Gaussian 09 GINC-KIMIK2024 CBGUSER 000033920 EM64L-G09RevD.01 2-May-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 356.20179999999976 0 1 AuxInfo=1/0/N:16,26,27,11,23,21,22,17,18,19,20,24,25,14,12,13,15,10,8,9,6,7,1,2,3,4,5/E:(2,3)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)(23,24)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1,25.1/rA:47O1O1O1OOO1O1NNCCC3C3C3C3CC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s8s10;s2s9s10;s10;s3s8s9;s11;s14;s14;s4s8;s5s9;s17;s18;s21s22;s4s6;s5s7;s24;s25;s11;s11;s16;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8095.inp" -scrdir="/scratch/" chk=000033920.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033920 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 14 14 12 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 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 14 14 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 27 27 27 12 13 15 19 24 20 25 24 25 12 15 19 13 15 20 11 12 13 14 16 28 29 17 18 30 31 32 21 33 22 34 35 36 37 38 23 39 23 40 41 26 27 42 43 44 45 46 47 1.2314 1.2326 1.2353 1.4296 1.3635 1.4295 1.3636 1.2237 1.2237 1.4007 1.4118 1.4582 1.405 1.4133 1.4594 1.5465 1.533 1.5315 1.5451 1.5131 1.0981 1.0983 1.3886 1.3885 1.0926 1.0919 1.0967 1.3949 1.0847 1.3948 1.0847 1.0961 1.0957 1.0955 1.0961 1.395 1.0861 1.3947 1.0861 1.0861 1.4987 1.4986 1.0929 1.0938 1.0929 1.0938 1.0929 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 12 12 15 13 13 15 11 11 11 12 12 13 10 10 10 16 16 28 1 1 8 2 2 9 10 10 17 3 3 8 11 11 11 30 30 31 14 14 21 14 14 22 4 4 4 8 8 35 5 5 5 9 9 37 17 17 23 18 18 23 21 21 22 4 4 6 5 5 7 24 24 24 42 42 43 25 25 25 45 45 46 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 15 19 19 15 20 20 12 13 14 13 14 14 16 28 29 28 29 29 8 10 10 9 10 10 17 18 18 8 9 9 30 31 32 31 32 32 21 33 33 22 34 34 8 35 36 35 36 36 9 37 38 37 38 38 23 39 39 23 40 40 22 41 41 6 26 26 7 27 27 42 43 44 43 44 44 45 46 47 46 47 47 115.3946 115.3987 124.7225 118.0131 116.9573 125.4659 117.0222 117.5105 108.9234 107.8348 107.4685 110.5187 109.8666 112.112 111.063 111.0351 110.8593 108.9918 108.7531 105.9777 124.2017 122.4048 113.3518 123.9232 121.8384 114.1218 119.5445 119.5382 120.9174 122.5128 122.8139 114.6341 113.7759 114.0755 108.6676 107.7113 106.0894 105.946 119.5347 122.853 117.5996 119.5422 122.4676 117.9838 108.5586 109.3979 109.7983 109.5423 110.008 109.5178 108.5616 109.462 109.5501 110.3512 109.634 109.2664 119.9972 120.0411 119.961 120.0059 120.0168 119.9769 120.0026 119.9916 120.0057 126.4128 109.5235 124.0637 126.4095 109.5214 124.0691 109.8285 109.3664 109.828 108.5741 110.6514 108.5588 109.3665 109.8238 109.8263 108.5867 108.5638 110.6405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 19 19 25 25 25 20 20 15 15 19 19 12 12 19 19 12 12 12 15 15 15 15 15 20 20 13 13 20 20 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 11 11 13 13 14 14 11 11 12 12 14 14 11 11 12 12 13 13 10 10 10 28 28 28 29 29 29 10 10 18 18 10 10 17 17 14 14 33 33 14 14 34 34 17 17 39 39 18 18 40 40 4 4 4 6 6 6 5 5 5 7 7 7 4 4 4 4 4 5 5 5 5 5 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 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 19 19 19 24 24 20 20 20 25 25 12 12 12 12 15 15 15 15 19 19 19 19 19 19 13 13 13 13 15 15 15 15 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 27 27 8 35 36 6 26 9 37 38 7 27 1 10 1 10 3 9 3 9 4 35 36 4 35 36 2 10 2 10 3 8 3 8 5 37 38 5 37 38 16 28 29 16 28 29 16 28 29 1 8 1 8 1 8 2 9 2 9 2 9 17 18 17 18 17 18 30 31 32 30 31 32 30 31 32 21 33 21 33 22 34 22 34 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 41 42 43 44 42 43 44 45 46 47 45 46 47 178.3767 -62.1314 58.0815 -0.0097 -179.9768 178.3771 -61.109 58.6827 -0.0018 -179.9813 158.3166 -23.9887 -15.1091 162.5856 176.2948 -5.9256 -10.2166 167.5631 90.1048 -29.2968 -149.7304 -83.835 156.7635 36.3299 -172.3394 11.531 8.112 -168.0176 -169.4239 12.804 10.1228 -167.6494 90.099 -29.8625 -150.2591 -89.4865 150.5521 30.1555 -59.6801 178.871 61.3457 60.2898 -61.1591 -178.6844 -178.6601 59.891 -57.6343 -18.2107 164.0475 -136.5057 45.7525 99.2597 -78.4821 24.9176 -158.8626 143.8753 -39.905 -93.1875 83.0322 91.6588 -88.3224 -26.714 153.3048 -150.0188 30.0 -60.6837 63.4379 -178.6204 61.9543 -173.9241 -55.9825 177.0594 -58.819 59.1226 -179.9845 -1.3147 -0.0036 178.6662 179.9895 0.9339 0.0086 -179.0471 -0.0042 179.6957 -178.7433 0.9566 -0.0058 -179.7843 179.092 -0.6866 0.007 179.8849 -179.6932 0.1847 -0.0019 -179.8799 179.7767 -0.1012 61.0131 -179.9312 -60.8946 -118.955 0.1007 119.1373 -179.6694 61.2624 -60.6276 0.3506 -118.7177 119.3923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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= 20503 NPrTT= 105738 LenC2= 17380 LenP2D= 53348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.49D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00052 0.00155 0.00179 0.00265 0.00507 0.00601 0.00654 0.00666 0.00809 0.01010 0.01386 0.01415 0.01503 0.01705 0.02152 0.02157 0.02160 0.02166 0.02175 0.02211 0.02225 0.02318 0.02362 0.02693 0.02913 0.03702 0.03921 0.04090 0.04274 0.04724 0.04890 0.05522 0.05816 0.05835 0.06837 0.07060 0.07113 0.07191 0.07256 0.07341 0.07526 0.07571 0.07671 0.08658 0.09076 0.10956 0.11933 0.12426 0.13697 0.14014 0.15519 0.15761 0.15936 0.15950 0.15994 0.16002 0.16004 0.16015 0.16025 0.16043 0.16130 0.16324 0.16351 0.16568 0.16805 0.17890 0.21636 0.22019 0.22166 0.22507 0.23084 0.23562 0.23747 0.24033 0.24685 0.24856 0.25052 0.25102 0.25203 0.25274 0.25692 0.25841 0.26469 0.26531 0.28222 0.28758 0.29147 0.30107 0.30316 0.32121 0.32437 0.33015 0.33658 0.33911 0.34030 0.34105 0.34141 0.34181 0.34240 0.34372 0.34415 0.34438 0.34498 0.34527 0.34632 0.34747 0.34894 0.35028 0.35264 0.35270 0.35392 0.35733 0.36592 0.37453 0.38530 0.39249 0.40870 0.41957 0.42456 0.42766 0.43055 0.43770 0.44768 0.46325 0.46756 0.48219 0.48982 0.50168 0.54415 0.87513 0.88943 0.90034 0.91188 0.93264 RFO step: Lambda=-5.59858802D-09. 1 2 0.00117354 0.00000073 0.00000043 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 2.37244 2.37187 2.36857 2.80830 2.66687 2.80462 2.67656 2.35913 2.35534 2.68590 2.68104 2.76043 2.68921 2.67997 2.76739 2.95211 2.91053 2.89834 2.96475 2.91461 2.08635 2.08511 2.68248 2.67812 2.08711 2.08711 2.08743 2.66582 2.07056 2.67134 2.06809 2.07709 2.08005 2.07658 2.08033 2.67189 2.07016 2.66808 2.07023 2.07005 2.85422 2.85312 2.08879 2.07840 2.08120 2.07780 2.08820 2.08237 2.02020 2.02875 2.17609 2.07384 2.02984 2.18107 2.06926 2.03193 1.92329 1.91319 1.91178 1.96999 1.84917 1.89472 1.99915 1.86680 1.87449 1.92195 1.91525 1.88199 2.10478 2.14039 2.03406 2.10087 2.14150 2.03894 2.06901 2.13416 2.07937 2.12873 2.12572 2.02745 1.94941 1.94736 1.91395 1.90373 1.87206 1.87430 2.10193 2.09367 2.08756 2.09760 2.11265 2.07286 1.86998 1.89829 1.90525 1.89056 1.93383 1.96331 1.87505 1.89028 1.90414 1.88365 1.93953 1.96829 2.09983 2.08642 2.09693 2.10357 2.08351 2.09611 2.08407 2.09973 2.09939 2.14105 1.92269 2.21940 2.14380 1.91788 2.22150 1.90580 1.91397 1.93553 1.89565 1.88155 1.93051 1.91457 1.90627 1.93367 1.90161 1.92825 1.87878 2.59678 -1.64638 0.50168 0.08689 -3.04469 2.37140 -1.88131 0.26713 0.12304 -3.01552 2.97193 -0.26275 -0.07734 2.97117 3.10385 -0.09129 -0.12796 2.96008 1.71097 -0.33414 -2.49548 -1.34595 2.89212 0.73078 -3.03208 0.17352 0.15755 -2.92003 -3.05510 0.13995 0.03938 -3.04876 1.67727 -0.35758 -2.52418 -1.42037 2.82798 0.66137 -1.08593 3.06242 1.04597 1.09231 -1.04252 -3.05897 -3.11368 1.03468 -0.98177 -0.54930 2.68745 -2.69463 0.54212 1.51728 -1.52915 0.55597 -2.65125 2.70692 -0.50031 -1.53172 1.54425 1.16210 -1.94052 -0.91210 2.26847 -3.03252 0.14805 -1.07755 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-0.00014 -0.00022 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00007 -0.00004 0.00002 0.00005 0.00008 0.00013 -0.00001 0.00004 -0.00001 0.00000 -0.00005 -0.00003 0.00000 0.00000 -0.00004 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00328 0.00301 0.00316 0.00333 0.00306 0.00322 0.00065 0.00066 0.00063 0.00063 0.00065 0.00062 2.37245 2.37189 2.36858 2.80815 2.66700 2.80470 2.67643 2.35911 2.35538 2.68590 2.68099 2.76051 2.68916 2.68002 2.76735 2.95211 2.91052 2.89835 2.96476 2.91462 2.08635 2.08511 2.68247 2.67812 2.08712 2.08712 2.08743 2.66582 2.07056 2.67134 2.06809 2.07709 2.08006 2.07658 2.08033 2.67189 2.07016 2.66808 2.07023 2.07005 2.85418 2.85312 2.08881 2.07842 2.08116 2.07780 2.08819 2.08238 2.02027 2.02871 2.17610 2.07384 2.02981 2.18108 2.06930 2.03189 1.92326 1.91317 1.91181 1.97004 1.84913 1.89473 1.99912 1.86682 1.87450 1.92195 1.91525 1.88200 2.10478 2.14037 2.03408 2.10088 2.14145 2.03898 2.06902 2.13417 2.07936 2.12874 2.12568 2.02748 1.94941 1.94736 1.91396 1.90373 1.87206 1.87430 2.10193 2.09367 2.08756 2.09761 2.11265 2.07285 1.87006 1.89828 1.90527 1.89048 1.93381 1.96330 1.87501 1.89028 1.90410 1.88366 1.93959 1.96831 2.09984 2.08642 2.09693 2.10356 2.08350 2.09611 2.08406 2.09973 2.09939 2.14105 1.92270 2.21939 2.14381 1.91795 2.22141 1.90569 1.91399 1.93563 1.89546 1.88165 1.93057 1.91458 1.90626 1.93369 1.90159 1.92822 1.87880 2.59503 -1.64818 0.49989 0.08722 -3.04432 2.37185 -1.88087 0.26756 0.12294 -3.01563 2.97176 -0.26288 -0.07732 2.97122 3.10421 -0.09091 -0.12778 2.96028 1.71113 -0.33398 -2.49525 -1.34562 2.89245 0.73118 -3.03214 0.17341 0.15731 -2.92033 -3.05533 0.13970 0.03934 -3.04882 1.67785 -0.35697 -2.52363 -1.41996 2.82841 0.66175 -1.08596 3.06240 1.04593 1.09232 -1.04251 -3.05898 -3.11367 1.03469 -0.98178 -0.54951 2.68720 -2.69482 0.54189 1.51707 -1.52940 0.55627 -2.65089 2.70720 -0.49996 -1.53143 1.54459 1.16197 -1.94072 -0.91219 2.26830 -3.03266 0.14783 -1.07757 1.05836 3.13274 1.02701 -3.12024 -1.04586 3.09605 -1.05120 1.02318 -3.10090 0.04737 0.00305 -3.13187 3.09992 -0.02792 -0.00255 -3.13039 -0.00215 3.14096 3.13279 -0.00729 0.00117 -3.13735 3.12932 -0.00920 0.00072 -3.14110 3.14079 -0.00103 -0.00023 3.14159 3.13826 -0.00310 1.42465 -2.78363 -0.64634 -1.70631 0.36859 2.50589 -2.87510 1.32501 -0.74166 0.26968 -1.81340 2.40312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.005813 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.016549e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 14 14 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 27 27 27 12 13 15 19 24 20 25 24 25 12 15 19 13 15 20 11 12 13 14 16 28 29 17 18 30 31 32 21 33 22 34 35 36 37 38 23 39 23 40 41 26 27 42 43 44 45 46 47 1.2554 1.2551 1.2534 1.4861 1.4112 1.4841 1.4164 1.2484 1.2464 1.4213 1.4187 1.4608 1.4231 1.4182 1.4644 1.5622 1.5402 1.5337 1.5689 1.5423 1.1041 1.1034 1.4195 1.4172 1.1045 1.1045 1.1046 1.4107 1.0957 1.4136 1.0944 1.0991 1.1007 1.0989 1.1009 1.4139 1.0955 1.4119 1.0955 1.0954 1.5104 1.5098 1.1053 1.0998 1.1013 1.0995 1.105 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 20 12 12 15 13 13 15 11 11 11 12 12 13 10 10 10 16 16 28 1 1 8 2 2 9 10 10 17 3 3 8 11 11 11 30 30 31 14 14 21 14 14 22 4 4 4 8 8 35 5 5 5 9 9 37 17 17 23 18 18 23 21 21 22 4 4 6 5 5 7 24 24 24 42 42 43 25 25 25 45 45 46 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 15 19 19 15 20 20 12 13 14 13 14 14 16 28 29 28 29 29 8 10 10 9 10 10 17 18 18 8 9 9 30 31 32 31 32 32 21 33 33 22 34 34 8 35 36 35 36 36 9 37 38 37 38 38 23 39 39 23 40 40 22 41 41 6 26 26 7 27 27 42 43 44 43 44 44 45 46 47 46 47 47 115.7491 116.2386 124.6806 118.8221 116.301 124.966 118.5599 116.4209 110.1964 109.6179 109.5372 112.8719 105.9494 108.5597 114.5429 106.96 107.4002 110.1198 109.7359 107.8302 120.5949 122.6352 116.5428 120.3712 122.6989 116.8224 118.5457 122.2784 119.1389 121.9675 121.7946 116.1643 111.693 111.5755 109.6615 109.0757 107.2609 107.3894 120.4319 119.9584 119.6086 120.1837 121.0459 118.7659 107.1417 108.7639 109.1626 108.3209 110.8005 112.4895 107.4326 108.3053 109.099 107.9252 111.1272 112.7749 120.3113 119.5433 120.1453 120.5256 119.3762 120.098 119.4083 120.3057 120.286 122.673 110.162 127.1622 122.8309 109.8862 127.2826 109.1941 109.6623 110.8978 108.6127 107.8047 110.6099 109.6969 109.221 110.791 108.954 110.4804 107.6464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 19 19 25 25 25 20 20 15 15 19 19 12 12 19 19 12 12 12 15 15 15 15 15 20 20 13 13 20 20 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 11 11 13 13 14 14 11 11 12 12 14 14 11 11 12 12 13 13 10 10 10 28 28 28 29 29 29 10 10 18 18 10 10 17 17 14 14 33 33 14 14 34 34 17 17 39 39 18 18 40 40 4 4 4 6 6 6 5 5 5 7 7 4 4 4 4 4 5 5 5 5 5 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 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 19 19 19 24 24 20 20 20 25 25 12 12 12 12 15 15 15 15 19 19 19 19 19 19 13 13 13 13 15 15 15 15 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 27 8 35 36 6 26 9 37 38 7 27 1 10 1 10 3 9 3 9 4 35 36 4 35 36 2 10 2 10 3 8 3 8 5 37 38 5 37 38 16 28 29 16 28 29 16 28 29 1 8 1 8 1 8 2 9 2 9 2 9 17 18 17 18 17 18 30 31 32 30 31 32 30 31 32 21 33 21 33 22 34 22 34 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 41 42 43 44 42 43 44 45 46 47 45 46 148.7843 -94.3308 28.7443 4.9782 -174.4481 135.8712 -107.7909 15.3054 7.0497 -172.7765 170.2793 -15.0542 -4.431 170.2355 177.8375 -5.2308 -7.3318 169.5999 98.0313 -19.1448 -142.9807 -77.1175 165.7064 41.8704 -173.7254 9.9421 9.0272 -167.3053 -175.0441 8.0184 2.2563 -174.6812 96.1002 -20.4876 -144.6247 -81.3811 162.0311 37.894 -62.2194 175.4637 59.9299 62.5848 -59.7321 -175.2659 -178.4006 59.2826 -56.2512 -31.4726 153.9795 -154.3911 31.061 86.9339 -87.6141 31.8548 -151.9054 155.0949 -28.6654 -87.7608 88.4789 66.5832 -111.1835 -52.2597 129.9737 -173.7507 8.4827 -61.7389 60.6413 179.4944 58.845 -178.7748 -59.9217 177.3918 -60.2281 58.625 -177.6643 2.7164 0.1739 -179.4454 177.6082 -1.6066 -0.1457 -179.3605 -0.1226 179.9637 179.498 -0.4157 0.0666 -179.7567 179.2992 -0.5241 0.0411 -179.9725 179.9543 -0.0593 -0.0132 180.0003 179.8089 -0.1776 81.4384 -159.6625 -37.2136 -97.9556 20.9435 143.3924 -164.7685 75.8795 -42.5303 15.415 -103.937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.20179999999976 AuxInfo=1/0/N:16,26,27,11,23,21,22,17,18,19,20,24,25,14,12,13,15,10,8,9,6,7,1,2,3,4,5/E:(2,3)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)(23,24)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1,25.1/rA:47O1O1O1OOO1O1NNCCC3C3C3C3CC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s8s10;s2s9s10;s10;s3s8s9;s11;s14;s14;s4s8;s5s9;s17;s18;s21s22;s4s6;s5s7;s24;s25;s11;s11;s16;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.508385 0.000000 4.636368 4.655002 0.000000 3.262853 5.945285 3.289256 0.000000 6.230312 3.393622 3.252507 6.178204 0.000000 4.856028 8.096954 4.740860 2.310280 7.929803 0.000000 8.121955 4.855079 4.750588 7.603274 2.310281 9.369298 0.000000 2.327539 4.046632 2.322473 2.344572 4.434864 4.152607 6.309129 0.000000 3.979532 2.329404 2.327097 4.219181 2.345511 6.233884 4.153828 2.377835 0.000000 2.426826 2.420028 4.080100 4.561187 4.358406 6.435407 6.380176 2.452407 2.465446 0.000000 2.755232 2.742060 5.541616 5.528824 5.554503 7.424390 7.399521 3.757431 3.739841 1.546503 0.000000 1.231382 3.602747 3.614106 3.159515 5.011462 4.977144 6.958202 1.400731 2.804785 1.532968 2.505861 0.000000 3.571152 1.232569 3.622232 4.849073 3.150456 6.930744 4.963528 2.833327 1.404987 1.531550 2.487601 2.518236 0.000000 3.326509 3.308810 4.484449 5.402286 4.518910 6.926332 6.755427 3.138171 3.235686 1.545064 2.492675 2.519330 2.552320 0.000000 3.601840 3.631730 1.235255 3.094023 3.157203 4.915072 4.943095 1.411838 1.413296 2.872901 4.310540 2.491632 2.505121 3.474357 0.000000 2.949288 3.000326 5.865303 5.393927 6.046121 7.451135 7.573105 4.122166 4.058378 2.522504 1.513078 2.953655 2.937539 3.853577 4.657501 0.000000 3.301962 4.651597 4.934019 5.395130 5.581770 6.510459 7.868930 3.387483 4.250922 2.535997 3.316081 2.827179 3.783826 1.388596 4.064999 4.650527 0.000000 4.667693 3.277689 4.991996 6.531682 4.113627 8.083959 6.300394 4.194303 3.568472 2.535848 3.284503 3.770361 2.894479 1.388516 4.120111 4.643766 2.416089 0.000000 2.806960 5.490230 2.756757 1.429582 5.569175 2.720289 7.315476 1.458201 3.699596 3.788032 4.956375 2.450931 4.286330 4.298006 2.446672 5.216848 4.142218 5.423666 0.000000 5.403547 2.774633 2.776234 5.224222 1.429482 7.193310 2.720319 3.705154 1.459397 3.802210 4.923635 4.253560 2.442744 4.440345 2.456153 5.108491 5.534841 4.408426 4.869773 0.000000 4.646269 5.678368 5.786574 6.533548 6.201120 7.370470 8.507733 4.576995 5.295879 3.820624 4.522877 4.196811 4.908304 2.404918 5.097388 5.941318 1.394910 2.789730 5.185995 6.433864 0.000000 5.698303 4.620547 5.835944 7.499336 4.921302 8.791183 7.082081 5.202348 4.765396 3.820436 4.499722 4.882068 4.260455 2.404820 5.141307 5.935952 2.789778 1.394772 6.257045 5.494858 2.415949 0.000000 5.689629 5.665571 6.191954 7.500223 5.914700 8.471928 8.154559 5.361271 5.510403 4.321922 5.008166 5.053109 5.099761 2.776858 5.562098 6.488675 2.416093 2.415798 6.155551 6.416575 1.394992 1.394668 0.000000 4.302486 7.308574 4.264691 1.363478 7.355196 1.223714 8.682242 3.602047 5.526929 5.853317 6.778124 4.396356 6.206591 6.587980 4.318771 6.617463 6.394466 7.745234 2.361062 6.451986 7.426712 8.616980 8.475710 0.000000 7.552972 4.397830 4.240653 7.273854 1.363555 8.973972 1.223674 5.715256 3.603198 5.679898 6.791732 6.343358 4.384387 5.830532 4.373268 7.193093 6.900363 5.280777 6.769449 2.361094 7.429110 5.955078 7.008097 8.388168 0.000000 5.161434 7.933263 5.183425 2.339028 8.125070 2.407930 9.163163 4.670056 6.287936 6.762164 7.528330 5.347250 6.953796 7.708959 5.246153 7.078021 7.653310 8.854382 3.667314 7.059247 8.772571 9.837747 9.801117 1.498716 9.055967 0.000000 8.448402 5.350046 5.126174 8.309447 2.338990 9.828038 2.407881 6.604504 4.670895 6.453897 7.585233 7.218948 5.336088 6.257251 5.326001 8.207911 7.225913 5.463737 7.618564 3.667203 7.481201 5.797166 6.831015 9.383547 1.498634 10.187977 0.000000 3.838568 2.573817 6.140566 6.523007 5.564002 8.442772 7.340156 4.608639 4.126439 2.194644 1.098056 3.473879 2.746113 2.736487 4.937272 2.139278 3.733636 3.061822 5.896048 5.105983 4.728762 4.218517 4.928358 7.802374 6.708924 8.555326 7.395005 0.000000 2.624977 3.819449 6.146593 5.761674 6.451909 7.429065 8.399751 4.131054 4.602239 2.192588 1.098271 2.767067 3.458695 2.715245 4.940088 2.136374 3.089131 3.666848 5.121012 5.880997 4.227087 4.665921 4.897190 6.899382 7.730348 7.714719 8.442848 1.753808 0.000000 3.637977 2.418946 5.645217 5.527627 5.508863 7.730820 6.790719 4.273172 3.674623 2.822461 2.194547 3.369515 2.626056 4.238658 4.495860 1.092558 5.239567 4.828288 5.462514 4.478597 6.518490 6.192668 6.923722 6.801730 6.540791 7.153441 7.653032 2.538061 3.078737 0.000000 2.347973 3.744088 5.700414 4.649622 6.444256 6.645826 7.965411 3.797825 4.247022 2.848074 2.197595 2.672589 3.400520 4.242248 4.546792 1.091851 4.814514 5.248330 4.657028 5.389717 6.173680 6.517545 6.911114 5.784149 7.624551 6.163558 8.706055 3.081119 2.518957 1.763984 0.000000 3.749612 3.754626 6.961493 6.353161 6.986613 8.346343 8.437980 5.181864 5.107119 3.466475 2.134126 3.949216 3.913184 4.624567 5.751887 1.096721 5.356524 5.324898 6.218104 6.084259 6.569688 6.543872 7.086991 7.517807 8.086333 7.902303 9.072296 2.425987 2.442947 1.749466 1.747253 0.000000 2.631296 5.133554 5.019458 4.811655 6.206767 5.772877 8.448393 3.148900 4.570354 2.773006 3.436378 2.505883 4.169950 2.176883 4.154156 4.567351 1.084661 3.414372 3.618188 5.961076 2.127012 3.873607 3.382143 5.701808 7.556405 6.959236 8.008331 4.103425 3.017360 5.276099 4.495875 5.263392 0.000000 5.138465 2.599550 5.112461 6.882906 3.593577 8.626962 5.603515 4.563251 3.353055 2.766089 3.377770 4.170442 2.584405 2.172956 4.241389 4.550152 3.412092 1.084740 5.916713 3.918608 3.873911 2.131169 3.384687 8.165078 4.649864 9.158174 4.893467 2.938132 4.011729 4.511279 5.290624 5.202122 4.334941 0.000000 2.518223 5.994531 3.759539 2.070238 6.389835 2.722923 8.267141 2.096893 4.469255 3.961938 4.951264 2.555809 4.800959 4.307391 3.333914 5.313597 3.839681 5.556005 1.096063 5.755688 4.830718 6.281701 5.974486 2.655560 7.647006 4.020103 8.413029 5.934567 4.875774 5.764246 4.700219 6.219653 3.086016 6.196149 0.000000 3.826455 6.016163 2.418354 2.074928 5.461701 2.673523 7.160352 2.102430 3.977650 4.453487 5.773900 3.315626 4.800064 4.714313 2.583095 6.153379 4.502201 5.680979 1.095686 4.960563 5.333188 6.359595 6.207259 2.632015 6.574939 4.009336 7.304028 6.631084 5.974026 6.326384 5.676115 7.184384 4.111850 6.193790 1.790069 0.000000 5.770958 2.399878 3.794116 5.874250 2.070553 7.978740 2.709790 4.410806 2.107631 4.071954 4.897834 4.703562 2.556538 4.871236 3.329380 4.891417 6.094859 4.755932 5.649716 1.095540 7.043542 5.923033 6.969728 7.137705 2.648782 7.603082 4.016461 4.942843 5.944173 4.087837 5.295643 5.758855 6.536981 4.071965 6.495547 5.877111 0.000000 5.777160 3.745680 2.464449 4.946649 2.072052 6.821472 2.678505 3.883820 2.099090 4.553779 5.723655 4.685792 3.310182 5.258785 2.559702 5.758080 6.219671 5.360114 4.796814 1.096071 7.137372 6.402131 7.217463 6.055643 2.632714 6.544012 4.007782 6.031738 6.643614 5.110926 5.868758 6.763554 6.525942 4.962646 5.796792 4.775021 1.787178 0.000000 5.072213 6.695440 6.408920 6.851757 7.147022 7.368348 9.453152 5.147052 6.184094 4.689421 5.331085 4.812323 5.867710 3.390639 5.808072 6.696846 2.154614 3.875843 5.491595 7.361150 1.086122 3.399902 2.153835 7.585038 8.370900 8.981049 8.389627 5.622331 4.876927 7.359585 6.814383 7.288088 2.441300 4.959954 4.964019 5.586132 8.022277 7.990116 0.000000 6.714084 5.044916 6.487010 8.428364 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20.8554 -9.5752 -27.7571 -21.2088 38.5896 -30.0291 -6565.5766 -4880.4054 -2037.9448 204.9472 -466.6192 273.9811 -47.3646 -56.0679 -52.6763 -1886.8391 -1616.8187 -980.9638 -14.9589 -93.7102 -15.5949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.20179999999976 AuxInfo=1/0/N:16,26,27,11,23,21,22,17,18,19,20,24,25,14,12,13,15,10,8,9,6,7,1,2,3,4,5/E:(2,3)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)(23,24)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1,25.1/rA:47O1O1O1OOO1O1NNCCC3C3C3C3CC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s8s10;s2s9s10;s10;s3s8s9;s11;s14;s14;s4s8;s5s9;s17;s18;s21s22;s4s6;s5s7;s24;s25;s11;s11;s16;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.747330 0.000000 4.662273 4.660786 0.000000 3.450983 6.006543 3.146405 0.000000 6.251038 3.521623 3.144498 6.044065 0.000000 5.295029 7.969569 4.012827 2.335020 7.143566 0.000000 7.877770 5.431949 3.678021 6.647360 2.339621 7.293918 0.000000 2.326512 4.110004 2.338115 2.371054 4.364475 4.078490 5.700465 0.000000 4.096780 2.325223 2.335664 4.204366 2.376867 5.874336 4.003833 2.408003 0.000000 2.456392 2.451049 4.186235 4.634805 4.455935 6.568963 6.448881 2.519678 2.519359 0.000000 2.867383 2.850953 5.605034 5.558033 5.734768 7.669559 7.716564 3.806068 3.790411 1.562191 0.000000 1.255443 3.707679 3.652242 3.276926 5.001629 5.194001 6.672952 1.421318 2.856886 1.540185 2.544395 0.000000 3.704619 1.255141 3.653247 4.875367 3.263186 6.791769 5.195267 2.866396 1.423068 1.533735 2.530152 2.561403 0.000000 3.199431 3.248882 4.703234 5.550454 4.562699 7.133740 6.760408 3.244388 3.298690 1.568877 2.557549 2.482241 2.519027 0.000000 3.638311 3.642060 1.253395 3.035883 3.087249 4.497284 4.288024 1.418745 1.418182 2.943280 4.352245 2.515502 2.519831 3.611325 0.000000 3.277274 3.268752 5.900678 5.403175 6.314961 7.688324 8.002721 4.202856 4.169432 2.611686 1.542345 3.105681 3.094415 3.967486 4.713700 0.000000 3.126110 4.595405 5.586547 5.921216 5.842462 7.326137 7.983847 3.834299 4.551540 2.569977 3.151832 2.935737 3.841312 1.419505 4.560697 4.581976 0.000000 4.550192 3.251300 4.901614 6.450811 3.903669 7.867309 6.210500 4.080000 3.434949 2.616213 3.604153 3.669496 2.832223 1.417198 3.990331 4.971811 2.445929 0.000000 2.773165 5.557047 2.744817 1.486087 5.444123 2.747833 6.413793 1.460757 3.722539 3.863864 5.007741 2.481087 4.321240 4.437150 2.446057 5.271673 4.692386 5.311586 0.000000 5.554774 2.771502 2.741655 5.201335 1.484141 6.636037 2.766713 3.732585 1.464437 3.858542 4.995830 4.319815 2.482402 4.473398 2.450315 5.263197 5.803915 4.217898 4.883232 0.000000 4.436073 5.617613 6.488042 7.067338 6.465221 8.205340 8.632807 4.989817 5.598740 3.878738 4.433652 4.275758 4.972176 2.456340 5.597297 5.918363 1.410689 2.824197 5.724974 6.708139 0.000000 5.530692 4.587514 5.910384 7.516336 4.790547 8.691167 7.029928 5.180936 4.738817 3.909876 4.765835 4.808457 4.243970 2.453820 5.144811 6.225664 2.819180 1.413612 6.241661 5.399157 2.439877 0.000000 5.492488 5.621429 6.635856 7.795361 6.022145 8.851824 8.212020 5.571971 5.682813 4.410972 5.111406 5.060737 5.140737 2.843286 5.851702 6.634140 2.449996 2.453408 6.428593 6.543078 1.413902 1.411886 0.000000 4.752112 7.274387 3.738606 1.411248 6.844273 1.248400 7.051683 3.605345 5.306219 5.997142 6.967349 4.637134 6.153399 6.809735 4.042563 6.786726 7.125068 7.624947 2.454035 6.100108 8.169846 8.608956 8.861607 0.000000 7.382694 4.875879 3.530295 6.636462 1.416376 7.365952 1.246390 5.295566 3.551327 5.790427 7.111228 6.154801 4.618953 5.865460 3.934888 7.618696 7.070353 5.163830 6.137640 2.463233 7.600554 5.873633 7.076816 7.190102 0.000000 5.698467 7.873926 4.643414 2.396302 7.609445 2.473422 7.541059 4.684625 6.043466 6.879210 7.678627 5.605642 6.879919 7.900661 4.966010 7.207362 8.316575 8.726763 3.771330 6.676300 9.454466 9.817430 10.155056 1.510387 7.888525 0.000000 8.137066 5.822215 4.472619 7.602378 2.395921 8.080743 2.472408 6.121013 4.626619 6.542312 7.915135 6.945552 5.555043 6.260498 4.893227 8.639947 7.330657 5.335074 6.888253 3.771716 7.586679 5.686323 6.847770 8.101116 1.509806 8.956674 0.000000 3.916564 2.594536 6.183892 6.530849 5.740287 8.614798 7.829914 4.631070 4.129420 2.159998 1.104050 3.476347 2.724061 2.740258 4.949424 2.183860 3.457814 3.426638 5.929902 5.127148 4.531105 4.508101 4.978709 7.933526 7.151877 8.641171 7.883910 0.000000 2.624305 3.900799 6.196388 5.803764 6.565227 7.814318 8.586823 4.149276 4.627088 2.165375 1.103393 2.747377 3.467245 2.721392 4.959285 2.178453 2.774026 3.947441 5.153403 5.924809 4.008745 4.893114 4.926226 7.189939 7.929053 7.983209 8.630736 1.783935 0.000000 3.998174 2.717774 5.664303 5.524120 5.817573 7.825410 7.359312 4.360850 3.789392 2.906687 2.204075 3.538796 2.800312 4.341881 4.548780 1.104452 5.218295 5.115326 5.521464 4.648484 6.534151 6.453935 7.072143 6.865519 7.074629 7.164332 8.200300 2.541190 3.107803 0.000000 2.716792 3.982958 5.654260 4.612006 6.620329 6.904573 8.145923 3.817646 4.310426 2.896460 2.202601 2.799443 3.517416 4.317676 4.536394 1.104452 4.779238 5.468303 4.647355 5.503718 6.171453 6.719291 7.024951 5.961652 7.845557 6.328931 8.906371 3.111163 2.541969 1.799151 0.000000 4.054896 4.052334 7.005106 6.360991 7.301641 8.649054 9.014571 5.262879 5.233274 3.553335 2.178413 4.089513 4.082002 4.735244 5.816888 1.104622 5.194301 5.723925 6.269352 6.264662 6.454682 6.888423 7.211463 7.725759 8.624927 8.074066 9.630584 2.517396 2.502866 1.778766 1.780234 0.000000 2.447569 5.052098 5.836352 5.570247 6.543118 7.030386 8.581433 3.779735 4.937552 2.750546 3.053935 2.701366 4.224142 2.183787 4.786401 4.298139 1.095694 3.441177 4.440117 6.308665 2.172083 3.914828 3.439254 6.780325 7.767381 7.930285 8.145878 3.616075 2.392884 5.101365 4.306200 4.839900 0.000000 5.064078 2.613106 4.642138 6.561695 3.051236 8.031392 5.390614 4.240335 2.946348 2.846286 3.853066 4.013357 2.444502 2.192229 3.802270 5.023871 3.447476 1.094386 5.571144 3.417915 3.918276 2.164474 3.434316 7.715745 4.356504 8.708169 4.635145 3.566386 4.453521 4.927092 5.594938 5.816254 4.360103 0.000000 2.327348 6.053833 3.792886 2.113631 6.293047 3.156070 7.437113 2.085986 4.492057 4.019792 4.978003 2.528213 4.821550 4.460877 3.347712 5.315454 4.386884 5.509355 1.099150 5.772851 5.382080 6.328473 6.280677 2.985732 7.073734 4.293717 7.732136 5.959404 4.885294 5.772551 4.625045 6.211645 3.927926 5.957032 0.000000 3.742377 6.077063 2.471131 2.119880 5.300480 2.376339 6.061918 2.118334 4.019177 4.547503 5.849259 3.330328 4.845413 4.872665 2.622797 6.232837 5.135627 5.525992 1.100712 4.979111 5.977720 6.315432 6.523880 2.536384 5.785822 3.980134 6.390526 6.687810 6.021070 6.411998 5.683776 7.260364 5.038419 5.753334 1.829006 0.000000 5.988940 2.289829 3.790429 5.960584 2.105867 7.577322 3.334004 4.467188 2.083909 4.049110 4.905080 4.785250 2.524337 4.751911 3.339945 5.063186 6.148748 4.442354 5.720222 1.098880 7.072625 5.657237 6.870634 6.939269 3.088965 7.397255 4.356626 4.854999 5.929763 4.298381 5.476832 5.959226 6.666165 3.523325 6.545478 5.942205 0.000000 5.972474 3.710943 2.477209 4.943711 2.117489 6.204656 2.305037 3.965867 2.125708 4.625492 5.762637 4.793961 3.342056 5.357464 2.611612 5.833228 6.618283 5.210715 4.873133 1.100863 7.561586 6.370178 7.460312 5.648468 2.500059 6.070170 3.963524 6.015430 6.674466 5.175065 5.914179 6.853729 7.028871 4.472368 5.872408 4.883563 1.831946 0.000000 4.847810 6.629961 7.303802 7.574739 7.508952 8.580872 9.630491 5.686053 6.571031 4.740667 5.146130 4.937870 5.954255 3.444910 6.445764 6.575773 2.171204 3.919656 6.226129 7.733804 1.095483 3.435393 2.180575 8.618110 8.609362 9.933973 8.553077 5.309661 4.527395 7.302220 6.742643 7.023174 2.492212 5.013757 5.713672 6.479040 8.125861 8.548219 0.000000 6.552749 5.022760 6.373378 8.310721 4.778123 9.396714 6.932825 5.984292 5.230517 4.785981 5.649250 5.745391 4.847877 3.441736 5.736889 7.062205 3.914674 2.172052 7.057197 5.621416 3.435429 1.095520 2.178283 9.350595 5.718880 10.544327 5.316168 5.273049 5.874166 7.173228 7.618001 7.720881 5.010335 2.477684 7.239449 7.028968 5.826412 6.597799 4.345273 0.000000 6.493616 6.634535 7.536091 8.753981 6.820969 9.657182 8.950827 6.578067 6.697460 5.506271 6.163320 6.117385 6.202857 3.938710 6.835602 7.695338 3.443276 3.446174 7.347438 7.476963 2.182243 2.180216 1.095424 9.759116 7.773564 11.096445 7.359629 5.979665 5.922887 8.144553 8.093058 8.229027 4.343725 4.335487 7.162500 7.357477 7.810217 8.387491 2.516814 2.513711 0.000000 6.151903 7.616841 4.328762 2.829057 7.125801 3.045148 6.801918 4.826405 5.753725 6.958613 7.814221 5.848357 6.713092 8.023442 4.792404 7.307721 8.611731 8.715573 4.152338 6.161853 9.759831 9.852525 10.336469 2.144946 7.287528 1.105338 8.432243 8.696945 8.260030 7.098677 6.531582 8.212306 8.341044 8.560045 4.880984 4.271414 6.856748 5.424825 10.339597 10.496972 11.292695 0.000000 6.580870 8.959797 5.517694 3.317064 8.542408 2.660609 8.332365 5.639399 7.080172 7.902082 8.707714 6.574907 7.947136 8.859252 5.944669 8.246738 9.193338 9.687447 4.577374 7.678548 10.278213 10.722400 11.000110 2.146814 8.723373 1.099839 9.728467 9.689797 8.954302 8.238629 7.333196 9.086736 8.773228 9.702047 4.991763 4.649309 8.432885 7.028347 10.694449 11.446956 11.904132 1.790934 0.000000 5.392000 7.712586 5.118931 2.520527 7.938602 3.279224 8.056897 4.759625 6.132146 6.692927 7.283947 5.435398 6.776288 7.846803 5.194479 6.643032 8.237785 8.784990 3.988941 6.867645 9.458542 9.938869 10.250009 2.163532 8.369564 1.101322 9.511444 8.273641 7.559742 6.637860 5.698593 7.418122 7.756472 8.788273 4.369029 4.466587 7.468218 6.345650 9.918940 10.724416 11.231295 1.783014 1.809781 0.000000 9.154718 6.780982 5.230828 8.368966 3.329597 8.674868 2.649725 7.067597 5.577806 7.604053 8.968973 7.964961 6.564326 7.358900 5.799737 9.633173 8.421514 6.425886 7.744271 4.591708 8.650660 6.728026 7.876626 8.741226 2.146509 9.518831 1.099525 8.932468 9.706979 9.139577 9.883641 10.626119 9.229781 5.708127 8.628577 7.176967 5.123772 4.604620 9.600127 6.287870 8.329775 8.919146 10.229897 10.138154 0.000000 7.752235 6.102491 4.150643 7.189485 2.780730 7.462379 3.078987 5.736758 4.658193 6.397187 7.860191 6.629053 5.627680 5.987857 4.642352 8.670846 6.905579 5.144680 6.352242 4.106050 7.083101 5.384205 6.391529 7.622999 2.144551 8.609270 1.105028 7.929620 8.465572 8.355110 8.848412 9.690766 7.696008 4.646647 7.138652 5.741985 4.869770 4.288442 7.979676 5.097650 6.861911 8.187022 9.327779 9.219705 1.794249 0.000000 8.264229 5.594084 5.109463 8.170541 2.547632 8.827104 3.257139 6.442987 4.809377 6.451609 7.732019 7.070949 5.485164 6.014563 5.292317 8.568231 7.093510 4.908394 7.358410 4.012519 7.239332 5.121944 6.355625 8.805685 2.162151 9.703922 1.101943 7.558993 8.438572 8.146950 8.957250 9.496268 7.998920 4.166430 8.122126 6.954252 4.400920 4.457275 8.228947 4.595959 6.806197 9.222347 10.528203 10.180843 1.808615 1.781466 0.000000 0.1927681 0.1614349 0.1167736 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= 296 297 297 298 299 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 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 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= 20503 NPrTT= 105738 LenC2= 17436 LenP2D= 53414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 8.02D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 296 297 298 298 299 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1331.65290090340 -1330.98865786502 0.664243038376 -1331.95688307975 -0.968225214726 -1332.35796827457 -0.401085194821 -1332.36581111284 -0.007842838269 -1332.37059985408 -0.004788741247 -1332.37076027418 -0.000160420099 -1332.37088057935 -0.000120305168 -1332.37089558147 -0.000015002121 -1332.37098213227 -0.000086550795 -1332.37098410850 -0.000001976231 -1332.37098461433 -0.000000505831 -1332.37098740864 -0.000002794313 -1332.37098768082 -0.000000272180 -1332.37098769111 -0.000000010288 -1332.37098769135 -0.000000000239 -1332.37098769145 -0.000000000101 -1332.37098769144 0.000000000008 -1332.37098769 18 1.327888058710e+03 -8.340487480824e+03 3.067071699583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.54872295e-01 -8.03630605e-01 2.73561750e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 8 8 7 7 6 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 0.029227672 -0.014495337 0.002634239 -0.023849444 0.011544082 -0.016494483 0.003564773 0.018698208 0.012813335 -0.009795218 0.006368373 -0.018491456 0.001084169 -0.020366416 0.010257030 0.001344312 -0.019963812 0.038723802 0.012947455 0.029744288 -0.028891897 0.016901332 0.003834276 0.010349645 -0.011080460 0.015685547 -0.004819567 0.000285881 -0.013186760 -0.011884399 0.002803224 -0.001023618 -0.003237349 -0.032643058 0.006256735 -0.003965123 0.017914214 -0.020173508 0.022558904 0.013468090 0.025872952 -0.014816510 -0.006046944 -0.016883346 -0.008510658 0.005528081 -0.001863549 -0.022571088 0.009515497 -0.010363657 0.009274702 -0.016551144 0.001518320 -0.000229312 -0.015652465 -0.014105826 0.014489734 0.022553149 0.007364519 -0.013164511 0.003958695 -0.006880510 0.005878684 -0.009757010 -0.000906019 0.001291425 -0.006017165 -0.006781623 0.010660809 0.022904425 0.024548335 -0.027103003 -0.029427022 -0.008223601 0.029542798 0.007320433 0.002414393 0.001148791 -0.006012628 0.004674937 0.002025715 -0.005453361 0.002781100 0.003814664 0.002897295 -0.001591957 0.006235641 -0.005350252 0.004844670 -0.000477991 0.006046044 -0.000834872 0.003759321 0.000039682 -0.002929112 -0.006450555 0.007216547 0.001974950 -0.003998495 -0.000644488 0.005503820 -0.005858145 -0.000381095 -0.004940299 -0.000235846 -0.002969994 0.001940166 0.003448581 0.000651356 -0.003198779 -0.005241987 0.003241059 0.002829030 0.001038365 0.003639529 -0.003579682 0.003782049 -0.006257908 0.000596913 0.000682315 -0.002865884 -0.003080007 0.005129545 -0.003269456 0.004811666 -0.005672198 0.003461784 0.000329621 0.002324525 -0.001427456 0.000366608 -0.007980144 -0.002132205 0.003536245 -0.000423378 0.001136891 -0.005163640 0.006132607 -0.002066933 -0.007503826 0.002520871 0.038723802 0.011883968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1332.39870321259 -1332.39872694288 -0.000023730286 -1332.39872691313 0.000000029750 -1332.39872702889 -0.000000115765 -1332.39872710689 -0.000000077996 -1332.39872711011 -0.000000003219 -1332.39872711028 -0.000000000173 -1332.39872711035 -0.000000000069 -1332.39872711 8 1.326320960955e+03 -8.307427979624e+03 3.051892239791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -18.818997 -18.817403 -18.787633 -18.786827 -18.786458 -18.773426 -18.770753 -14.091316 -14.090692 -10.078380 -10.051163 -10.050432 -10.043399 -10.041202 -10.007850 -10.007237 -9.972114 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85911 0.97389 0.87631 1.13306 1.14465 1.09721 0.28858 0.32693 0.38398 1.13253 0.85910 0.97555 0.87125 1.03581 1.31057 1.02744 0.28208 0.42698 0.27806 1.13253 0.85912 0.97695 0.86206 1.22636 1.07422 1.07575 0.40661 0.26400 0.33547 1.13245 0.85924 0.95545 0.89203 1.10931 1.12446 1.17357 0.30758 0.30397 0.39571 1.13244 0.85925 0.95333 0.89597 1.16535 1.13625 1.10684 0.37470 0.33191 0.30216 1.13255 0.85915 0.97832 0.85671 1.15105 1.16761 1.05541 0.41193 0.41526 0.21210 1.13255 0.85915 0.97890 0.85548 1.08033 1.10896 1.18471 0.36194 0.28058 0.39146 1.15921 0.83094 0.82583 0.71198 1.00788 0.99486 1.08948 0.17456 0.09354 0.31021 1.15922 0.83092 0.82543 0.71933 1.03062 0.99327 1.06598 0.22256 0.09414 0.26213 1.17430 0.81365 0.71612 0.67917 0.85090 0.87291 0.88934 -0.04405 0.05734 0.01394 1.17430 0.81417 0.72518 0.65351 0.93581 0.87881 0.84128 0.14612 0.15327 0.05557 1.17456 0.81388 0.78821 0.31975 0.89164 0.81276 0.76463 0.04926 0.06016 0.14596 1.17455 0.81379 0.78888 0.31829 0.80776 0.87258 0.79102 0.10928 0.08050 0.10581 1.17441 0.81381 0.74941 0.42606 0.88418 0.85752 0.82777 -0.14505 -0.02296 0.02586 1.17445 0.81436 0.79545 0.13912 0.82781 0.85627 0.81852 0.11064 0.07036 0.12527 1.17422 0.81435 0.72188 0.70681 0.91033 0.91936 0.88592 0.19875 0.22252 0.16953 1.17436 0.81400 0.75167 0.55669 0.92634 0.85447 0.84032 0.21136 0.11973 0.13346 1.17437 0.81397 0.75110 0.58465 0.88686 0.88312 0.84799 0.08621 0.19878 0.14030 1.17439 0.81418 0.75208 0.64777 0.75459 0.95423 0.86721 0.05987 0.13805 0.10238 1.17438 0.81415 0.74995 0.65830 0.82678 0.89248 0.85783 0.10888 0.10616 0.08813 1.17441 0.81410 0.75453 0.54036 0.89256 0.87373 0.83913 0.02010 0.18623 0.15036 1.17441 0.81410 0.75505 0.53492 0.91264 0.85798 0.83412 0.16555 0.06934 0.12484 1.17442 0.81414 0.75609 0.54243 0.89417 0.86029 0.84720 0.05504 0.10882 0.18649 1.17471 0.81404 0.81720 0.21678 0.77261 0.77015 0.87353 0.09581 0.09531 0.04861 1.17472 0.81403 0.81749 0.21625 0.78580 0.79612 0.83185 0.10008 0.06243 0.07383 1.17416 0.81434 0.72792 0.71428 0.91920 0.91534 0.91385 0.19401 0.19044 0.18425 1.17416 0.81434 0.72796 0.71437 0.90905 0.95755 0.88178 0.18340 0.22100 0.16429 0.50981 0.24987 0.51252 0.25407 0.51074 0.25368 0.51013 0.25213 0.50977 0.26561 0.51273 0.21177 0.51568 0.22091 0.50760 0.23057 0.50190 0.21448 0.50707 0.22566 0.50105 0.21662 0.51540 0.25204 0.51534 0.25327 0.51526 0.24992 0.50103 0.24207 0.50450 0.24733 0.50405 0.24508 0.50462 0.24644 0.50100 0.24072 0.50387 0.24888 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 N N C 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 -0.216260 -0.199372 -0.213089 -0.253772 -0.258196 -0.240092 -0.234044 -0.198482 -0.203596 -0.023608 -0.378005 0.179208 0.137549 0.408989 0.267746 -0.723647 -0.382398 -0.367350 -0.264750 -0.277039 -0.245520 -0.242963 -0.239091 0.321247 0.327414 -0.747788 -0.747901 0.240320 0.233406 0.235584 0.237737 0.224622 0.275501 0.263409 0.261832 0.283621 0.267266 0.282331 0.232559 0.231391 0.234826 0.256898 0.248164 0.250862 0.248944 0.258283 0.247254 0.00000 -6.24571768e-01 -9.55540143e-01 -1.41014034e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5875 -2.4287 -0.0358 2.9018 -149.3990 -164.3906 -157.8957 4.1653 -20.0958 -10.3717 7.8294 -7.1621 -0.6673 4.1653 -20.0958 -10.3717 -16.1402 -100.6956 13.4631 18.5107 46.5811 7.6503 -31.1751 -16.9325 14.7862 -28.7982 -5298.8266 -5698.0478 -2134.9393 -259.1635 -242.1691 -166.2253 -350.4371 -30.1226 -228.2551 -1746.7863 -1397.1470 -1130.5183 -188.0185 -114.8970 -210.7378 0 -1332.3987271 9.725E-9 6.126E-6 5.8209871,-5.3248771,-0.4961101,3.0967879,-14.940719,-7.7110969 C01 [X(C18H20N2O7)] -0.6245718 -0.9555401 -0.0141014 @ 0.000005374 -0.000007224 0.000000765 0.000001041 0.000000363 -0.000001115 -0.000002249 -0.000007601 0.000001335 -0.000010487 -0.000007974 0.000003933 -0.000008327 0.000014151 0.000016824 -0.000005760 0.000006609 0.000011668 -0.000000171 0.000008265 -0.000004191 0.000013984 -0.000017862 -0.000014752 -0.000001538 0.000001341 -0.000001885 0.000001197 0.000000417 -0.000003553 0.000001957 -0.000000346 0.000003284 -0.000005369 0.000018787 0.000011346 0.000002354 -0.000002388 0.000000860 0.000000011 -0.000003150 0.000000592 0.000000457 0.000012161 0.000002841 0.000003671 0.000000942 -0.000000090 0.000001483 0.000001071 -0.000001322 0.000001898 -0.000000692 -0.000000833 -0.000006537 0.000014124 -0.000006543 0.000010161 -0.000000524 -0.000013145 -0.000000218 0.000000004 -0.000000464 -0.000000425 -0.000001458 -0.000001554 -0.000000007 -0.000001304 -0.000001044 0.000005011 0.000009985 -0.000013446 -0.000004943 -0.000026311 -0.000011475 -0.000006332 -0.000005476 0.000005399 -0.000002051 0.000012774 -0.000001592 0.000002996 -0.000000311 -0.000000504 0.000003176 0.000000225 0.000000575 0.000002687 0.000000445 0.000000364 0.000002642 0.000000534 0.000001531 0.000003669 -0.000000176 0.000000669 0.000001695 0.000000173 0.000000319 -0.000000178 -0.000001829 -0.000001964 -0.000002537 -0.000001155 0.000009435 0.000002993 -0.000005621 0.000005945 -0.000002644 -0.000001110 0.000000324 -0.000000219 -0.000001940 0.000002305 0.000001033 -0.000000424 -0.000000340 -0.000000010 -0.000001445 -0.000002714 0.000000566 -0.000001298 -0.000001556 0.000000637 0.000006699 0.000008971 0.000002427 0.000001526 0.000002034 -0.000002977 0.000004678 0.000002130 -0.000002444 -0.000003961 -0.000004285 -0.000003810 -0.000008643 -0.000004267 -0.000003885 -0.000005049 -0.000000811 356.20179999999976 AuxInfo=1/0/N:16,26,27,11,23,21,22,17,18,19,20,24,25,14,12,13,15,10,8,9,6,7,1,2,3,4,5/E:(2,3)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)(23,24)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1,25.1/rA:47O1O1O1OOO1O1NNCCC3C3C3C3CC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s8s10;s2s9s10;s10;s3s8s9;s11;s14;s14;s4s8;s5s9;s17;s18;s21s22;s4s6;s5s7;s24;s25;s11;s11;s16;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000033920 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H20N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.20179999999976 0 1 AuxInfo=1/0/N:16,26,27,11,23,21,22,17,18,19,20,24,25,14,12,13,15,10,8,9,6,7,1,2,3,4,5/E:(2,3)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)(23,24)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1,25.1/rA:47O1O1O1OOO1O1NNCCC3C3C3C3CC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s8s10;s2s9s10;s10;s3s8s9;s11;s14;s14;s4s8;s5s9;s17;s18;s21s22;s4s6;s5s7;s24;s25;s11;s11;s16;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10251.inp" -scrdir="/scratch/" chk=000033920-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 000033920 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 14 14 12 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 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000362 0.000066 0.077252 0.025247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.104795e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2596.8160979080 310 728 310 99 99 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 0 356.20179999999976 AuxInfo=1/0/N:16,26,27,11,23,21,22,17,18,19,20,24,25,14,12,13,15,10,8,9,6,7,1,2,3,4,5/E:(2,3)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)(23,24)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1,25.1/rA:47O1O1O1OOO1O1NNCCC3C3C3C3CC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s8s10;s2s9s10;s10;s3s8s9;s11;s14;s14;s4s8;s5s9;s17;s18;s21s22;s4s6;s5s7;s24;s25;s11;s11;s16;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.747330 0.000000 4.662272 4.660785 0.000000 3.450983 6.006544 3.146405 0.000000 6.251038 3.521623 3.144498 6.044065 0.000000 5.295029 7.969569 4.012826 2.335020 7.143566 0.000000 7.877770 5.431949 3.678021 6.647360 2.339621 7.293917 0.000000 2.326511 4.110005 2.338114 2.371054 4.364475 4.078489 5.700465 0.000000 4.096780 2.325223 2.335664 4.204367 2.376867 5.874336 4.003833 2.408003 0.000000 2.456392 2.451050 4.186234 4.634805 4.455935 6.568962 6.448881 2.519678 2.519359 0.000000 2.867383 2.850953 5.605033 5.558034 5.734768 7.669559 7.716564 3.806068 3.790411 1.562192 0.000000 1.255443 3.707680 3.652242 3.276927 5.001629 5.194001 6.672952 1.421318 2.856886 1.540185 2.544395 0.000000 3.704619 1.255141 3.653247 4.875368 3.263186 6.791768 5.195266 2.866396 1.423068 1.533735 2.530153 2.561404 0.000000 3.199431 3.248883 4.703234 5.550455 4.562700 7.133740 6.760409 3.244388 3.298690 1.568877 2.557549 2.482241 2.519027 0.000000 3.638311 3.642060 1.253395 3.035884 3.087248 4.497285 4.288024 1.418745 1.418181 2.943279 4.352244 2.515502 2.519830 3.611325 0.000000 3.277274 3.268753 5.900678 5.403175 6.314961 7.688324 8.002722 4.202856 4.169433 2.611687 1.542345 3.105681 3.094416 3.967486 4.713700 0.000000 3.126110 4.595405 5.586546 5.921216 5.842462 7.326137 7.983847 3.834300 4.551539 2.569977 3.151833 2.935737 3.841312 1.419504 4.560697 4.581975 0.000000 4.550192 3.251301 4.901613 6.450811 3.903669 7.867309 6.210500 4.080001 3.434949 2.616214 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4.631071 4.129420 2.159999 1.104050 3.476347 2.724061 2.740258 4.949423 2.183860 3.457814 3.426638 5.929902 5.127148 4.531106 4.508101 4.978710 7.933525 7.151876 8.641170 7.883910 0.000000 2.624305 3.900799 6.196388 5.803765 6.565227 7.814317 8.586823 4.149276 4.627087 2.165375 1.103393 2.747376 3.467246 2.721391 4.959285 2.178453 2.774025 3.947441 5.153403 5.924809 4.008745 4.893113 4.926226 7.189939 7.929053 7.983209 8.630736 1.783935 0.000000 3.998174 2.717774 5.664302 5.524120 5.817573 7.825410 7.359312 4.360850 3.789392 2.906687 2.204074 3.538796 2.800312 4.341880 4.548779 1.104453 5.218294 5.115326 5.521463 4.648484 6.534150 6.453934 7.072142 6.865519 7.074628 7.164333 8.200300 2.541190 3.107802 0.000000 2.716792 3.982957 5.654260 4.612006 6.620328 6.904573 8.145923 3.817646 4.310426 2.896459 2.202600 2.799442 3.517416 4.317676 4.536394 1.104452 4.779237 5.468303 4.647355 5.503718 6.171452 6.719290 7.024951 5.961652 7.845557 6.328931 8.906371 3.111162 2.541969 1.799150 0.000000 4.054896 4.052335 7.005106 6.360992 7.301642 8.649055 9.014571 5.262879 5.233275 3.553335 2.178414 4.089513 4.082003 4.735244 5.816888 1.104622 5.194301 5.723926 6.269352 6.264663 6.454683 6.888423 7.211463 7.725759 8.624927 8.074067 9.630584 2.517395 2.502867 1.778767 1.780234 0.000000 2.447569 5.052098 5.836351 5.570247 6.543118 7.030386 8.581433 3.779735 4.937552 2.750546 3.053935 2.701366 4.224142 2.183787 4.786401 4.298139 1.095694 3.441178 4.440117 6.308666 2.172084 3.914828 3.439255 6.780325 7.767381 7.930285 8.145879 3.616075 2.392884 5.101365 4.306200 4.839901 0.000000 5.064078 2.613107 4.642139 6.561696 3.051237 8.031392 5.390614 4.240336 2.946348 2.846286 3.853067 4.013357 2.444502 2.192229 3.802270 5.023872 3.447476 1.094386 5.571144 3.417915 3.918276 2.164474 3.434315 7.715746 4.356504 8.708170 4.635145 3.566386 4.453521 4.927091 5.594937 5.816254 4.360103 0.000000 2.327347 6.053833 3.792885 2.113631 6.293047 3.156070 7.437113 2.085986 4.492057 4.019791 4.978002 2.528212 4.821550 4.460877 3.347713 5.315453 4.386884 5.509355 1.099150 5.772851 5.382079 6.328473 6.280677 2.985732 7.073734 4.293717 7.732137 5.959403 4.885293 5.772551 4.625044 6.211645 3.927925 5.957032 0.000000 3.742376 6.077063 2.471131 2.119880 5.300480 2.376339 6.061918 2.118333 4.019177 4.547502 5.849259 3.330328 4.845413 4.872665 2.622797 6.232837 5.135627 5.525992 1.100712 4.979111 5.977720 6.315432 6.523880 2.536384 5.785823 3.980133 6.390527 6.687810 6.021070 6.411998 5.683776 7.260364 5.038418 5.753334 1.829006 0.000000 5.988940 2.289828 3.790429 5.960584 2.105867 7.577322 3.334004 4.467188 2.083910 4.049110 4.905080 4.785250 2.524337 4.751912 3.339944 5.063186 6.148748 4.442354 5.720222 1.098880 7.072625 5.657237 6.870634 6.939270 3.088965 7.397255 4.356626 4.854999 5.929762 4.298381 5.476832 5.959226 6.666165 3.523325 6.545478 5.942205 0.000000 5.972474 3.710943 2.477209 4.943711 2.117489 6.204655 2.305037 3.965867 2.125708 4.625491 5.762637 4.793961 3.342055 5.357464 2.611611 5.833228 6.618283 5.210715 4.873132 1.100863 7.561587 6.370178 7.460312 5.648468 2.500059 6.070170 3.963525 6.015429 6.674465 5.175065 5.914178 6.853729 7.028871 4.472368 5.872407 4.883563 1.831946 0.000000 4.847810 6.629961 7.303801 7.574739 7.508951 8.580871 9.630490 5.686053 6.571030 4.740666 5.146130 4.937870 5.954254 3.444909 6.445763 6.575773 2.171204 3.919655 6.226129 7.733804 1.095482 3.435393 2.180575 8.618110 8.609362 9.933973 8.553077 5.309661 4.527395 7.302220 6.742643 7.023175 2.492212 5.013756 5.713672 6.479040 8.125861 8.548219 0.000000 6.552749 5.022760 6.373378 8.310721 4.778123 9.396713 6.932825 5.984292 5.230517 4.785981 5.649250 5.745390 4.847876 3.441736 5.736888 7.062205 3.914674 2.172051 7.057197 5.621415 3.435430 1.095521 2.178283 9.350595 5.718880 10.544326 5.316168 5.273049 5.874166 7.173227 7.618000 7.720880 5.010335 2.477683 7.239448 7.028968 5.826411 6.597798 4.345272 0.000000 6.493616 6.634536 7.536091 8.753982 6.820970 9.657181 8.950827 6.578068 6.697460 5.506271 6.163321 6.117386 6.202857 3.938710 6.835603 7.695339 3.443277 3.446174 7.347439 7.476964 2.182244 2.180216 1.095424 9.759116 7.773565 11.096445 7.359629 5.979666 5.922887 8.144553 8.093057 8.229027 4.343725 4.335487 7.162500 7.357477 7.810217 8.387491 2.516814 2.513711 0.000000 6.151903 7.616841 4.328762 2.829057 7.125801 3.045148 6.801919 4.826405 5.753725 6.958613 7.814222 5.848357 6.713092 8.023442 4.792404 7.307721 8.611732 8.715573 4.152337 6.161853 9.759832 9.852525 10.336469 2.144946 7.287528 1.105338 8.432244 8.696945 8.260030 7.098677 6.531583 8.212308 8.341044 8.560046 4.880984 4.271413 6.856749 5.424825 10.339597 10.496971 11.292696 0.000000 6.580870 8.959796 5.517693 3.317063 8.542407 2.660609 8.332365 5.639398 7.080172 7.902081 8.707714 6.574907 7.947136 8.859252 5.944670 8.246738 9.193338 9.687447 4.577373 7.678549 10.278213 10.722399 11.000110 2.146814 8.723373 1.099839 9.728467 9.689797 8.954302 8.238630 7.333196 9.086736 8.773228 9.702047 4.991763 4.649309 8.432885 7.028346 10.694448 11.446955 11.904132 1.790934 0.000000 5.392000 7.712586 5.118930 2.520526 7.938601 3.279224 8.056897 4.759625 6.132146 6.692927 7.283947 5.435399 6.776289 7.846803 5.194480 6.643032 8.237785 8.784990 3.988941 6.867646 9.458542 9.938869 10.250009 2.163532 8.369564 1.101323 9.511444 8.273641 7.559742 6.637861 5.698593 7.418123 7.756472 8.788274 4.369029 4.466587 7.468218 6.345649 9.918940 10.724415 11.231295 1.783014 1.809781 0.000000 9.154718 6.780982 5.230828 8.368966 3.329597 8.674867 2.649724 7.067597 5.577806 7.604053 8.968973 7.964961 6.564325 7.358900 5.799737 9.633174 8.421514 6.425885 7.744270 4.591708 8.650661 6.728026 7.876626 8.741226 2.146509 9.518831 1.099524 8.932468 9.706979 9.139577 9.883640 10.626119 9.229781 5.708128 8.628577 7.176967 5.123772 4.604620 9.600127 6.287870 8.329775 8.919146 10.229897 10.138154 0.000000 7.752234 6.102491 4.150643 7.189485 2.780730 7.462378 3.078987 5.736758 4.658193 6.397187 7.860191 6.629053 5.627680 5.987857 4.642352 8.670847 6.905579 5.144679 6.352242 4.106050 7.083101 5.384206 6.391528 7.622998 2.144551 8.609269 1.105028 7.929620 8.465572 8.355110 8.848412 9.690766 7.696008 4.646648 7.138651 5.741985 4.869770 4.288442 7.979676 5.097650 6.861911 8.187022 9.327779 9.219704 1.794249 0.000000 8.264230 5.594084 5.109463 8.170541 2.547632 8.827103 3.257139 6.442988 4.809378 6.451609 7.732019 7.070950 5.485164 6.014564 5.292317 8.568232 7.093511 4.908394 7.358410 4.012519 7.239333 5.121945 6.355625 8.805685 2.162152 9.703922 1.101943 7.558993 8.438572 8.146950 8.957250 9.496269 7.998921 4.166431 8.122127 6.954253 4.400920 4.457276 8.228947 4.595959 6.806198 9.222348 10.528203 10.180843 1.808614 1.781467 0.000000 C18H20N2O7 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 0 356.20179999999976 AuxInfo=1/0/N:16,26,27,11,23,21,22,17,18,19,20,24,25,14,12,13,15,10,8,9,6,7,1,2,3,4,5/E:(2,3)(6,7)(8,9)(10,11)(12,13)(15,16)(19,20)(21,22)(23,24)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1,24.1,25.1/rA:47O1O1O1OOO1O1NNCCC3C3C3C3CC3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s1s8s10;s2s9s10;s10;s3s8s9;s11;s14;s14;s4s8;s5s9;s17;s18;s21s22;s4s6;s5s7;s24;s25;s11;s11;s16;s16;s16;s17;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1927681 0.1614349 0.1167736 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= 20503 NPrTT= 105738 LenC2= 17436 LenP2D= 53414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 8.02D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 297 298 298 299 299 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1331.68390354998 -1330.80827517444 0.875628375538 -1331.87259194866 -1.064316774214 -1332.38229615840 -0.509704209738 -1332.38666255137 -0.004366392974 -1332.39703709534 -0.010374543968 -1332.39842931318 -0.001392217846 -1332.39861629329 -0.000186980105 -1332.39863856756 -0.000022274272 -1332.39879212896 -0.000153561400 -1332.39878857382 0.000003555144 -1332.39879544214 -0.000006868319 -1332.39879763495 -0.000002192814 -1332.39879791946 -0.000000284505 -1332.39879793258 -0.000000013127 -1332.39879793276 -0.000000000174 -1332.39879793282 -0.000000000060 -1332.39879793287 -0.000000000057 -1332.39879793 18 1.326320630324e+03 -8.307427298961e+03 3.051891772796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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. Fock matrices will be formed incrementally for 20 cycles. 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 3.90D+02 6.04D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 2.26D+02 2.08D+00. 141 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 5.85D-01 5.45D-02. 141 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 4.40D-04 1.59D-03. 109 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.08D-07 2.03D-05. 12 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 7.50D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 2.66D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 688 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.039 -6.164 234.426 -17.121 -1.733 203.221 403.075 -15.914 448.229 -4.352 7.051 383.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9059.700S Tue May 2 13:37:55 2017 -18.81899 -18.81741 -18.78764 -18.78684 -18.78646 -18.77343 -18.77076 -14.09135 -14.09069 -10.07840 -10.05117 -10.05045 -10.04339 -10.04122 -10.00785 -10.00723 -9.97212 -9.94698 -9.92338 -9.92240 -9.92229 -9.92189 -9.92126 -9.91656 -9.91426 -9.91325 -9.88954 -1.03390 -1.02150 -1.01413 -1.00076 -0.99840 -0.94822 -0.94524 -0.90922 -0.88465 -0.80603 -0.76816 -0.72108 -0.70799 -0.69401 -0.69157 -0.68048 -0.66836 -0.65940 -0.62206 -0.61051 -0.57177 -0.56040 -0.55654 -0.53998 -0.53528 -0.52342 -0.50152 -0.48805 -0.47102 -0.45438 -0.44775 -0.44384 -0.44180 -0.43658 -0.42914 -0.41983 -0.41862 -0.41216 -0.41026 -0.40739 -0.40571 -0.40277 -0.40082 -0.39568 -0.39117 -0.38408 -0.38077 -0.37102 -0.36905 -0.36312 -0.35847 -0.34672 -0.34093 -0.33747 -0.33436 -0.32720 -0.32407 -0.32099 -0.31589 -0.31231 -0.30778 -0.28584 -0.28237 -0.27422 -0.26868 -0.26766 -0.26147 -0.24251 -0.24157 -0.24009 -0.23662 -0.23522 -0.11094 -0.07871 -0.05755 -0.05582 -0.05411 -0.05131 -0.03559 0.04816 0.05226 0.06073 0.06554 0.07701 0.08040 0.08610 0.09076 0.09550 0.10103 0.10637 0.10972 0.11355 0.11768 0.11805 0.12516 0.12629 0.13640 0.13825 0.14028 0.14839 0.14985 0.15252 0.15532 0.15754 0.16344 0.16654 0.16875 0.16979 0.17276 0.17796 0.17854 0.18209 0.18748 0.19722 0.20182 0.20883 0.21646 0.21708 0.22088 0.23774 0.24140 0.24381 0.24487 0.24892 0.25021 0.25391 0.25591 0.25861 0.26029 0.26913 0.27116 0.28017 0.28617 0.28799 0.29307 0.29696 0.30433 0.31359 0.32977 0.33223 0.33515 0.34435 0.35038 0.35342 0.36165 0.36876 0.37281 0.37478 0.38088 0.38553 0.38727 0.39409 0.40005 0.40131 0.40604 0.41182 0.41905 0.42274 0.42974 0.44170 0.45607 0.46608 0.47218 0.47417 0.48350 0.48481 0.49346 0.50297 0.50979 0.51660 0.52882 0.54265 0.55537 0.56379 0.57066 0.58073 0.58683 0.59239 0.60246 0.60785 0.61247 0.61865 0.62966 0.63678 0.64392 0.66974 0.68165 0.69378 0.69926 0.70626 0.71060 0.72353 0.73461 0.74381 0.76345 0.77807 0.78687 0.78987 0.79633 0.82457 0.83119 0.83838 0.84807 0.84927 0.86665 0.87115 0.87881 0.88613 0.89681 0.89855 0.91748 0.92777 0.93951 0.94332 0.95246 0.98499 0.98629 1.00276 1.01092 1.03114 1.03679 1.04909 1.05747 1.06226 1.07303 1.07849 1.08312 1.08559 1.10873 1.12772 1.13110 1.13706 1.13934 1.14855 1.16222 1.17539 1.19630 1.21923 1.23270 1.25264 1.27609 1.29603 1.32285 1.33420 1.40440 1.41481 1.44266 1.47546 1.52906 1.61215 1.62366 1.64431 1.72474 1.74767 1.75846 1.77896 22.29248 22.34002 22.35401 22.35958 22.46588 22.47667 22.49862 22.51085 22.54950 22.55239 22.58344 22.59858 22.60012 22.63967 22.67181 22.67533 22.71359 22.76782 31.46510 31.49560 41.47803 41.49406 41.50236 41.50672 41.53039 41.54562 41.56424 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 N N C 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 -0.216158 -0.199434 -0.213061 -0.253722 -0.258212 -0.239992 -0.234110 -0.198299 -0.203495 -0.023411 -0.378041 0.178781 0.137859 0.408839 0.267397 -0.723754 -0.382431 -0.367075 -0.264731 -0.277006 -0.245508 -0.242959 -0.239110 0.321052 0.327514 -0.747810 -0.747931 0.240283 0.233378 0.235591 0.237763 0.224637 0.275470 0.263404 0.261863 0.283598 0.267246 0.282305 0.232542 0.231401 0.234837 0.256904 0.248183 0.250880 0.248956 0.258304 0.247266 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 25 26 27 O O O O O O O N N C C C C C C C C C C C C C C C C C C -0.216158 -0.199434 -0.213061 -0.253722 -0.258212 -0.239992 -0.234110 -0.198299 -0.203495 -0.023411 0.095619 0.178781 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6416 18.8086 24.2049 25.8870 37.9098 40.8757 43.9634 54.5163 57.3255 70.3344 87.6188 96.4524 111.2653 117.2140 139.5510 165.2281 172.3602 183.8255 187.4431 197.4151 209.6769 222.2953 283.1635 296.8567 309.6869 325.7247 332.0018 342.7181 372.6889 400.1614 400.5810 416.2564 436.5835 447.4493 471.6081 491.8466 519.6193 546.0556 559.4394 563.7175 589.5774 611.8637 613.5742 615.8462 671.1813 684.6188 698.5266 702.5726 716.4714 724.0879 765.6805 776.6372 819.5254 836.2697 846.0915 852.3179 913.7142 919.5088 929.1452 930.3002 941.1056 959.4536 982.1569 987.1837 989.4840 992.5039 1000.8829 1028.7082 1030.7561 1042.4099 1042.7711 1044.1654 1054.6198 1084.9563 1093.0212 1142.5244 1152.3842 1166.3530 1173.6158 1176.3497 1177.9071 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