16102 LenP2D= 49970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.75D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00072 0.00260 0.00283 0.00350 0.00377 0.00391 0.00469 0.00516 0.00611 0.00624 0.00708 0.01191 0.01496 0.01577 0.02095 0.02149 0.02156 0.02157 0.02158 0.02158 0.02162 0.02172 0.02218 0.02291 0.02297 0.03334 0.03449 0.03787 0.03987 0.04204 0.04265 0.04403 0.04681 0.04965 0.05021 0.05160 0.05341 0.05401 0.05457 0.05533 0.05570 0.05583 0.05649 0.05834 0.06411 0.06558 0.06939 0.08945 0.09290 0.09741 0.12583 0.12816 0.13028 0.13581 0.15397 0.15656 0.15938 0.15990 0.15996 0.15999 0.16000 0.16002 0.16004 0.16009 0.16021 0.16028 0.16049 0.16253 0.16934 0.17215 0.17416 0.18452 0.19043 0.20748 0.21688 0.21706 0.21971 0.22013 0.22103 0.22871 0.23530 0.24663 0.24969 0.25025 0.25159 0.25356 0.25988 0.26518 0.27466 0.28904 0.29197 0.29459 0.29728 0.30347 0.31041 0.31769 0.32044 0.33576 0.33764 0.33789 0.33816 0.33878 0.33921 0.33968 0.34062 0.34137 0.34200 0.34239 0.34256 0.34391 0.34420 0.35023 0.35181 0.35208 0.35263 0.35275 0.35297 0.35510 0.36500 0.37977 0.40990 0.41520 0.42222 0.42565 0.44421 0.45248 0.46415 0.46489 0.46520 0.47592 0.48862 0.51056 0.51370 0.53201 0.86766 0.90127 0.92607 RFO step: Lambda=-6.38561889D-09. 1 2 3 0.00302957 0.00000306 0.00000000 0.00000132 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.39684 2.66307 1.88043 2.35629 2.63793 1.88119 2.36307 2.77354 2.61045 1.93071 2.75857 2.74650 1.93560 2.92775 2.95740 2.09327 2.08983 2.92582 2.92545 2.09609 2.87941 2.09855 2.93733 2.93912 2.12400 2.87402 2.08659 2.09469 2.09261 2.08940 2.08928 2.08981 2.08948 2.09155 2.68265 2.68097 2.86901 2.11836 2.09498 2.67037 2.07476 2.67120 2.07172 2.67348 2.07135 2.67245 2.07148 2.07086 1.90484 1.91176 2.11359 2.06691 2.09984 2.06832 2.03777 2.00176 2.03809 1.92082 1.89820 1.87403 1.84886 1.87679 1.90012 1.98095 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-0.00023 0.00005 -0.00013 -0.00021 -0.00026 -0.00021 -0.00026 -0.00030 -0.00025 -0.00032 -0.00032 -0.00039 -0.00029 -0.00028 -0.00036 -0.00003 -0.00009 0.00000 0.00004 -0.00002 0.00007 -0.00003 -0.00009 0.00000 -0.00048 -0.00030 -0.00014 -0.00050 -0.00031 -0.00016 -0.00047 -0.00029 -0.00013 -0.00021 -0.00028 -0.00024 -0.00021 -0.00028 -0.00024 -0.00022 -0.00029 -0.00024 0.00062 0.00061 0.00055 0.00058 0.00056 0.00051 0.00055 0.00053 0.00048 0.00066 0.00053 0.00062 0.00050 0.00053 0.00041 -0.00038 -0.00031 -0.00034 -0.00045 -0.00038 -0.00041 -0.00039 -0.00032 -0.00034 -0.00008 0.00010 -0.00004 0.00014 -0.00011 0.00007 -0.00019 -0.00013 -0.00027 -0.00021 -0.00020 -0.00014 0.00008 0.00009 0.00002 0.00003 -0.00005 -0.00004 0.00001 0.00002 0.00007 0.00003 0.00005 0.00002 0.00010 0.00007 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00010 -0.00005 -0.00011 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00003 0.00011 0.00010 2.39681 2.66312 1.88042 2.35626 2.63798 1.88120 2.36305 2.77356 2.61045 1.93072 2.75861 2.74653 1.93561 2.92773 2.95737 2.09327 2.08981 2.92578 2.92544 2.09607 2.87947 2.09858 2.93728 2.93917 2.12400 2.87404 2.08660 2.09469 2.09261 2.08943 2.08929 2.08981 2.08948 2.09155 2.68266 2.68097 2.86904 2.11833 2.09498 2.67037 2.07477 2.67121 2.07172 2.67349 2.07135 2.67245 2.07148 2.07086 1.90485 1.91175 2.11364 2.06685 2.09984 2.06836 2.03775 2.00172 2.03800 1.92088 1.89821 1.87400 1.84890 1.87682 1.90015 1.98090 1.88465 1.92343 1.87888 1.89281 1.98871 1.95673 1.86537 1.95270 1.83727 1.85105 1.90589 1.91897 1.95409 1.91094 1.89352 1.87985 1.97427 1.86500 1.87816 1.93779 1.91979 1.88541 2.13314 2.14847 2.00149 1.93496 1.94158 1.93420 1.88486 1.88339 1.88265 1.92489 1.96208 1.93718 1.86966 1.88215 1.88475 2.12645 1.97124 2.18547 2.10636 2.10731 2.06942 1.92176 1.98096 1.96119 1.85984 1.88952 1.84499 2.11003 2.08449 2.08855 2.10664 2.07790 2.09864 2.09514 2.09351 2.09449 2.09876 2.09090 2.09351 2.14481 1.94210 2.19612 2.08637 2.09807 2.09873 -0.00202 3.13311 -0.00316 3.12085 1.41486 -2.62804 -0.60690 -1.80761 0.43268 2.45381 -0.03846 3.08974 -3.09766 0.03054 -3.06655 1.11967 -0.96924 -0.55813 -2.65509 1.53919 2.81572 0.73261 -1.35973 0.29472 -1.78839 2.40245 -3.03609 1.09802 -1.00092 1.10563 -1.04345 3.14079 -0.94623 -3.09531 1.08893 0.88487 -1.35748 2.92300 3.05043 0.80809 -1.19461 -1.23116 2.80969 0.80698 -1.11158 0.98616 3.08060 1.07154 -3.11391 -1.01947 3.13276 -1.05269 1.04175 3.05896 -1.13895 0.97416 0.92271 3.00799 -1.16209 -1.12991 0.95536 3.06847 -0.03832 3.09654 2.22083 -0.92749 -2.06812 1.06674 3.02285 -1.12267 0.89864 -1.15845 0.97922 3.00052 0.88871 3.02638 -1.23550 1.21551 -1.91256 -0.87839 2.27673 -2.93413 0.22099 -1.42332 1.70243 2.76329 -0.39416 0.67733 -2.48011 3.12611 -0.03191 0.00003 3.12520 -3.12787 0.00850 -0.00180 3.13458 2.95867 -0.20112 -1.16908 1.95431 0.80843 -2.35136 0.00097 3.13337 -3.12416 0.00825 0.00258 -3.13385 -3.13374 0.01302 -0.00021 3.13441 -3.13261 0.00201 -0.00155 -3.13616 3.13487 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.013888 0.003030 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.452021e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 18 18 18 19 19 20 20 21 21 22 22 24 13 16 46 16 23 48 23 10 13 30 11 18 39 9 10 25 26 14 15 27 16 28 12 13 29 17 31 32 33 34 35 36 37 38 19 20 23 40 41 21 42 22 43 24 44 24 45 47 1.2684 1.4092 0.9951 1.2469 1.3959 0.9955 1.2505 1.4677 1.3814 1.0217 1.4598 1.4534 1.0243 1.5493 1.565 1.1077 1.1059 1.5483 1.5481 1.1092 1.5237 1.1105 1.5544 1.5553 1.124 1.5209 1.1042 1.1085 1.1074 1.1057 1.1056 1.1059 1.1057 1.1068 1.4196 1.4187 1.5182 1.121 1.1086 1.4131 1.0979 1.4135 1.0963 1.4147 1.0961 1.4142 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 23 10 10 13 11 11 18 9 9 9 10 10 25 8 8 8 14 14 15 6 6 6 8 8 16 7 7 7 12 12 13 11 11 11 17 17 31 1 1 6 9 9 9 33 33 34 9 9 9 36 36 37 2 2 3 12 12 19 7 7 7 23 23 40 17 17 21 17 17 22 19 19 24 20 20 24 4 4 5 21 21 22 2 4 6 6 6 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 46 48 13 30 30 18 39 39 10 25 26 25 26 26 14 15 27 15 27 27 8 16 28 16 28 28 12 13 29 13 29 29 17 31 32 31 32 32 6 11 11 33 34 35 34 35 35 36 37 38 37 38 38 3 10 10 19 20 20 23 40 41 40 41 41 21 42 42 22 43 43 24 44 44 24 45 45 5 18 18 22 47 47 109.1394 109.5356 121.0998 118.4253 120.3118 118.5062 116.7556 114.6922 116.7737 110.0551 108.7587 107.3743 105.932 107.5323 108.8688 113.4999 107.9832 110.2015 107.6508 108.4524 113.938 112.1219 106.8649 111.8852 105.2678 106.0631 109.2016 109.9537 111.9601 109.4836 108.4901 107.7073 113.1137 106.8553 107.6111 111.0266 109.9993 108.0279 122.219 123.0972 114.6792 110.8637 111.2467 110.8194 107.997 107.9112 107.8656 110.2854 112.4238 110.9928 107.1231 107.8367 107.9874 121.8357 112.9474 125.2158 120.6859 120.7385 118.5696 110.1103 113.5009 112.3677 106.5602 108.2637 105.7069 120.8954 119.4323 119.6656 120.7013 119.0531 120.2449 120.0429 119.9496 120.0054 120.2502 119.7998 119.9493 122.8882 111.2774 125.8259 119.5404 120.2105 120.248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 46 46 48 48 13 13 13 30 30 30 10 10 30 30 18 18 18 39 39 39 11 11 11 39 39 39 10 10 10 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 8 8 8 15 15 15 27 27 27 8 8 8 14 14 14 27 27 27 6 6 8 8 28 28 7 7 7 13 13 13 29 29 29 7 7 12 12 29 29 11 11 31 31 32 32 12 12 20 20 12 12 19 19 7 7 40 40 41 41 17 17 42 42 17 17 43 43 19 19 44 44 20 20 45 2 2 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 16 16 23 23 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 3 10 5 18 8 16 28 8 16 28 1 11 1 11 12 13 29 12 13 29 23 40 41 23 40 41 14 15 27 14 15 27 14 15 27 6 16 28 6 16 28 6 16 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 3 2 3 2 3 17 31 32 17 31 32 17 31 32 1 6 1 6 1 6 19 20 19 20 19 20 21 42 21 42 22 43 22 43 4 5 4 5 4 5 24 44 24 44 24 45 24 45 22 47 22 47 21 47 21 -0.1176 179.5185 -0.1815 178.8134 81.2045 -150.4285 -34.6215 -103.4239 24.9431 140.7501 -2.2005 177.0423 -177.4854 1.7575 -175.6883 64.1671 -55.5213 -31.9636 -152.1081 88.2034 161.3473 41.9938 -77.8845 16.9025 -102.451 137.6708 -173.953 62.9168 -57.3485 63.346 -59.7841 179.9505 -54.213 -177.3431 62.3915 50.7267 -77.7608 167.4839 174.8057 46.3182 -68.4371 -70.513 160.9995 46.2442 -63.6769 56.5187 176.5186 61.4066 -178.3978 -58.3979 179.5064 -60.2981 59.7018 175.2299 -65.2917 55.7836 52.8345 172.313 -66.6118 -64.7708 54.7077 175.7829 -2.2335 177.3881 127.2087 -53.1697 -118.5252 61.0964 173.2182 -64.3061 51.5075 -66.3487 56.1269 171.9406 50.9416 173.4173 -70.7691 69.6481 -109.5873 -50.3254 130.4393 -168.1064 12.6582 -81.5393 97.5492 158.3403 -22.5712 38.8196 -142.0919 179.1085 -1.8331 0.0005 179.059 -179.2109 0.4897 -0.1034 179.5971 169.5157 -11.5253 -66.9862 111.9727 46.3139 -134.7272 0.0565 179.5297 -178.9998 0.4734 0.1498 -179.5505 -179.5471 0.7526 -0.0112 179.5886 -179.484 0.1157 -0.0911 -179.6906 179.6088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:14,15,24,21,22,19,20,8,12,18,9,17,11,10,23,13,16,7,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,17.3,21.1,22.1,24.1/rA:48O1OO1OO1NNCCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s7;s11;s1s6s11;s9;s9;s2s3s10;s12;s7;s17;s17;s19;s20;s4s5s18;s21s22;s8;s8;s9;s10;s11;s6;s12;s12;s14;s14;s14;s15;s15;s15;s7;s18;s18;s19;s20;s21;s22;s2;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.709327 0.000000 5.082827 2.260930 0.000000 5.731789 5.748461 7.299966 0.000000 4.966632 6.771978 8.104496 2.272061 0.000000 2.319431 2.652250 3.620704 5.543008 5.622219 0.000000 2.919791 5.201418 6.573613 3.625378 2.674777 3.371917 0.000000 3.485830 3.563426 3.048202 7.857002 7.891867 2.471758 5.655595 0.000000 4.390459 3.992605 3.971663 8.504090 8.572203 3.011816 6.118031 1.545694 0.000000 2.861775 2.419910 2.419728 6.402120 6.629522 1.439871 4.620003 1.536228 2.637291 0.000000 2.423038 4.647463 5.980421 4.781932 4.133473 2.427501 1.463359 4.583840 4.823512 3.798922 0.000000 2.999587 5.978368 7.146928 6.026493 4.946943 3.543174 2.455173 5.194422 5.221294 4.803982 1.535675 0.000000 1.230075 3.913903 4.768427 5.246417 4.785915 1.389015 2.399411 3.293208 3.903318 2.477156 1.525642 2.519044 0.000000 5.412863 5.453531 5.094353 9.969182 9.887728 4.438625 7.370291 2.574642 1.526981 3.983970 6.023376 6.125472 5.126726 0.000000 5.422262 3.431342 3.615874 8.591585 9.039772 3.522753 6.720681 2.510185 1.533433 3.101314 5.504628 6.139424 4.724381 2.497887 0.000000 4.212272 1.354409 1.226260 6.442584 7.163095 2.471365 5.467362 2.548034 3.366442 1.520544 4.815831 6.014502 3.703223 4.719575 3.114370 0.000000 3.557988 6.092127 7.109798 7.278790 6.406004 3.676513 3.811201 4.731045 4.393631 4.766573 2.537797 1.510654 3.040373 5.050520 5.402481 6.021324 0.000000 3.698415 4.551301 6.147280 2.386395 2.410378 3.492560 1.454141 5.919215 6.432318 4.628013 2.400230 3.726004 3.018161 7.835100 6.734845 5.077540 4.911257 0.000000 4.810189 6.463133 7.701435 7.839481 7.168491 4.402279 4.627962 5.426889 4.720909 5.523146 3.364966 2.517023 4.079778 5.298546 5.468771 6.585904 1.395026 5.541261 0.000000 3.400067 6.301984 6.876649 8.117028 7.209853 3.812809 4.634406 4.130593 3.868639 4.538592 3.365310 2.517122 3.242953 4.223923 5.157841 5.933484 1.394952 5.743293 2.416102 0.000000 5.702475 7.002547 8.051048 9.101625 8.525314 5.125084 5.938242 5.585885 4.575626 6.014311 4.592460 3.800246 5.031817 4.793691 5.296211 7.031805 2.416220 6.793817 1.394906 2.789916 0.000000 4.576083 6.853930 7.265928 9.341668 8.560090 4.628467 5.943207 4.337248 3.689763 5.124879 4.592622 3.800256 4.380711 3.570048 4.974300 6.424686 2.416067 6.959496 2.789688 1.394943 2.415950 0.000000 4.712023 5.710640 7.191388 1.357242 1.224524 4.882061 2.403146 7.232058 7.869451 5.880084 3.717513 4.833873 4.302941 9.265637 8.172666 6.235534 6.174992 1.503742 6.842767 7.004899 8.151927 8.288427 0.000000 5.605183 7.185777 7.845910 9.784691 9.144477 5.223607 6.497084 5.087391 4.074236 5.835240 5.096403 4.300426 5.156600 3.913418 5.046479 6.956692 2.789772 7.417374 2.415781 2.416064 1.394662 1.394887 8.797026 0.000000 4.326745 3.888907 2.704847 8.548753 8.702776 3.403353 6.608886 1.098134 2.168393 2.165961 5.621116 6.271987 4.267258 2.795120 2.779181 2.679913 5.807888 6.771057 6.485136 5.120803 6.548123 5.200234 8.018505 5.947260 0.000000 3.013682 4.457468 3.928711 8.073918 7.801666 2.798424 5.539744 1.098980 2.139842 2.140866 4.482233 4.851067 3.148438 2.754854 3.443523 3.440954 4.380821 6.041915 5.271046 3.547746 5.456550 3.817845 7.298567 4.813456 1.750652 0.000000 4.024943 4.168151 4.635979 8.060864 7.990225 2.692073 5.424824 2.165303 1.094414 2.871323 4.038926 4.292074 3.384368 2.129883 2.136959 3.793113 3.377400 5.864218 3.630503 3.024916 3.563812 2.944318 7.335799 3.231755 3.066338 2.476671 0.000000 2.504764 3.073023 2.656483 6.252665 6.340086 2.044936 4.594488 2.138841 3.523847 1.098911 4.030058 5.033374 2.564329 4.700214 4.131884 2.078094 5.204761 4.635549 6.154000 4.891074 6.744610 5.616029 5.701120 6.505553 2.527424 2.335166 3.767251 0.000000 3.303610 4.263426 5.904323 4.819844 4.589424 2.468944 2.115525 4.701371 4.680443 3.907019 1.097702 2.145213 2.174848 5.953118 5.098307 4.685811 2.752516 2.527769 3.128449 3.756167 4.304807 4.780341 3.961441 5.006145 5.737614 4.821950 3.846609 4.384622 0.000000 3.209158 2.366228 3.878631 5.461548 5.778058 1.015583 3.529315 3.031595 3.139773 2.116642 2.536323 3.694617 2.087773 4.624386 3.292169 2.659897 3.750657 3.453430 4.165945 4.142376 4.872096 4.851793 4.918046 5.179554 3.936706 3.544890 2.696657 2.919682 2.121479 0.000000 2.775278 6.573667 7.495206 6.312616 4.920927 4.021105 2.708160 5.457325 5.693077 5.117332 2.181965 1.099033 2.769984 6.488659 6.772921 6.440793 2.134400 4.124708 3.347445 2.645477 4.505176 4.011213 5.028048 4.768389 6.481166 4.919497 4.860695 5.132049 3.068269 4.402027 0.000000 4.004745 6.675092 8.044817 6.045911 4.872987 4.426278 2.693781 6.217340 6.133678 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5.854991 2.165021 1.108461 3.483469 7.233452 7.289702 6.973252 2.166763 3.986930 2.735238 3.386345 4.113850 4.572108 4.722743 4.867333 7.440344 6.006443 5.401876 6.073096 2.560463 4.568090 1.790380 0.000000 5.809664 5.787270 4.878198 10.713024 10.914126 5.111650 8.218835 2.801128 2.201051 4.306654 6.963247 7.206888 5.795370 1.107360 2.807003 4.826778 6.334622 8.618091 6.725819 5.461339 6.350594 4.989925 10.132305 5.490109 2.611152 3.074398 3.093388 4.885785 6.918338 5.508434 7.369976 8.227161 0.000000 4.806765 6.088728 5.611315 10.182442 10.032737 4.626670 7.260745 2.747151 2.204623 4.206355 5.952654 5.882572 4.915295 1.105665 3.511963 5.213484 4.919706 7.925339 5.456482 3.853971 5.122639 3.360773 9.409359 4.121611 3.118708 2.448167 2.514410 4.694133 6.057824 5.148347 5.955372 6.899564 1.790341 0.000000 5.975050 6.081507 5.834655 10.764920 10.685497 5.143154 7.961026 3.493766 2.199163 4.822914 6.566043 6.589445 5.732642 1.105601 2.781166 5.459598 5.448057 8.529448 5.537169 4.659296 4.897752 3.875860 10.030967 4.018511 3.813424 3.704651 2.504056 5.603608 6.360743 5.339775 6.930635 7.494166 1.789315 1.787427 0.000000 6.239846 4.439584 4.624850 9.770722 10.054102 4.526932 7.581609 3.539883 2.192401 4.251164 6.303434 6.816217 5.585689 2.729113 1.105881 4.236315 5.937949 7.783443 5.772888 5.705095 5.378800 5.306665 9.249765 5.132850 3.829045 4.348876 2.542197 5.290687 5.769086 4.305967 7.409996 7.615576 3.074104 3.755951 2.509288 0.000000 5.322374 2.664068 3.241612 8.178922 8.709341 3.262449 6.402564 2.923218 2.219243 2.984742 5.311181 6.181313 4.537646 3.517411 1.105706 2.655033 5.680004 6.357182 5.691556 5.699173 5.732816 5.741433 7.796102 5.759169 3.293592 3.921217 2.509159 4.067416 4.767237 2.921171 6.776733 6.974633 3.856145 4.384341 3.772133 1.779211 0.000000 6.007492 3.832656 3.198453 9.538845 10.143551 4.364557 7.722251 2.828616 2.202100 3.541048 6.603244 7.336011 5.547828 2.851968 1.106801 3.219027 6.712187 7.725205 6.869774 6.368297 6.710916 6.196825 9.198251 6.374969 2.634833 3.825057 3.100583 4.425524 6.252361 4.362651 7.755915 8.250537 2.671327 3.864309 3.215229 1.788242 1.789813 0.000000 3.884404 6.166686 7.702086 3.854966 2.327358 4.356883 1.024276 6.652757 7.070416 5.658711 2.127514 2.574559 3.368675 8.206084 7.815855 6.536242 4.033004 2.098864 4.692856 5.089749 6.095639 6.406292 2.476978 6.836974 7.613957 6.426806 6.287559 5.633526 2.710097 4.408293 2.793601 2.304287 9.050759 7.983062 8.675149 8.374111 7.275151 8.636592 0.000000 4.259144 3.988957 5.877616 2.692467 3.098533 3.373558 2.160623 5.882895 6.331939 4.510047 2.736232 4.176235 3.305056 7.773184 6.582967 4.760229 5.183562 1.120989 5.567700 6.150748 6.769835 7.258163 2.128794 7.533433 6.675110 6.113319 5.784768 4.668018 2.567503 3.017481 4.683417 4.324458 8.446895 7.904984 8.280638 7.241332 5.758697 7.261518 2.785007 0.000000 3.401869 4.247085 5.525320 2.556557 3.222740 3.294896 2.137211 5.516570 6.364912 4.098347 2.959642 4.328499 2.934118 7.710721 6.863332 4.548316 5.487558 1.108617 6.262492 6.161484 7.475234 7.391137 2.142187 7.978976 6.191947 5.562562 5.985262 3.824837 3.391151 3.461541 4.419214 4.708686 8.273552 7.694624 8.414175 7.698375 6.195932 7.390786 2.938075 1.777220 0.000000 5.282471 6.597511 8.202213 7.523675 6.338648 4.807098 4.377671 6.334880 5.744962 6.115639 3.356829 2.758004 4.419095 6.515066 6.337348 7.009273 2.180013 5.395699 1.097917 3.435995 2.176699 3.917293 6.335108 3.442007 7.427805 6.255616 4.642496 6.745552 2.847665 4.491250 3.782935 2.560687 7.589774 6.431465 6.415122 6.308468 6.054496 7.424510 4.355741 5.195972 6.137658 0.000000 2.903519 6.630091 7.052495 8.209314 7.331346 4.078867 4.696690 4.279415 4.372065 4.665333 3.589872 2.750671 3.228483 4.577003 5.800971 6.141337 2.173760 5.872991 3.432090 1.096306 3.920133 2.181995 7.097460 3.446144 5.221041 3.475344 3.690518 4.795820 4.188061 4.706538 2.448912 3.691967 5.478013 3.835595 5.009740 6.179910 6.045925 6.560465 5.078509 6.240343 5.935212 4.339564 0.000000 6.704348 7.572169 8.861773 9.812831 8.807405 6.027925 6.644498 6.701435 5.620305 7.000706 5.384985 4.732920 5.958815 5.914899 6.080486 7.827318 3.454238 7.605046 2.178268 3.919927 1.096110 3.439011 8.700304 2.180351 7.684543 6.684053 4.606093 7.809092 4.837239 5.725485 5.579384 4.826466 6.986068 5.918465 5.408627 5.649678 6.115211 7.154207 6.765854 7.295781 8.193183 2.503733 5.016217 0.000000 5.056630 7.621522 7.830681 10.361088 9.555235 5.481715 6.867931 4.823071 4.225492 5.795352 5.542936 4.731528 5.150698 3.687407 5.539503 7.081197 3.451111 7.963197 3.915630 2.177108 3.438792 1.096181 9.281288 2.179315 5.597997 4.211998 3.662166 6.219707 5.741582 5.913694 4.776649 5.511939 4.619857 2.904278 3.645764 5.524940 6.127761 6.273404 7.258792 8.087387 8.056127 5.013423 2.510547 4.346745 0.000000 5.697284 0.995080 2.396176 6.360727 7.640226 3.621222 6.062700 4.373234 4.704746 3.304152 5.615736 7.002693 4.897029 6.149262 4.008840 1.973744 7.161976 5.328502 7.382951 7.496027 7.908346 8.015485 6.491039 8.213505 4.511265 5.315022 4.941454 3.908369 5.165921 3.191354 7.507190 7.665544 6.307113 6.822138 6.681584 4.813277 3.074931 4.077463 6.997618 4.619831 4.929180 7.434282 7.609753 8.329837 8.508586 0.000000 6.625043 8.046767 8.698895 11.040979 10.165952 6.317929 7.635795 6.045085 4.904604 6.870720 6.232690 5.466955 6.254689 4.535365 5.681574 7.867150 3.946158 8.669855 3.443577 3.445639 2.182338 2.182248 9.945416 1.095851 6.870334 5.834701 4.146070 7.595466 5.995274 6.347788 5.956661 5.942372 5.538835 4.309115 3.912931 5.225761 6.157172 6.583652 7.924266 8.521069 8.995964 4.347686 4.352750 2.514299 2.513480 8.836927 0.000000 6.753050 6.922096 8.458436 0.995480 2.410426 6.628478 4.391234 8.962907 9.700819 7.485490 5.704773 6.810585 6.274952 11.108397 9.988605 7.598973 8.164266 3.276100 8.679063 9.133367 10.011791 10.409163 1.966968 10.810669 9.600468 9.059317 9.237824 7.235592 5.897504 6.488866 6.956203 6.652996 11.697531 11.132013 11.725125 10.733429 9.147576 10.527356 4.393576 3.579540 3.498831 8.181041 9.004624 10.536665 11.200601 7.283041 11.855034 0.000000 0.2489404 0.1679241 0.1126670 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= 277 277 277 277 278 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 15928 LenP2D= 49207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.06D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 277 277 278 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1145.77592271667 -1145.60113121456 0.174791502114 -1146.12913645596 -0.528005241407 -1146.01210797027 0.117028485696 -1146.32245631840 -0.310348348133 -1146.38435516814 -0.061898849743 -1146.38515554774 -0.000800379595 -1146.38592101109 -0.000765463356 -1146.38596255006 -0.000041538964 -1146.38591655166 0.000045998401 -1146.38591465298 0.000001898680 -1146.38591754924 -0.000002896260 -1146.38591753812 0.000000011119 -1146.38591761107 -0.000000072951 -1146.38591762194 -0.000000010870 -1146.38591762217 -0.000000000234 -1146.38591762228 -0.000000000108 -1146.38591762235 -0.000000000070 -1146.38591762 18 1.142410182597e+03 -7.025587171173e+03 2.563100706531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306686. IVT= 271510 IEndB= 271510 NGot= 4160749568 MDV= 3294511523 LenX= 3294511523 LenY= 3294428138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.07963349e-01 7.47961918e-02 -2.37924919e+00 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 8 7 7 6 6 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 0.002138669 0.004141650 0.045917299 -0.013634909 -0.020610944 -0.025328932 0.009966145 0.034965785 0.012007455 -0.002996266 0.025500022 -0.020133745 -0.019778763 -0.026475115 0.022158129 -0.006535762 -0.009031137 -0.001498098 0.003585030 -0.002929156 -0.002705419 0.019226212 -0.005588535 0.011287103 -0.008549039 0.010364393 -0.009933882 -0.000697124 0.003916496 -0.000886056 -0.002289619 -0.010839014 0.012101002 0.005173740 -0.007091054 0.005233307 0.007333730 0.006294928 -0.045531571 -0.001932543 0.001890819 0.008547935 0.004217941 -0.003627592 -0.007415030 0.005268332 -0.017586304 0.015561910 -0.020413273 -0.001461396 0.002588044 -0.008649771 0.000451052 0.006695812 0.000049042 -0.001605934 -0.009519941 0.004955501 0.002870026 0.010973243 0.004079904 -0.002714938 -0.011203180 0.006135923 0.001891803 0.007466935 0.016117011 -0.001137709 -0.002957306 0.013838846 0.000630237 -0.002206842 0.000335427 0.006861185 0.000949595 -0.003167102 -0.003167580 0.005537271 -0.003671264 -0.008336133 -0.000287975 -0.000747873 0.000114664 0.007913428 0.006682478 0.004041668 -0.013610636 -0.001419785 -0.001465177 -0.004363628 -0.004806416 0.005232071 0.004574864 -0.005443653 -0.002052363 -0.005898249 0.003455401 0.006874866 0.001591448 0.001865793 -0.004574623 0.006368576 0.002678484 -0.002906334 -0.004682525 0.005075237 -0.001072326 -0.004701075 -0.008017151 0.002136783 -0.004211691 0.000477603 0.006791045 0.002078026 -0.005854962 -0.010035092 0.005789058 0.000528022 0.007817946 -0.015234462 0.004869298 0.005618483 -0.001491788 -0.005661768 -0.002662618 -0.003655643 -0.005244074 0.001382948 0.004847691 0.002723593 -0.002208698 -0.006010542 0.004243127 0.001721907 0.004835864 -0.001817175 0.010223473 -0.004066975 0.006737220 -0.000171487 -0.001216959 -0.010429418 -0.002382994 0.003728158 0.045917299 0.010303879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1146.41302149139 -1146.41305840105 -0.000036909652 -1146.41313856740 -0.000080166348 -1146.41313162920 0.000006938192 -1146.41313992996 -0.000008300757 -1146.41314006561 -0.000000135645 -1146.41314011326 -0.000000047651 -1146.41314012943 -0.000000016174 -1146.41314013079 -0.000000001360 -1146.41314013089 -0.000000000105 -1146.41314013088 0.000000000012 -1146.41314013 11 1.140899710868e+03 -6.936504262516e+03 2.519564977667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306686. IVT= 271510 IEndB= 271510 NGot= 4160749568 MDV= 3294511523 LenX= 3294511523 LenY= 3294428138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831030 -18.825570 -18.783356 -18.782735 -18.735182 -14.034674 -13.991277 -10.055047 -10.053335 -9.999829 -9.967877 -9.952444 -9.951158 -9.916857 -9.908830 -9.907506 -9.907093 -9.906856 -9.905968 -9.902715 -9.902446 -9.900870 -9.882397 -9.880214 -1.034577 -1.032780 -0.955065 -0.953613 -0.949799 -0.856217 -0.842593 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0.236430 0.253095 0.259195 0.263405 0.270118 0.274903 0.277636 0.282720 0.286874 0.289906 0.301967 0.309343 0.317611 0.318704 0.326008 0.329120 0.335057 0.338849 0.344732 0.352249 0.356928 0.362565 0.371464 0.375864 0.377341 0.380183 0.386959 0.399113 0.402695 0.406820 0.412480 0.420560 0.422344 0.433900 0.442454 0.445306 0.449526 0.452168 0.463174 0.467227 0.474103 0.482444 0.486348 0.494994 0.500885 0.508398 0.512427 0.519965 0.531248 0.536156 0.559179 0.570787 0.579002 0.586660 0.589596 0.593415 0.605682 0.614193 0.623890 0.626177 0.635772 0.652984 0.660858 0.679228 0.691226 0.697246 0.713850 0.727859 0.740576 0.745743 0.759428 0.772452 0.778173 0.792502 0.794886 0.806682 0.814774 0.820836 0.839964 0.860202 0.870824 0.877599 0.880496 0.900157 0.906838 0.907756 0.909751 0.928807 0.944445 0.946914 0.968106 0.983084 0.990367 1.008456 1.015085 1.028527 1.043179 1.053864 1.064579 1.072327 1.079438 1.086258 1.094874 1.116490 1.134786 1.160253 1.168930 1.171472 1.186834 1.203208 1.217591 1.230817 1.238495 1.253439 1.277372 1.303282 1.326618 1.364491 1.372806 1.374783 1.407094 1.496112 1.519004 1.554763 1.585834 1.658424 1.662831 1.715460 1.775478 22.317265 22.367796 22.396941 22.477640 22.512188 22.539941 22.555500 22.580149 22.595706 22.618758 22.644462 22.654809 22.659468 22.672832 22.679514 22.689578 22.779361 31.502907 31.530335 41.438075 41.453314 41.502868 41.532982 41.588483 29.116117 29.116105 29.117320 29.116625 29.117222 22.044387 22.048153 15.956577 15.957583 15.956569 15.957647 15.956997 15.958460 15.955592 15.955898 15.956050 15.954900 15.955901 15.955858 15.954676 15.959845 15.956986 15.956792 15.956970 2.506238 2.512414 2.840675 2.839972 2.432673 2.126261 1.799407 1.482133 1.475306 1.485369 1.555845 1.650202 1.604199 1.713592 1.504544 1.391946 1.620519 1.830769 1.598027 1.431184 1.712578 1.496340 1.334596 1.516170 1.445916 1.055526 1.292685 1.385172 1.985140 1.426971 2.140978 1.518287 1.322969 1.406378 1.435328 1.608273 1.249509 1.548042 1.214479 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105.854696 105.851568 105.843603 105.840936 105.841929 1.140899710868D+03 PT12743.500S 2017-04-15T00:26:37.000+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 O N N C C 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 -0.209224 -0.418944 -0.208407 -0.399431 -0.210422 -0.385919 -0.262765 -0.429906 -0.012702 -0.164996 -0.217154 -0.660129 0.233689 -0.725729 -0.740712 0.122447 0.498183 -0.456789 -0.441640 -0.427227 -0.239855 -0.223992 0.159731 -0.256577 0.242594 0.232692 0.242189 0.293754 0.210917 0.317874 0.270399 0.204461 0.212398 0.214552 0.217207 0.220763 0.215665 0.226989 0.268067 0.223626 0.271032 0.240191 0.277310 0.230103 0.232879 0.391276 0.235943 0.385589 0.00000 -14.03467 -13.99128 -10.05505 -10.05333 -9.99983 -9.96788 -9.95244 -9.95116 -9.91686 -9.90883 -9.90751 -9.90709 -9.90686 -9.90597 -9.90272 -9.90245 -9.90087 -9.88240 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0.08025 0.03374 -0.05101 0.02946 -0.10639 0.21616 -0.00712 0.13419 -0.13385 -0.26337 0.05498 0.10368 -0.01988 -0.51116 0.23962 0.01976 -0.24609 0.18806 -0.12267 -0.08148 -0.29444 0.01296 0.19239 0.05759 -0.15332 -0.01152 0.03133 0.35874 -0.08187 0.08233 -0.00884 0.00774 -0.00632 -0.03308 0.00857 -0.00113 -0.01384 -0.07453 0.01196 0.02415 0.00225 0.02002 0.00041 -0.00096 -0.00035 0.00265 -0.00108 0.00128 0.00511 -0.00800 0.00266 0.00420 -0.00147 0.00466 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13251 0.85918 0.97173 0.86146 1.08164 1.26427 1.03361 0.39790 0.44409 0.21436 1.13235 0.85939 0.95090 0.89032 1.22181 1.16641 1.05926 0.47005 0.40386 0.29402 1.13254 0.85912 0.97815 0.85448 1.06564 1.07838 1.23071 0.37701 0.21728 0.42017 1.13237 0.85937 0.95526 0.88614 1.01321 1.17024 1.26225 0.21984 0.40123 0.50711 1.13255 0.85916 0.97807 0.85339 1.27719 1.07219 1.02381 0.42427 0.23878 0.38098 1.15916 0.83108 0.82303 0.73376 1.13767 0.98375 0.99374 0.44137 0.14919 0.14373 1.15914 0.83126 0.81250 0.75000 0.90033 0.94362 1.25846 0.10104 0.13064 0.48227 1.17432 0.81415 0.72566 0.64232 0.81528 0.93726 0.89964 0.02397 0.21344 0.16177 1.17434 0.81419 0.72500 0.54280 0.85564 0.90201 0.85066 0.02074 0.11315 0.01999 1.17431 0.81406 0.73205 0.60627 0.91730 0.78031 0.91837 0.08820 0.00271 0.11192 1.17438 0.81401 0.73066 0.58957 0.79879 0.88378 0.90440 0.00334 0.09880 0.17231 1.17424 0.81412 0.71961 0.72572 0.87240 0.86318 0.94701 0.13367 0.14707 0.25907 1.17456 0.81399 0.78973 0.26002 0.75280 0.86425 0.85714 0.13544 0.07368 0.01773 1.17427 0.81430 0.72494 0.70285 0.87273 0.91749 0.90887 0.15294 0.22057 0.21935 1.17425 0.81430 0.72355 0.70505 0.91551 0.90204 0.88746 0.22660 0.19477 0.17489 1.17469 0.81380 0.80923 0.26412 0.72327 0.90916 0.78305 0.15753 0.11518 0.11871 1.17441 0.81397 0.75531 0.39691 0.90063 0.77533 0.90079 -0.15774 0.16319 -0.21837 1.17425 0.81426 0.73384 0.64130 0.83471 0.89320 0.94031 0.05592 0.12001 0.19276 1.17439 0.81404 0.75049 0.55793 0.92527 0.77969 0.90631 0.12054 0.24575 0.14236 1.17440 0.81403 0.75342 0.56339 0.91604 0.76959 0.92425 0.04423 0.23671 0.22320 1.17442 0.81415 0.75506 0.52272 0.91428 0.76993 0.91899 -0.01687 0.23712 0.14131 1.17442 0.81413 0.75565 0.52280 0.92679 0.76739 0.90926 0.06238 0.22913 0.05642 1.17469 0.81396 0.81240 0.22967 0.89272 0.81873 0.70747 0.12245 0.07785 0.17591 1.17442 0.81417 0.75461 0.53652 0.93511 0.77020 0.89747 0.13910 0.22451 0.00609 0.50969 0.25533 0.51171 0.24945 0.51487 0.25578 0.50140 0.20673 0.51521 0.27728 0.48780 0.18433 0.50759 0.22308 0.51186 0.28159 0.50999 0.28265 0.51180 0.27363 0.51104 0.27623 0.51067 0.27356 0.51478 0.26988 0.50939 0.27152 0.49131 0.19665 0.50416 0.27338 0.50683 0.22785 0.51639 0.25165 0.51352 0.22478 0.51628 0.25973 0.51573 0.26215 0.46953 0.14038 0.51600 0.25385 0.47183 0.14211 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 O N N C C 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 -0.260738 -0.448379 -0.213484 -0.407026 -0.240383 -0.396484 -0.369264 -0.407798 -0.018519 -0.145494 -0.170041 -0.656098 0.260671 -0.708305 -0.718435 0.131261 0.495575 -0.400536 -0.416774 -0.419253 -0.231112 -0.218360 0.174164 -0.252213 0.234972 0.238846 0.229346 0.291866 0.207512 0.327873 0.269326 0.206551 0.207356 0.214571 0.212734 0.215771 0.215338 0.219085 0.312036 0.222455 0.265322 0.231958 0.261697 0.223985 0.222122 0.390091 0.230151 0.386060 0.00000 2.20982824e-02 2.42616305e-01 -1.81828416e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0562 0.6167 -4.6216 4.6629 -128.0765 -155.7590 -141.2485 -9.1031 7.0407 -2.6084 13.6181 -14.0643 0.4462 -9.1031 7.0407 -2.6084 -111.0190 -31.6494 2.2741 -14.3272 37.6410 -12.6098 -3.9441 9.8381 -28.0945 10.3134 -5697.0435 -5140.0380 -868.9381 -440.6463 61.4551 -190.7773 -114.5939 -36.8375 -12.6205 -2102.0690 -1258.2237 -792.0740 28.6750 -23.2982 -90.0589 0 -1146.4131401 8.344E-9 6.328E-6 10.1247487,-10.4564726,0.331724,-6.7679381,5.2345684,-1.939308 C01 [X(C17H24N2O5)] 0.0220983 0.2426163 -1.8182842 @ 0.000000993 0.000002777 -0.000015841 -0.000001740 -0.000008740 -0.000002629 0.000004583 -0.000003865 -0.000002705 0.000004321 0.000003697 0.000004477 -0.000000746 0.000002893 0.000000923 0.000004656 0.000018858 -0.000003231 -0.000005798 -0.000001840 0.000018374 -0.000012319 0.000006356 0.000005449 0.000010416 0.000000614 -0.000009089 0.000014982 -0.000029505 0.000006296 0.000014654 -0.000015651 -0.000004177 -0.000010059 0.000010643 -0.000002489 0.000002512 -0.000004757 0.000024360 -0.000007704 -0.000001635 -0.000009047 0.000004338 -0.000002462 -0.000003356 0.000003263 0.000021106 0.000001152 -0.000000299 -0.000001582 -0.000003644 -0.000003405 0.000019423 -0.000010187 -0.000000212 -0.000004289 0.000002125 0.000000007 0.000003158 -0.000001023 -0.000002157 -0.000000566 0.000000110 0.000000059 -0.000000823 -0.000003896 -0.000001024 -0.000002128 0.000006631 -0.000002508 -0.000001222 -0.000002190 0.000001464 -0.000000408 -0.000000691 0.000006232 -0.000000265 -0.000002501 0.000000826 -0.000003263 0.000000374 -0.000005456 0.000003616 -0.000001165 -0.000000071 0.000002584 -0.000000098 -0.000005501 -0.000001261 0.000002738 0.000000058 -0.000002579 0.000000553 -0.000000074 0.000002138 -0.000001976 0.000003216 -0.000002137 -0.000000644 -0.000000110 -0.000004627 0.000000677 0.000004123 -0.000002238 0.000000287 -0.000003751 -0.000002023 -0.000000741 -0.000002604 0.000000078 0.000003304 -0.000000322 -0.000002808 0.000000127 -0.000003212 0.000001253 -0.000000483 0.000001042 -0.000000478 0.000004826 -0.000001077 -0.000001868 0.000001147 -0.000003110 0.000001330 -0.000000324 0.000001046 -0.000000508 -0.000000890 -0.000003314 -0.000001005 -0.000001581 -0.000000656 -0.000000808 -0.000001916 0.000000248 0.000004244 0.000002175 -0.000001849 -0.000002604 -0.000002854 -0.000003961 0.000003182 0.000003263 312.19229999999976 AuxInfo=1/0/N:14,15,24,21,22,19,20,8,12,18,9,17,11,10,23,13,16,7,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,17.3,21.1,22.1,24.1/rA:48O1OO1OO1NNCCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s7;s11;s1s6s11;s9;s9;s2s3s10;s12;s7;s17;s17;s19;s20;s4s5s18;s21s22;s8;s8;s9;s10;s11;s6;s12;s12;s14;s14;s14;s15;s15;s15;s7;s18;s18;s19;s20;s21;s22;s2;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000004356 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H24N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.19229999999976 0 1 AuxInfo=1/0/N:14,15,24,21,22,19,20,8,12,18,9,17,11,10,23,13,16,7,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,17.3,21.1,22.1,24.1/rA:48O1OO1OO1NNCCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s7;s11;s1s6s11;s9;s9;s2s3s10;s12;s7;s17;s17;s19;s20;s4s5s18;s21s22;s8;s8;s9;s10;s11;s6;s12;s12;s14;s14;s14;s15;s15;s15;s7;s18;s18;s19;s20;s21;s22;s2;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16312.inp" -scrdir="/scratch/" chk=000004356-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000004356 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 16 14 14 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000197 0.000056 0.095482 0.024904 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.961024e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2129.6264588279 288 672 288 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 312.19229999999976 AuxInfo=1/0/N:14,15,24,21,22,19,20,8,12,18,9,17,11,10,23,13,16,7,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,17.3,21.1,22.1,24.1/rA:48O1OO1OO1NNCCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s7;s11;s1s6s11;s9;s9;s2s3s10;s12;s7;s17;s17;s19;s20;s4s5s18;s21s22;s8;s8;s9;s10;s11;s6;s12;s12;s14;s14;s14;s15;s15;s15;s7;s18;s18;s19;s20;s21;s22;s2;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.743749 0.000000 5.156246 2.322592 0.000000 5.884681 5.959197 7.494018 0.000000 5.643247 7.014160 8.651199 2.325519 0.000000 2.320613 2.627102 3.669901 5.654784 5.896818 0.000000 3.088462 5.211739 6.682827 3.663189 2.782212 3.395789 0.000000 3.366230 3.623425 3.059388 7.979318 8.316798 2.543081 5.728035 0.000000 4.283926 4.007266 3.894995 8.722310 8.884888 3.087739 6.229968 1.549299 0.000000 2.822069 2.445821 2.463260 6.495241 7.051459 1.467694 4.663439 1.564990 2.652163 0.000000 2.486391 4.676096 6.090003 4.895463 4.180340 2.474145 1.459771 4.674033 4.957455 3.860322 0.000000 2.990135 6.038045 7.273195 6.111211 4.899148 3.624129 2.457542 5.307268 5.405020 4.887093 1.554366 0.000000 1.268356 3.914022 4.842892 5.363832 5.167721 1.381389 2.469723 3.295261 3.915581 2.481300 1.555314 2.539237 0.000000 5.179822 5.509790 5.033906 10.137327 10.160856 4.484723 7.428014 2.519722 1.548274 3.969872 6.103406 6.242706 5.069639 0.000000 5.443681 3.574055 3.572164 9.008507 9.421794 3.707598 6.951317 2.590295 1.548083 3.226054 5.751892 6.417693 4.848802 2.539507 0.000000 4.228418 1.409233 1.246892 6.613231 7.586642 2.481968 5.526022 2.559027 3.331211 1.523717 4.886395 6.105610 3.726397 4.701977 3.183191 0.000000 3.564415 6.203058 7.307632 7.413008 6.332637 3.830119 3.822494 4.959407 4.677068 4.947589 2.566144 1.520868 3.096872 5.285470 5.730461 6.186231 0.000000 3.749207 4.622408 6.212544 2.406605 2.468029 3.526638 1.453384 5.965066 6.588038 4.626236 2.503666 3.824271 3.057128 7.941269 7.066001 5.124345 5.052710 0.000000 4.797826 6.498589 7.839556 7.955786 6.856929 4.496071 4.575965 5.657377 5.026846 5.667729 3.342829 2.555763 4.084182 5.632514 5.799716 6.698410 1.419598 5.677167 0.000000 3.484620 6.530506 7.196562 8.336368 7.397511 4.084813 4.757619 4.455951 4.190958 4.843911 3.485175 2.555667 3.412102 4.441308 5.487275 6.214491 1.418710 5.946190 2.440141 0.000000 5.715906 7.077075 8.239386 9.258607 8.253991 5.265025 5.920849 5.895565 4.951589 6.223260 4.604133 3.858329 5.072445 5.250145 5.647317 7.196048 2.464180 6.961771 1.413097 2.823846 0.000000 4.666474 7.107606 7.630415 9.588636 8.708959 4.918448 6.062404 4.753310 4.099432 5.483083 4.708367 3.857017 4.547941 3.942861 5.326346 6.748308 2.461419 7.183479 2.819472 1.413536 2.444245 0.000000 5.053766 5.906961 7.516168 1.395932 1.250481 5.043100 2.436115 7.461123 8.105477 6.094832 3.779358 4.843929 4.508062 9.453294 8.550016 6.493963 6.205443 1.518217 6.769078 7.188899 8.118514 8.472517 0.000000 5.664957 7.367200 8.142557 10.007803 9.091151 5.454360 6.560149 5.483185 4.504515 6.142646 5.172103 4.371105 5.270376 4.411431 5.409613 7.221863 2.850321 7.631184 2.449514 2.451973 1.414746 1.414200 8.887774 0.000000 4.202997 3.947510 2.679967 8.614833 9.153093 3.456619 6.659095 1.107712 2.191892 2.170609 5.700162 6.381171 4.263024 2.786701 2.845309 2.668710 6.053130 6.764388 6.745150 5.471668 6.910315 5.672655 8.228643 6.411062 0.000000 2.819172 4.495509 3.971730 8.103652 8.219842 2.837286 5.564391 1.105888 2.173772 2.149960 4.519840 4.907886 3.107833 2.689952 3.527561 3.451066 4.575080 6.006019 5.481032 3.863174 5.763691 4.252103 7.468829 5.220291 1.785515 0.000000 3.916358 4.134963 4.563460 8.285793 8.213788 2.738003 5.527943 2.166052 1.109204 2.866645 4.160690 4.478812 3.375643 2.160773 2.171153 3.741184 3.652104 6.039636 3.921369 3.316850 3.901920 3.292960 7.537958 3.601140 3.090565 2.497272 0.000000 2.497101 3.132407 2.761933 6.269923 6.894890 2.081601 4.637232 2.144229 3.533259 1.110506 4.084258 5.092789 2.593574 4.646839 4.246320 2.119277 5.373272 4.553951 6.290101 5.200582 6.954023 5.985628 5.931440 6.821058 2.494202 2.317891 3.771472 0.000000 3.347978 4.279142 5.991904 5.080237 4.517437 2.493959 2.149742 4.779353 4.787662 3.960142 1.123972 2.188034 2.178466 6.031863 5.328697 4.747630 2.739183 2.799024 3.031290 3.816039 4.223148 4.818315 4.061138 4.990338 5.813236 4.848882 3.926897 4.443053 0.000000 3.231436 2.236221 3.866823 5.526628 5.821574 1.021686 3.506266 3.186386 3.355537 2.150710 2.601490 3.850207 2.092058 4.846219 3.608600 2.624828 4.000522 3.483033 4.358153 4.497009 5.113563 5.233244 4.956292 5.512730 4.059698 3.669946 2.901496 2.932026 2.174922 0.000000 2.651045 6.526951 7.497918 6.286166 5.040335 3.990517 2.701523 5.429471 5.753404 5.066442 2.151873 1.104177 2.695777 6.468711 6.923835 6.404514 2.176538 4.094682 3.445149 2.685006 4.622532 4.085246 5.030403 4.881083 6.440890 4.839538 4.942554 5.050273 3.077054 4.448296 0.000000 3.993853 6.739853 8.175006 6.072218 4.526257 4.507493 2.611467 6.359930 6.379884 5.854991 2.165020 1.108461 3.483468 7.233452 7.289702 6.973252 2.166763 3.986929 2.735239 3.386345 4.113850 4.572109 4.722742 4.867334 7.440344 6.006443 5.401876 6.073096 2.560462 4.568090 1.790379 0.000000 5.809665 5.787270 4.878198 10.713025 10.914126 5.111650 8.218835 2.801128 2.201052 4.306655 6.963247 7.206888 5.795370 1.107360 2.807003 4.826778 6.334622 8.618091 6.725818 5.461339 6.350594 4.989924 10.132305 5.490109 2.611153 3.074398 3.093388 4.885785 6.918337 5.508434 7.369976 8.227161 0.000000 4.806765 6.088727 5.611314 10.182442 10.032736 4.626670 7.260744 2.747152 2.204623 4.206355 5.952654 5.882571 4.915295 1.105665 3.511963 5.213484 4.919706 7.925339 5.456481 3.853971 5.122639 3.360773 9.409358 4.121610 3.118708 2.448166 2.514410 4.694133 6.057823 5.148347 5.955371 6.899564 1.790342 0.000000 5.975050 6.081506 5.834655 10.764920 10.685496 5.143153 7.961025 3.493766 2.199162 4.822914 6.566043 6.589444 5.732641 1.105602 2.781166 5.459598 5.448056 8.529447 5.537168 4.659295 4.897752 3.875860 10.030966 4.018510 3.813424 3.704650 2.504055 5.603608 6.360741 5.339775 6.930634 7.494166 1.789316 1.787427 0.000000 6.239846 4.439583 4.624850 9.770723 10.054103 4.526932 7.581609 3.539883 2.192401 4.251165 6.303434 6.816218 5.585689 2.729112 1.105881 4.236315 5.937950 7.783444 5.772888 5.705095 5.378801 5.306665 9.249765 5.132851 3.829045 4.348876 2.542197 5.290687 5.769086 4.305967 7.409996 7.615577 3.074103 3.755950 2.509287 0.000000 5.322375 2.664068 3.241612 8.178923 8.709342 3.262450 6.402564 2.923217 2.219243 2.984742 5.311182 6.181313 4.537646 3.517410 1.105706 2.655033 5.680005 6.357182 5.691556 5.699174 5.732817 5.741434 7.796102 5.759169 3.293592 3.921216 2.509160 4.067417 4.767237 2.921171 6.776733 6.974634 3.856146 4.384341 3.772132 1.779211 0.000000 6.007492 3.832655 3.198452 9.538845 10.143551 4.364557 7.722251 2.828615 2.202100 3.541048 6.603244 7.336011 5.547828 2.851968 1.106801 3.219026 6.712188 7.725204 6.869773 6.368297 6.710916 6.196825 9.198250 6.374969 2.634833 3.825056 3.100584 4.425524 6.252360 4.362650 7.755915 8.250537 2.671328 3.864309 3.215229 1.788242 1.789812 0.000000 3.884403 6.166685 7.702085 3.854967 2.327358 4.356883 1.024276 6.652757 7.070416 5.658711 2.127513 2.574559 3.368674 8.206083 7.815855 6.536242 4.033004 2.098863 4.692855 5.089748 6.095638 6.406292 2.476977 6.836974 7.613956 6.426806 6.287558 5.633525 2.710097 4.408292 2.793601 2.304286 9.050759 7.983062 8.675148 8.374111 7.275151 8.636592 0.000000 4.259144 3.988957 5.877616 2.692467 3.098533 3.373558 2.160623 5.882894 6.331939 4.510047 2.736231 4.176235 3.305055 7.773183 6.582968 4.760229 5.183563 1.120988 5.567700 6.150748 6.769835 7.258163 2.128793 7.533433 6.675110 6.113319 5.784769 4.668018 2.567503 3.017481 4.683417 4.324458 8.446895 7.904983 8.280637 7.241332 5.758698 7.261518 2.785007 0.000000 3.401869 4.247085 5.525320 2.556557 3.222740 3.294896 2.137210 5.516570 6.364913 4.098347 2.959641 4.328499 2.934118 7.710721 6.863332 4.548317 5.487558 1.108617 6.262491 6.161484 7.475233 7.391137 2.142186 7.978976 6.191947 5.562563 5.985262 3.824838 3.391151 3.461542 4.419214 4.708684 8.273553 7.694623 8.414174 7.698375 6.195933 7.390786 2.938074 1.777220 0.000000 5.282470 6.597510 8.202212 7.523675 6.338648 4.807098 4.377670 6.334879 5.744962 6.115639 3.356829 2.758003 4.419095 6.515066 6.337349 7.009273 2.180013 5.395698 1.097917 3.435995 2.176699 3.917292 6.335107 3.442007 7.427805 6.255616 4.642496 6.745551 2.847665 4.491250 3.782935 2.560687 7.589774 6.431465 6.415122 6.308469 6.054496 7.424510 4.355741 5.195972 6.137658 0.000000 2.903519 6.630091 7.052495 8.209315 7.331346 4.078867 4.696690 4.279415 4.372065 4.665333 3.589872 2.750671 3.228483 4.577002 5.800970 6.141338 2.173760 5.872991 3.432090 1.096306 3.920132 2.181994 7.097460 3.446143 5.221041 3.475345 3.690518 4.795820 4.188060 4.706538 2.448912 3.691967 5.478013 3.835594 5.009739 6.179910 6.045925 6.560465 5.078509 6.240343 5.935212 4.339563 0.000000 6.704348 7.572169 8.861773 9.812832 8.807405 6.027926 6.644498 6.701435 5.620305 7.000707 5.384985 4.732919 5.958815 5.914900 6.080486 7.827318 3.454238 7.605045 2.178268 3.919928 1.096110 3.439012 8.700304 2.180351 7.684543 6.684053 4.606093 7.809092 4.837239 5.725485 5.579384 4.826467 6.986068 5.918465 5.408627 5.649678 6.115212 7.154207 6.765854 7.295781 8.193183 2.503733 5.016217 0.000000 5.056630 7.621522 7.830680 10.361089 9.555236 5.481715 6.867931 4.823071 4.225492 5.795353 5.542937 4.731529 5.150698 3.687407 5.539503 7.081198 3.451112 7.963197 3.915631 2.177109 3.438792 1.096181 9.281288 2.179316 5.597997 4.211997 3.662166 6.219707 5.741582 5.913695 4.776649 5.511939 4.619857 2.904277 3.645764 5.524940 6.127761 6.273404 7.258792 8.087387 8.056127 5.013424 2.510547 4.346746 0.000000 5.697284 0.995081 2.396176 6.360727 7.640226 3.621222 6.062700 4.373234 4.704746 3.304152 5.615735 7.002693 4.897029 6.149262 4.008841 1.973744 7.161977 5.328502 7.382951 7.496028 7.908345 8.015485 6.491039 8.213505 4.511265 5.315022 4.941455 3.908370 5.165921 3.191354 7.507189 7.665544 6.307114 6.822138 6.681584 4.813278 3.074931 4.077463 6.997618 4.619831 4.929180 7.434281 7.609753 8.329837 8.508586 0.000000 6.625044 8.046767 8.698895 11.040980 10.165952 6.317930 7.635795 6.045086 4.904604 6.870721 6.232690 5.466955 6.254689 4.535366 5.681575 7.867151 3.946158 8.669856 3.443578 3.445640 2.182338 2.182248 9.945416 1.095851 6.870335 5.834701 4.146070 7.595466 5.995273 6.347788 5.956661 5.942373 5.538835 4.309114 3.912930 5.225762 6.157173 6.583653 7.924266 8.521069 8.995964 4.347686 4.352750 2.514299 2.513480 8.836928 0.000000 6.753049 6.922096 8.458436 0.995480 2.410426 6.628479 4.391234 8.962907 9.700819 7.485489 5.704773 6.810585 6.274952 11.108397 9.988606 7.598973 8.164266 3.276100 8.679063 9.133366 10.011791 10.409163 1.966969 10.810670 9.600468 9.059317 9.237824 7.235592 5.897504 6.488867 6.956203 6.652995 11.697532 11.132012 11.725124 10.733429 9.147576 10.527355 4.393576 3.579540 3.498831 8.181040 9.004625 10.536664 11.200601 7.283040 11.855034 0.000000 C17H24N2O5 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 0 312.19229999999976 AuxInfo=1/0/N:14,15,24,21,22,19,20,8,12,18,9,17,11,10,23,13,16,7,6,4,5,1,2,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,15.3,16.3,17.3,21.1,22.1,24.1/rA:48O1OO1OO1NNCCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s6s8;s7;s11;s1s6s11;s9;s9;s2s3s10;s12;s7;s17;s17;s19;s20;s4s5s18;s21s22;s8;s8;s9;s10;s11;s6;s12;s12;s14;s14;s14;s15;s15;s15;s7;s18;s18;s19;s20;s21;s22;s2;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2489404 0.1679241 0.1126670 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 15928 LenP2D= 49207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.06D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 277 277 277 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1145.82258585901 -1145.57598561067 0.246600248338 -1146.13451912492 -0.558533514250 -1146.10386030602 0.030658818896 -1146.34225600826 -0.238395702236 -1146.41088574965 -0.068629741393 -1146.41207010705 -0.001184357399 -1146.41313349610 -0.001063389047 -1146.41318214293 -0.000048646828 -1146.41310153667 0.000080606254 -1146.41309592754 0.000005609130 -1146.41310276424 -0.000006836702 -1146.41310277168 -0.000000007435 -1146.41310284757 -0.000000075888 -1146.41310285655 -0.000000008979 -1146.41310285753 -0.000000000989 -1146.41310285759 -0.000000000054 -1146.41310285758 0.000000000004 -1146.41310286 18 1.140899913562e+03 -6.936504583693e+03 2.519565108446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307166. IVT= 271990 IEndB= 271990 NGot= 4160749568 MDV= 3294511043 LenX= 3294511043 LenY= 3294427658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049267. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.07D+02 7.19D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.26D+02 4.31D+00. 144 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 2.87D-01 6.96D-02. 144 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.14D-04 6.54D-04. 88 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.56D-08 9.28D-06. 10 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.36D-12 1.25D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 5.96D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 677 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.062 4.682 197.166 2.516 -4.483 175.319 384.093 -13.719 328.956 9.167 -15.333 371.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4397.100S 2017-04-15T00:36:01.000+02:00 -18.83104 -18.82556 -18.78335 -18.78274 -18.73518 -14.03469 -13.99128 -10.05505 -10.05333 -9.99983 -9.96788 -9.95244 -9.95116 -9.91684 -9.90882 -9.90750 -9.90709 -9.90685 -9.90596 -9.90270 -9.90245 -9.90088 -9.88240 -9.88021 -1.03458 -1.03278 -0.95507 -0.95361 -0.94980 -0.85622 -0.84259 -0.77934 -0.74024 -0.72466 -0.69789 -0.68468 -0.67459 -0.64027 -0.62302 -0.61085 -0.59556 -0.56579 -0.55796 -0.54685 -0.53678 -0.52409 -0.50335 -0.48954 -0.47469 -0.46088 -0.45547 -0.44015 -0.43548 -0.43310 -0.42676 -0.42474 -0.41527 -0.40423 -0.40071 -0.39840 -0.39221 -0.37787 -0.37388 -0.37325 -0.36544 -0.35945 -0.35848 -0.35535 -0.35208 -0.34735 -0.34165 -0.33592 -0.32611 -0.32011 -0.31976 -0.31188 -0.29922 -0.29569 -0.29449 -0.29103 -0.28723 -0.28297 -0.27808 -0.25259 -0.25157 -0.22752 -0.22342 -0.22141 -0.20910 -0.17651 -0.06730 -0.06330 -0.04106 -0.03906 -0.03094 0.01424 0.02568 0.05560 0.07416 0.08179 0.08381 0.08977 0.09303 0.09790 0.10945 0.11110 0.11459 0.11675 0.12159 0.12561 0.12733 0.13280 0.13752 0.14295 0.14838 0.15088 0.15142 0.15409 0.15800 0.16328 0.17202 0.17678 0.17929 0.18099 0.18350 0.18975 0.19380 0.19992 0.20299 0.20885 0.21697 0.21895 0.22450 0.23114 0.23429 0.23642 0.25311 0.25920 0.26341 0.27013 0.27491 0.27764 0.28271 0.28688 0.28990 0.30197 0.30935 0.31761 0.31869 0.32603 0.32910 0.33505 0.33885 0.34474 0.35225 0.35692 0.36258 0.37147 0.37587 0.37731 0.38019 0.38695 0.39912 0.40271 0.40681 0.41249 0.42056 0.42234 0.43390 0.44244 0.44529 0.44953 0.45216 0.46318 0.46723 0.47410 0.48244 0.48635 0.49499 0.50087 0.50840 0.51242 0.51996 0.53123 0.53617 0.55917 0.57079 0.57901 0.58664 0.58959 0.59341 0.60568 0.61420 0.62388 0.62619 0.63575 0.65299 0.66089 0.67925 0.69124 0.69725 0.71387 0.72792 0.74059 0.74576 0.75945 0.77249 0.77817 0.79250 0.79490 0.80667 0.81478 0.82085 0.83998 0.86021 0.87084 0.87760 0.88051 0.90017 0.90684 0.90777 0.90976 0.92882 0.94446 0.94692 0.96812 0.98308 0.99036 1.00845 1.01507 1.02853 1.04318 1.05385 1.06457 1.07232 1.07944 1.08626 1.09488 1.11650 1.13478 1.16025 1.16893 1.17147 1.18684 1.20320 1.21759 1.23081 1.23850 1.25343 1.27737 1.30327 1.32662 1.36449 1.37283 1.37480 1.40711 1.49611 1.51900 1.55477 1.58583 1.65843 1.66283 1.71542 1.77545 22.31727 22.36780 22.39694 22.47764 22.51219 22.53995 22.55550 22.58015 22.59570 22.61876 22.64447 22.65481 22.65947 22.67284 22.67952 22.68958 22.77937 31.50290 31.53033 41.43808 41.45331 41.50287 41.53298 41.58849 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 O N N C C 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 -0.260740 -0.448376 -0.213490 -0.407033 -0.240395 -0.396422 -0.369160 -0.407964 -0.018125 -0.145630 -0.170113 -0.656337 0.260755 -0.708421 -0.718620 0.131320 0.495965 -0.400611 -0.416681 -0.419368 -0.231192 -0.218284 0.174182 -0.252269 0.234995 0.238832 0.229299 0.291867 0.207511 0.327904 0.269339 0.206539 0.207356 0.214588 0.212739 0.215781 0.215348 0.219118 0.312031 0.222493 0.265331 0.231881 0.261624 0.224016 0.222077 0.390092 0.230189 0.386054 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N C C C C C C C C C C C C C C C C C -0.260740 -0.058285 -0.213490 -0.020978 -0.240395 -0.068518 -0.057130 0.065863 0.211174 0.146237 0.037398 -0.180458 0.260755 -0.073737 -0.068371 0.131320 0.495965 0.087213 -0.184800 -0.157743 -0.007176 0.003794 0.174182 -0.022081 0.00000 -8.79527110e-03 2.70481116e-01 1.81449343e+00 2.45061511e+02 4.68219568e+00 1.97165674e+02 2.51583132e+00 -4.48267633e+00 1.75318891e+02 -12.7706 -7.1614 -4.7155 -0.0010 -0.0009 -0.0005 6.0741 17.8777 24.1905 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 -7.9610 17.3532 23.7694 27.0852 32.5085 37.8095 44.2637 57.5215 68.7017 69.9803 86.7781 97.3558 109.4610 132.3888 166.9975 173.3385 193.7445 208.6343 219.8513 235.7449 247.2113 276.7060 284.2748 319.0128 349.0282 350.5173 367.1233 382.2115 402.7451 413.1090 435.2157 465.7077 486.9847 505.7683 514.2241 541.7898 565.6988 575.2311 582.0920 612.3467 617.4521 636.3156 639.6903 659.8142 704.3997 722.2436 747.9965 748.6282 770.9210 818.5419 822.9438 855.8783 864.3369 872.2781 899.9102 916.0526 923.8853 935.3066 959.8941 966.4759 977.3926 983.7895 990.2890 994.6903 998.0114 1026.1854 1034.7516 1050.7546 1061.2591 1084.8798 1110.1746 1124.0716 1130.4668 1154.3039 1170.9655 1174.6448 1177.3775 1188.2598 1190.8155 1210.0073 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