Gaussian 09 GINC-KIMIK2021 CBGUSER 000100051 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.19169999999974 0 1 AuxInfo=1/0/N:11,12,25,23,24,21,22,14,15,19,9,20,16,17,10,13,18,7,8,4,5,2,6,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:45OO1OO1O1O1NNCCCCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s9;s9;s9;s1s2s10;;s14;s4s8s14;s5s8s15;s3s6s7;s3;s19;s20;s20;s21;s22;s23s24;s9;s10;s11;s11;s11;s12;s12;s12;s7;s14;s14;s15;s15;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9520.inp" -scrdir="/scratch/" chk=000100051.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 000100051 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 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 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 5 6 7 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 12 14 14 14 14 15 15 15 19 19 19 20 20 21 21 22 22 23 23 24 24 25 8 13 13 18 19 16 17 18 10 18 34 16 17 10 11 12 26 13 27 28 29 30 31 32 33 15 16 35 36 17 37 38 20 39 40 21 22 23 41 24 42 25 43 25 44 45 1.4122 1.3634 1.2273 1.3665 1.4321 1.2213 1.2213 1.2266 1.4429 1.3803 1.0152 1.3587 1.3586 1.5448 1.5319 1.5323 1.0984 1.5267 1.0979 1.0959 1.0942 1.0945 1.0953 1.095 1.095 1.5301 1.5048 1.094 1.0938 1.5049 1.0939 1.094 1.5005 1.0971 1.0972 1.395 1.3949 1.3948 1.0867 1.395 1.0868 1.3948 1.0861 1.3949 1.0861 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 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 8 18 10 10 18 1 1 16 10 10 10 11 11 12 7 7 7 9 9 13 9 9 9 28 28 29 9 9 9 31 31 32 1 1 2 15 15 15 16 16 35 14 14 14 17 17 37 4 4 8 5 5 8 3 3 6 3 3 3 20 20 39 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 3 7 7 7 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 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 19 18 34 34 16 17 17 11 12 26 12 26 26 9 13 27 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 10 10 16 35 36 35 36 36 17 37 38 37 38 38 8 14 14 8 15 15 6 7 7 20 39 40 39 40 40 21 22 22 23 41 41 24 42 42 25 43 43 25 44 44 24 45 45 111.5915 115.842 123.7829 118.9088 117.2174 121.6117 121.6158 116.6805 111.5755 112.8093 107.8262 110.0394 106.9836 107.3187 112.4555 111.6888 106.8536 110.7626 109.0022 105.7425 110.2404 111.8497 112.051 106.9062 107.3553 108.1998 110.5889 110.632 111.7905 107.7636 107.7203 108.1986 125.2826 112.131 122.5864 105.079 111.3077 111.2764 109.7903 109.8153 109.4887 105.073 111.2702 111.3065 109.8131 109.7917 109.5021 128.6151 124.907 106.4752 128.622 124.897 106.4782 124.5906 109.741 125.6684 109.0485 109.721 109.7128 110.1787 110.1773 107.9901 119.9941 120.0082 119.9976 120.0032 120.6814 119.3153 119.9936 120.6867 119.3196 120.0018 120.0032 119.995 120.0058 120.0063 119.9879 119.9981 120.0002 120.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 19 19 18 18 18 18 18 18 34 34 34 10 10 34 34 1 1 17 17 1 1 16 16 11 11 11 12 12 12 26 26 26 10 10 10 12 12 12 26 26 26 10 10 10 11 11 11 26 26 26 7 7 9 9 27 27 16 16 16 35 35 35 36 36 36 15 15 35 35 36 36 14 14 37 37 38 38 3 3 39 39 40 40 19 19 22 22 19 19 21 21 20 20 41 41 20 20 42 42 21 21 43 43 22 22 44 44 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 8 8 13 13 18 18 19 19 19 10 10 10 10 10 10 18 18 18 18 16 16 16 16 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 16 17 2 10 6 7 20 39 40 9 13 27 9 13 27 3 6 3 6 4 14 4 14 5 15 5 15 7 13 27 7 13 27 7 13 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 2 1 2 1 2 17 37 38 17 37 38 17 37 38 4 8 4 8 4 8 5 8 5 8 5 8 21 22 21 22 21 22 23 41 23 41 24 42 24 42 25 43 25 43 25 44 25 44 24 45 24 45 23 45 23 45 -93.6066 89.9974 -0.0466 -179.9955 0.0006 -179.9939 -179.9991 -59.2393 59.2479 150.0297 -84.7175 30.4697 -33.5373 91.7155 -153.0974 -179.9954 0.0101 3.5159 -176.4786 -0.836 178.5813 175.7294 -4.8533 0.8249 -178.5846 -175.7403 4.8502 68.6108 -57.1462 -173.0868 -55.8642 178.3788 62.4382 -174.1887 60.0543 -55.8863 178.2763 59.4741 -62.2267 -55.7103 -174.5125 63.7867 60.5673 -58.2348 -179.9357 -174.0032 -54.6836 65.9746 60.6848 -179.9956 -59.3374 -55.3823 63.9372 -175.4046 -5.5251 174.5245 120.6603 -59.2902 -121.3925 58.6571 -0.0048 118.7807 -118.7835 118.7765 -122.438 -0.0023 -118.7996 -0.0142 122.4216 -177.9163 2.6389 62.2883 -117.1565 -58.1449 122.4103 177.9312 -2.6313 58.1716 -122.3909 -62.2775 117.16 -89.9771 90.0028 149.5438 -30.4763 30.491 -149.5291 179.9912 0.1246 0.0113 -179.8554 -179.9857 -0.1175 -0.0058 179.8624 -0.0092 -179.9655 179.8592 -0.0971 -0.0017 179.9583 -179.8717 0.0883 0.0017 -179.9792 179.958 -0.0228 0.0038 179.9846 -179.9563 0.0246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 270 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 14762 LenP2D= 44927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.01D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00125 0.00187 0.00221 0.00309 0.00401 0.00476 0.00654 0.00759 0.01111 0.01266 0.01622 0.01762 0.01832 0.02064 0.02135 0.02154 0.02158 0.02159 0.02163 0.02175 0.02185 0.02220 0.02582 0.03176 0.03342 0.03526 0.04096 0.04351 0.04394 0.04676 0.04802 0.05322 0.05332 0.05399 0.05454 0.05563 0.05612 0.05641 0.05778 0.06375 0.06808 0.07147 0.07747 0.08766 0.08788 0.08885 0.11507 0.11809 0.14272 0.15236 0.15752 0.15833 0.15969 0.15999 0.16004 0.16012 0.16026 0.16033 0.16103 0.16153 0.16260 0.16697 0.17449 0.18302 0.19509 0.20439 0.21705 0.21986 0.22009 0.22621 0.22806 0.23366 0.23552 0.23607 0.24284 0.24978 0.25115 0.25755 0.25864 0.26268 0.26571 0.27882 0.28545 0.29332 0.29489 0.30475 0.30549 0.30935 0.31725 0.32733 0.33836 0.33897 0.33998 0.34118 0.34192 0.34222 0.34247 0.34289 0.34304 0.34344 0.34353 0.34374 0.34416 0.34626 0.35139 0.35211 0.35264 0.35268 0.35292 0.35564 0.38345 0.40280 0.42346 0.42568 0.43696 0.44686 0.45301 0.46265 0.46650 0.46964 0.48274 0.50074 0.51945 0.52398 0.72551 0.90220 0.92448 0.95093 RFO step: Lambda=-1.16474982D-08. 1 2 0.00075639 0.00000023 0.00000048 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.68884 2.76758 2.33142 2.65078 2.84457 2.35060 2.35776 2.38212 2.75748 2.60707 1.92796 2.69378 2.68346 2.98210 2.92195 2.91786 2.09436 2.88228 2.09264 2.08769 2.08905 2.09143 2.08817 2.08795 2.08826 2.93599 2.89765 2.08403 2.08504 2.89208 2.08472 2.08460 2.85869 2.08121 2.08547 2.68254 2.67919 2.66814 2.07112 2.66972 2.07338 2.67388 2.07043 2.67267 2.07073 2.07100 1.95610 2.01488 2.11207 2.10208 2.06458 2.13266 2.11695 2.03242 1.95590 1.91093 1.84391 1.94891 1.89902 1.90152 1.98525 1.98177 1.85903 1.89216 1.87791 1.86064 1.91577 1.96851 1.93583 1.87869 1.86988 1.89167 1.92050 1.95112 1.93413 1.88988 1.88273 1.88344 2.13241 1.92256 2.22649 1.85905 1.97061 1.97099 1.89231 1.89675 1.87193 1.85515 1.97345 1.96868 1.90107 1.89152 1.87192 2.19237 2.25641 1.83440 2.18386 2.25740 1.84193 2.18434 1.90638 2.19231 1.94795 1.79536 1.87739 1.95408 1.95114 1.93070 2.10033 2.10239 2.08047 2.09933 2.07963 2.10414 2.10406 2.08627 2.09285 2.09769 2.09147 2.09403 2.09327 2.09465 2.09527 2.09155 2.09602 2.09562 -1.63455 1.45367 0.04437 -3.03844 0.08167 -3.07796 1.59341 -2.59182 -0.55287 1.95493 -2.15321 -0.11073 -1.28957 0.88547 2.92795 3.14130 -0.01843 0.10045 -3.05928 0.00725 -3.13120 -3.08340 0.06133 -0.00149 3.14103 3.08965 -0.05102 1.05340 -1.16900 3.10818 -1.11904 2.94175 0.93575 3.11890 0.89650 -1.10950 3.08895 0.99427 -1.13132 -1.04305 -3.13773 1.01987 1.05642 -1.03826 3.11933 -3.10056 -0.99992 1.10187 1.00611 3.10676 -1.07464 -1.09189 1.00876 3.11054 -0.24931 2.95505 1.97508 -1.10374 -2.29085 0.91351 0.01646 2.10132 -2.05399 2.09147 -2.10686 0.02102 -2.06423 0.02063 2.14851 3.10085 -0.04404 0.97536 -2.16953 -1.05391 2.08439 -3.12300 0.01761 1.02869 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-0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00007 0.00002 0.00001 0.00003 0.00002 -0.00005 0.00004 0.00001 -0.00002 -0.00004 0.00006 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00076 0.00012 -0.00024 -0.00027 0.00011 0.00019 -0.00079 -0.00083 -0.00083 0.00028 0.00020 0.00014 0.00101 0.00093 0.00088 0.00035 0.00043 -0.00038 -0.00029 -0.00018 -0.00008 0.00043 0.00053 0.00021 0.00022 -0.00039 -0.00039 -0.00009 -0.00001 0.00002 -0.00012 -0.00003 0.00000 -0.00012 -0.00004 -0.00001 -0.00021 -0.00021 -0.00019 -0.00014 -0.00014 -0.00012 -0.00022 -0.00022 -0.00020 -0.00007 -0.00007 -0.00009 -0.00012 -0.00012 -0.00013 -0.00003 -0.00003 -0.00004 0.00008 0.00005 0.00001 -0.00002 0.00007 0.00005 0.00022 0.00031 0.00030 0.00028 0.00036 0.00036 0.00031 0.00039 0.00039 -0.00032 -0.00043 -0.00037 -0.00048 -0.00038 -0.00049 0.00007 0.00007 0.00001 0.00001 0.00001 0.00001 -0.00032 -0.00042 -0.00023 -0.00033 -0.00028 -0.00038 -0.00008 -0.00011 0.00002 -0.00001 0.00015 0.00010 0.00005 0.00000 -0.00008 -0.00002 -0.00005 0.00001 -0.00006 -0.00003 -0.00001 0.00002 0.00007 0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 2.68880 2.76767 2.33140 2.65077 2.84457 2.35060 2.35775 2.38213 2.75745 2.60706 1.92795 2.69381 2.68350 2.98201 2.92197 2.91786 2.09436 2.88230 2.09266 2.08769 2.08905 2.09144 2.08817 2.08795 2.08826 2.93600 2.89764 2.08401 2.08505 2.89208 2.08471 2.08460 2.85871 2.08121 2.08546 2.68258 2.67916 2.66812 2.07112 2.66974 2.07338 2.67389 2.07043 2.67265 2.07073 2.07100 1.95610 2.01491 2.11211 2.10211 2.06459 2.13268 2.11695 2.03238 1.95592 1.91099 1.84394 1.94889 1.89898 1.90149 1.98523 1.98173 1.85908 1.89214 1.87800 1.86059 1.91577 1.96851 1.93587 1.87869 1.86987 1.89163 1.92049 1.95110 1.93416 1.88989 1.88273 1.88343 2.13240 1.92256 2.22650 1.85904 1.97063 1.97097 1.89235 1.89670 1.87195 1.85516 1.97347 1.96864 1.90112 1.89147 1.87192 2.19233 2.25643 1.83442 2.18385 2.25740 1.84194 2.18436 1.90637 2.19230 1.94794 1.79529 1.87741 1.95409 1.95117 1.93071 2.10028 2.10242 2.08048 2.09931 2.07959 2.10420 2.10406 2.08629 2.09283 2.09769 2.09148 2.09401 2.09326 2.09465 2.09528 2.09155 2.09601 2.09562 -1.63379 1.45379 0.04413 -3.03871 0.08178 -3.07777 1.59262 -2.59264 -0.55370 1.95520 -2.15302 -0.11059 -1.28856 0.88641 2.92883 -3.14154 -0.01800 0.10008 -3.05957 0.00707 -3.13128 -3.08297 0.06186 -0.00128 3.14124 3.08926 -0.05140 1.05331 -1.16901 3.10821 -1.11916 2.94171 0.93574 3.11878 0.89646 -1.10951 3.08873 0.99406 -1.13151 -1.04319 -3.13787 1.01975 1.05619 -1.03848 3.11913 -3.10063 -0.99999 1.10178 1.00600 3.10664 -1.07478 -1.09191 1.00872 3.11050 -0.24923 2.95510 1.97509 -1.10376 -2.29077 0.91356 0.01668 2.10163 -2.05369 2.09174 -2.10649 0.02138 -2.06392 0.02103 2.14890 3.10053 -0.04447 0.97499 -2.17001 -1.05429 2.08390 -3.12293 0.01768 1.02870 -2.11387 -1.00247 2.13815 -1.49889 1.64250 2.78237 -0.35943 0.60480 -2.53700 3.13572 0.00828 -0.00567 -3.13310 -3.13809 0.00057 0.00330 -3.14123 0.00477 -3.13674 3.13200 -0.00951 0.00000 -3.14035 -3.13865 0.00419 -0.00142 3.14041 3.14009 -0.00127 -0.00096 3.14040 3.13939 -0.00244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.004282 0.000756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.827528e-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 1 1 2 3 3 4 5 6 7 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 12 14 14 14 14 15 15 15 19 19 19 20 20 21 21 22 22 23 23 24 24 25 8 13 13 18 19 16 17 18 10 18 34 16 17 10 11 12 26 13 27 28 29 30 31 32 33 15 16 35 36 17 37 38 20 39 40 21 22 23 41 24 42 25 43 25 44 45 1.4229 1.4645 1.2337 1.4027 1.5053 1.2439 1.2477 1.2606 1.4592 1.3796 1.0202 1.4255 1.42 1.5781 1.5462 1.5441 1.1083 1.5252 1.1074 1.1048 1.1055 1.1067 1.105 1.1049 1.1051 1.5537 1.5334 1.1028 1.1034 1.5304 1.1032 1.1031 1.5128 1.1013 1.1036 1.4195 1.4178 1.4119 1.096 1.4128 1.0972 1.415 1.0956 1.4143 1.0958 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 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 8 18 10 10 18 1 1 16 10 10 10 11 11 12 7 7 7 9 9 13 9 9 9 28 28 29 9 9 9 31 31 32 1 1 2 15 15 15 16 16 35 14 14 14 17 17 37 4 4 8 5 5 8 3 3 6 3 3 3 20 20 39 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 3 7 7 7 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 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 19 18 34 34 16 17 17 11 12 26 12 26 26 9 13 27 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 10 10 16 35 36 35 36 36 17 37 38 37 38 38 8 14 14 8 15 15 6 7 7 20 39 40 39 40 40 21 22 22 23 41 41 24 42 42 25 43 43 25 44 44 24 45 45 112.0763 115.4443 121.0128 120.4406 118.2919 122.1924 121.2924 116.4493 112.065 109.488 105.6484 111.6643 108.8059 108.9491 113.7463 113.5472 106.5143 108.4131 107.5962 106.607 109.7654 112.7871 110.9148 107.6412 107.136 108.3846 110.0363 111.791 110.8177 108.2822 107.8722 107.9132 122.1779 110.1546 127.5682 106.5159 112.9076 112.9296 108.4212 108.6758 107.2537 106.2922 113.0704 112.7969 108.9231 108.3763 107.2531 125.6134 129.2828 105.1035 125.1259 129.3393 105.5348 125.1535 109.2276 125.6101 111.6096 102.8668 107.5666 111.9605 111.7922 110.6209 120.3399 120.4579 119.2022 120.2825 119.154 120.5585 120.5537 119.5347 119.9114 120.1885 119.8322 119.9793 119.9354 120.0143 120.0502 119.837 120.0931 120.0699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 8 8 19 19 18 18 18 18 18 18 34 34 34 10 10 34 34 1 1 17 17 1 1 16 16 11 11 11 12 12 12 26 26 26 10 10 10 12 12 12 26 26 26 10 10 10 11 11 11 26 26 26 7 7 9 9 27 27 16 16 16 35 35 35 36 36 36 15 15 35 35 36 36 14 14 37 37 38 38 3 3 39 39 40 40 19 19 22 22 19 19 21 21 20 20 41 41 20 20 42 42 21 21 43 43 22 22 44 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 8 8 13 13 18 18 19 19 19 10 10 10 10 10 10 18 18 18 18 16 16 16 16 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 16 17 2 10 6 7 20 39 40 9 13 27 9 13 27 3 6 3 6 4 14 4 14 5 15 5 15 7 13 27 7 13 27 7 13 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 2 1 2 1 2 17 37 38 17 37 38 17 37 38 4 8 4 8 4 8 5 8 5 8 5 8 21 22 21 22 21 22 23 41 23 41 24 42 24 42 25 43 25 43 25 44 25 44 24 45 24 45 23 45 23 -93.6528 83.289 2.5424 -174.09 4.6794 -176.3541 91.2957 -148.5003 -31.6772 112.009 -123.3701 -6.3446 -73.887 50.734 167.7594 -180.0168 -1.0562 5.7556 -175.2838 0.4154 -179.4047 -176.6658 3.5141 -0.0855 179.9675 177.024 -2.923 60.3553 -66.9789 178.0858 -64.1162 168.5496 53.6143 178.6998 51.3656 -63.5697 176.9836 56.9674 -64.8199 -59.7625 -179.7787 58.434 60.5282 -59.4881 178.7246 -177.6492 -57.2912 63.1322 57.6461 178.0041 -61.5725 -62.5605 57.7974 178.2209 -14.2845 169.3118 113.1638 -63.2399 -131.2559 52.3405 0.9429 120.3968 -117.685 119.8321 -120.7139 1.2043 -118.2716 1.1823 123.1005 177.6658 -2.5231 55.8841 -124.3048 -60.3844 119.4267 -178.9348 1.0091 58.9393 -121.1167 -57.4375 122.5064 -85.8614 94.1325 159.4312 -20.5749 34.6687 -145.3375 179.6679 0.481 -0.3261 -179.5129 -179.8079 0.0269 0.186 -179.9792 0.2778 -179.7203 179.4531 -0.545 0.0032 -179.927 -179.831 0.2388 -0.0855 179.9293 179.9126 -0.0726 -0.0547 179.9305 179.8755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.19169999999974 AuxInfo=1/0/N:11,12,25,23,24,21,22,14,15,19,9,20,16,17,10,13,18,7,8,4,5,2,6,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:45OO1OO1O1O1NNCCCCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s9;s9;s9;s1s2s10;;s14;s4s8s14;s5s8s15;s3s6s7;s3;s19;s20;s20;s21;s22;s23s24;s9;s10;s11;s11;s11;s12;s12;s12;s7;s14;s14;s15;s15;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301723 0.000000 3.980158 5.576514 0.000000 2.871943 3.701514 5.437866 0.000000 2.871971 3.609225 6.365346 4.609461 0.000000 3.504198 4.407474 2.296730 4.217860 6.352614 0.000000 2.577733 3.609745 2.246437 4.805681 4.929225 2.320363 0.000000 1.412182 2.610533 5.210016 2.325722 2.325631 4.620097 3.988620 0.000000 3.498479 3.018609 4.663207 5.970078 4.858404 4.313262 2.484184 4.635628 0.000000 2.399508 2.419736 3.628856 4.621240 4.580737 2.904872 1.442872 3.671582 1.544829 0.000000 3.553002 3.491895 5.104497 6.327322 4.026128 5.258355 3.081168 4.518062 1.531872 2.544321 0.000000 4.777762 4.456928 4.754332 7.184375 6.269546 4.657739 2.982526 6.033115 1.532342 2.563189 2.510662 0.000000 1.363355 1.227291 4.390506 3.496708 3.443665 3.489575 2.457784 2.295641 2.527705 1.526659 2.979883 3.904723 0.000000 3.657550 4.186295 7.142940 2.420617 3.593340 6.310695 6.183591 2.295717 6.778253 5.803110 6.678487 8.217130 4.342425 0.000000 3.657591 4.159562 7.392927 3.593374 2.420616 6.878635 6.215819 2.295721 6.476866 5.792502 6.057579 7.964716 4.328402 1.530076 0.000000 2.419073 3.281446 5.728230 1.221301 3.486122 4.805994 4.809223 1.358735 5.671916 4.518201 5.767751 7.023754 3.166509 1.504805 2.409055 0.000000 2.418969 3.229427 6.189022 3.486061 1.221303 5.866780 4.871440 1.358559 5.111710 4.497367 4.616407 6.569332 3.137130 2.409052 1.504922 2.312907 0.000000 3.147735 4.391450 1.366477 4.609316 5.811851 1.226616 1.380253 4.440015 3.746260 2.490330 4.460900 4.041723 3.275200 6.403451 6.720436 4.931542 5.532352 0.000000 5.020641 6.642745 1.432080 5.843475 7.493031 2.701523 3.568501 6.101073 5.990435 4.848329 6.521821 6.012757 5.510268 7.770261 8.226737 6.358022 7.173650 2.371520 0.000000 6.070431 7.876881 2.388509 7.014758 8.237515 4.178269 4.624760 7.105967 6.994357 6.017258 7.311276 6.899719 6.692268 8.759665 9.106141 7.433751 8.038433 3.653797 1.500500 0.000000 6.288443 8.331197 3.224052 7.060165 8.151211 5.017162 5.329173 7.127471 7.725960 6.715626 7.831408 7.817630 7.146043 8.587408 8.902340 7.402595 7.945047 4.464551 2.508076 1.395023 0.000000 7.138724 8.793282 3.224358 8.279575 9.280990 5.017351 5.329636 8.276917 7.500145 6.716053 7.855658 7.122276 7.609041 10.045111 10.331556 8.688882 9.182483 4.464849 2.508134 1.394882 2.416100 0.000000 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2.108444 6.181799 6.387284 4.844196 5.231471 2.595454 4.907099 6.216108 7.048754 6.864020 8.318878 8.162990 8.813570 2.442273 0.000000 4.616841 4.293542 6.033991 7.359196 4.711384 6.241071 4.068007 5.491220 2.170089 3.495712 1.095924 2.719629 3.971984 7.568943 6.832327 6.754015 5.438648 5.442384 7.456954 8.178181 8.726574 8.606702 9.623806 9.515221 9.990552 2.465876 4.311794 0.000000 3.108712 2.962985 5.521952 5.795717 3.043102 5.516773 3.489267 3.790376 2.188965 2.810526 1.094203 3.476589 2.639980 5.823177 5.082709 5.078610 3.685596 4.811881 6.904956 7.737191 8.118155 8.433984 9.122163 9.404304 9.720201 2.473690 3.776846 1.759482 0.000000 3.587693 4.160851 4.515953 6.451397 4.125904 5.134303 2.823395 4.646948 2.191655 2.835317 1.094459 2.810975 3.380019 6.882351 6.261172 5.919221 4.763795 4.148728 5.946733 6.562142 7.014183 7.075420 7.895382 7.949793 8.326913 3.063978 3.853752 1.764785 1.772905 0.000000 5.616542 5.083529 5.775821 8.095601 6.734437 5.749934 4.017321 6.787985 2.174470 3.509400 2.764609 1.095339 4.695567 8.942276 8.559490 7.843173 7.168359 5.124577 7.047644 7.854941 8.757670 7.991877 9.688342 9.002099 9.799750 2.442794 3.783367 2.518096 3.749067 3.179777 0.000000 5.164314 4.667826 4.855344 7.255764 6.980677 4.394407 3.253409 6.427728 2.174751 2.779630 3.469796 1.094991 4.192491 8.525287 8.448771 7.260924 7.124239 4.026241 5.954323 6.957034 7.999448 7.129438 9.055943 8.297520 9.189105 2.499263 2.592150 3.734935 4.328675 3.811451 1.769354 0.000000 4.887415 5.061658 4.136758 7.378556 6.431859 4.539365 2.747772 6.224348 2.189231 2.884872 2.771713 1.094971 4.284768 8.484337 8.224650 7.241890 6.773714 3.719169 5.399986 6.113436 7.032597 6.237784 7.942105 7.247748 8.038268 3.064769 3.276439 3.057662 3.805725 2.627054 1.768849 1.773944 0.000000 2.931656 4.180008 2.338696 5.428623 4.803642 3.186894 1.015154 4.295919 2.661197 2.128045 2.788667 3.032522 3.019376 6.555166 6.391218 5.276466 4.962956 2.053615 3.768981 4.531700 5.131631 5.158188 6.180782 6.202829 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6.749278 9.289952 9.254857 8.867405 6.902957 2.931784 2.323818 0.000000 4.301311 4.247378 8.197318 4.295060 2.780178 7.546414 6.805513 3.015256 6.693039 6.179355 6.265759 8.217845 4.688883 2.180441 1.093970 3.155005 2.139268 7.421904 9.096922 10.033418 9.900441 11.222911 10.984208 12.189618 12.080427 6.572154 6.733848 6.922258 5.226668 6.625444 8.712822 8.699911 8.596439 7.005174 2.325101 2.931704 1.786719 0.000000 5.613309 6.943869 2.077176 6.325018 8.238840 2.669967 3.912952 6.745704 6.168832 5.059506 6.913429 6.010941 5.883019 8.408549 8.941797 6.947703 7.890147 2.651371 1.097052 2.142588 3.361893 2.648397 4.520626 4.018510 4.781164 6.993443 4.898091 7.802611 7.383912 6.435870 7.042803 5.763079 5.450338 4.260291 9.006459 8.636416 9.414658 9.755830 0.000000 4.808818 6.512146 2.077204 5.124981 7.308480 2.670017 3.912866 5.700809 6.370644 5.059449 6.893551 6.615751 5.440094 7.124069 7.730701 5.750368 6.832821 2.651384 1.097223 2.142699 2.648305 3.361966 4.018279 4.520626 4.781011 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9.8735 -9806.9972 -3201.8464 -1340.1818 -522.3647 -315.0070 -51.1803 -70.8933 -66.8986 -36.3999 -2106.3553 -2112.2295 -768.3404 -119.5352 25.0311 51.4111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.19169999999974 AuxInfo=1/0/N:11,12,25,23,24,21,22,14,15,19,9,20,16,17,10,13,18,7,8,4,5,2,6,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:45OO1OO1O1O1NNCCCCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s9;s9;s9;s1s2s10;;s14;s4s8s14;s5s8s15;s3s6s7;s3;s19;s20;s20;s21;s22;s23s24;s9;s10;s11;s11;s11;s12;s12;s12;s7;s14;s14;s15;s15;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364628 0.000000 4.395815 5.796242 0.000000 2.914274 3.736363 6.003527 0.000000 2.883582 3.500646 6.825262 4.713347 0.000000 4.522635 4.911221 2.364921 5.902302 7.096040 0.000000 2.634740 3.674025 2.268383 4.907127 4.938025 2.348942 0.000000 1.422871 2.670974 5.713213 2.375776 2.368962 5.844760 4.057181 0.000000 3.484804 3.096001 4.617467 6.071196 4.506678 3.918769 2.544416 4.598816 0.000000 2.451639 2.478518 3.654678 4.759580 4.447558 2.874364 1.459197 3.730871 1.578057 0.000000 3.522446 3.726268 5.022243 6.383455 3.726871 5.001921 3.080155 4.473426 1.546227 2.591201 0.000000 4.804294 4.468056 4.581804 7.305007 5.993066 3.696949 3.064611 6.035611 1.544063 2.549540 2.556892 0.000000 1.464541 1.233734 4.623649 3.593186 3.396626 4.033113 2.496776 2.394960 2.517365 1.525235 3.082030 3.869425 0.000000 3.725426 4.297024 7.770570 2.512713 3.692518 7.854499 6.317744 2.349961 6.818456 5.946741 6.695638 8.287222 4.495767 0.000000 3.719916 4.223296 7.996516 3.693738 2.513915 8.174051 6.328050 2.350056 6.403314 5.865025 5.998025 7.930486 4.442034 1.553657 0.000000 2.493545 3.364672 6.332888 1.243885 3.600009 6.357354 4.945932 1.425487 5.751791 4.670063 5.823055 7.131342 3.312658 1.533370 2.473778 0.000000 2.477895 3.231493 6.750828 3.598228 1.247675 6.958731 4.965384 1.420025 4.961150 4.512036 4.488702 6.475917 3.205977 2.467822 1.530425 2.419027 0.000000 3.757498 4.677622 1.402730 5.478599 6.275887 1.260563 1.379602 5.138277 3.554611 2.471232 4.302720 3.576938 3.591184 7.260049 7.472351 5.791416 6.196480 0.000000 5.739904 7.023537 1.505279 6.926990 8.287562 2.796299 3.653430 7.006867 5.904413 4.920850 6.446169 5.639368 5.914628 8.923143 9.303148 7.447519 8.133768 2.459239 0.000000 5.961959 7.329646 2.496300 6.490509 8.671320 3.486705 4.398680 7.052680 6.819666 5.587328 7.397972 6.775012 6.290630 8.674165 9.287172 7.207054 8.305202 3.281093 1.512751 0.000000 6.019754 7.051743 3.311130 6.092958 8.868993 3.362593 4.688297 7.022754 6.963536 5.598237 7.764803 6.982740 6.174566 8.468668 9.245673 6.978951 8.371233 3.558389 2.544199 1.419540 0.000000 6.595852 8.250044 3.385149 6.910382 9.170034 4.827642 5.347898 7.547098 7.858579 6.627491 8.237728 7.912182 7.180076 8.988290 9.639723 7.616875 8.759948 4.419798 2.544174 1.417765 2.447242 0.000000 6.688736 7.739875 4.560276 6.142484 9.527470 4.636467 5.804369 7.481919 8.090650 6.631719 8.869795 8.248292 6.963739 8.582870 9.551498 7.174592 8.874069 4.815994 3.841812 2.455599 1.411917 2.823303 0.000000 7.215481 8.849035 4.617491 6.958072 9.812035 5.790398 6.352492 7.980067 8.875856 7.524222 9.289830 9.051400 7.872700 9.099832 9.937251 7.800489 9.245488 5.486473 3.844395 2.458115 2.828610 1.412757 2.448204 0.000000 7.258561 8.615630 5.099788 6.587268 9.981444 5.712792 6.550980 7.949406 8.980642 7.526951 9.577741 9.201612 7.775358 8.901389 9.894415 7.587451 9.299981 5.652076 4.351999 2.839252 2.450465 2.447519 1.414955 1.414314 0.000000 3.843749 2.723343 5.585856 6.180559 4.528411 4.585824 3.441991 4.724325 1.108290 2.159182 2.173469 2.173437 2.620776 6.749967 6.297587 5.806891 4.965107 4.413938 6.828392 7.652534 7.639484 8.732771 8.694451 9.672341 9.655965 0.000000 3.232008 2.746436 3.863006 4.999216 5.377760 2.367914 2.067412 4.420126 2.184747 1.107379 3.522726 2.702768 2.125580 6.459736 6.555994 5.124771 5.319943 2.490806 4.879536 5.475749 5.257096 6.660766 6.286014 7.502718 7.339934 2.478354 0.000000 4.565939 4.488330 5.942636 7.393097 4.287253 5.848728 4.101644 5.398012 2.183264 3.545402 1.104760 2.799430 4.039879 7.519049 6.675557 6.766085 5.214018 5.236057 7.319959 8.364775 8.755303 9.220747 9.901006 10.317950 10.629887 2.508676 4.349116 0.000000 2.977124 3.283797 5.454705 5.771868 2.629517 5.531047 3.418145 3.655202 2.221927 2.853603 1.105476 3.535111 2.761350 5.767842 4.956305 5.051771 3.462349 4.766417 6.933566 7.716219 8.033207 8.462642 9.016806 9.404830 9.660013 2.547603 3.865117 1.784042 0.000000 3.683676 4.455909 4.388952 6.588271 4.153684 4.831401 2.817273 4.756179 2.199422 2.888397 1.106736 2.807411 3.573288 7.042104 6.403569 6.095609 4.875481 3.947941 5.815109 6.842151 7.392601 7.583500 8.536457 8.705430 9.137518 3.101867 3.862611 1.779287 1.794072 0.000000 5.623512 5.141789 5.555137 8.215436 6.373623 4.766557 4.080941 6.764106 2.185024 3.517832 2.786297 1.105012 4.681632 8.984949 8.474972 7.935876 7.015894 4.642626 6.597494 7.801791 8.057307 8.913590 9.339139 10.089817 10.281982 2.526584 3.719304 2.573439 3.811650 3.122806 0.000000 5.220268 4.594959 4.766636 7.418848 6.688796 3.343679 3.408279 6.449169 2.207159 2.787466 3.527060 1.104894 4.122623 8.616078 8.413286 7.393732 7.029604 3.609610 5.622294 6.685044 6.706263 7.936849 7.956755 9.020891 9.030890 2.521956 2.476580 3.807546 4.398895 3.836230 1.791045 0.000000 4.925331 5.083603 3.831674 7.470144 6.305528 3.378108 2.767562 6.257393 2.195016 2.821123 2.829632 1.105060 4.260831 8.579023 8.265137 7.354867 6.775426 3.078819 4.847655 6.107074 6.500769 7.184132 7.826881 8.405701 8.689587 3.099177 3.076347 3.183137 3.849691 2.629134 1.786536 1.786905 0.000000 2.437271 4.030996 2.366365 4.882376 4.505522 3.230722 1.020231 3.792347 2.995852 2.163014 3.009277 3.655711 2.802919 6.064612 5.972581 4.780567 4.590953 2.068428 3.864941 4.572999 5.073748 5.286344 6.117163 6.298164 6.664982 3.939248 2.995706 4.056576 3.188366 2.507040 4.547413 4.208214 3.248282 0.000000 4.416833 4.466655 8.464416 2.831529 4.414258 8.283602 6.942539 3.112759 7.280219 6.410359 7.313339 8.742718 4.914297 1.102819 2.227987 2.153176 3.239366 7.832861 9.565060 9.266291 8.908491 9.654276 8.952376 9.698564 9.355010 7.067735 6.781285 8.098442 6.408146 7.772345 9.431523 8.968423 9.134571 6.820850 0.000000 4.384446 5.294147 8.117593 2.859452 4.411379 8.429153 6.906922 3.082079 7.670902 6.726318 7.474788 9.108459 5.350252 1.103356 2.228671 2.156878 3.229003 7.772552 9.200305 8.826522 8.667504 8.971205 8.652659 8.960692 8.801962 7.699561 7.260421 8.329380 6.551495 7.699788 9.839235 9.461746 9.304159 6.558162 1.776350 0.000000 4.392383 5.208304 8.470096 4.432283 2.856335 8.903738 6.937994 3.095583 7.105558 6.627295 6.502931 8.613861 5.291646 2.230280 1.103185 3.250648 2.157377 8.095728 9.785967 9.765298 9.839932 9.985252 10.122351 10.267459 10.334316 7.088478 7.405345 7.137625 5.435005 6.794237 9.121228 9.185961 8.866636 6.443594 2.991417 2.415911 0.000000 4.394483 4.335354 8.770975 4.394864 2.839686 8.732864 6.940670 3.099680 6.650127 6.273587 6.286946 8.193751 4.818829 2.226850 1.103122 3.228998 2.150242 8.120653 10.097654 10.134331 10.023161 10.574986 10.352530 10.891449 10.783858 6.366328 6.903625 6.838934 5.233021 6.846360 8.648664 8.644268 8.655517 6.679129 2.410441 3.001358 1.776449 0.000000 6.394856 7.833864 2.053565 7.738101 8.756593 3.741253 4.290294 7.657051 6.461395 5.644111 6.813936 6.107977 6.673622 9.605253 9.896158 8.178190 8.693891 3.257898 1.101329 2.178860 3.444677 2.680762 4.617117 4.081073 4.872732 7.460185 5.729269 7.621160 7.342106 6.042345 6.970030 6.211482 5.186092 4.315010 10.322551 9.829072 10.286919 10.727684 0.000000 6.167624 7.109269 2.118139 7.398551 8.736413 2.388736 3.869165 7.487655 5.824130 4.936160 6.571785 5.335999 6.082553 9.453294 9.826237 7.945915 8.618877 2.530153 1.103584 2.178498 2.729999 3.402829 4.111809 4.588260 4.871703 6.683894 4.689351 7.374094 7.172195 6.040404 6.273052 5.138115 4.592474 4.317821 10.014281 9.824673 10.395113 10.541524 1.812986 0.000000 5.853498 6.543486 3.341775 6.078787 8.713010 2.634273 4.364031 6.920917 6.395305 5.071860 7.370431 6.329704 5.748811 8.459648 9.189497 6.940452 8.259400 3.181490 2.739856 2.175345 1.095988 3.437098 2.183619 3.924536 3.446859 6.990561 4.553731 8.318325 7.704780 7.111439 7.400429 5.920598 5.951510 4.951157 8.821523 8.790264 9.878170 9.875281 3.775337 2.539421 0.000000 6.877216 8.689051 3.481529 7.477965 9.260091 5.319653 5.558943 7.848858 8.036822 6.940982 8.241706 8.047883 7.550684 9.371085 9.891257 8.051414 8.956192 4.732803 2.747748 2.178874 3.441130 1.097186 3.920487 2.178441 3.441451 8.988268 7.108411 9.177805 8.492117 7.470659 8.983739 8.194507 7.220980 5.342488 10.126117 9.323326 10.143304 10.857716 2.448334 3.715914 4.341638 0.000000 7.034233 7.809999 5.357095 6.173122 9.880084 5.007071 6.319404 7.736806 8.435201 6.947276 9.334031 8.625686 7.180974 8.669378 9.737827 7.293687 9.153309 5.374801 4.718181 3.446719 2.175540 3.918925 1.095623 3.441290 2.179856 8.921217 6.472733 10.359943 9.450636 9.115414 9.720605 8.227695 8.322769 6.735321 8.906866 8.772075 10.381824 10.469710 5.575775 4.822891 2.514192 5.016107 0.000000 7.906892 9.680155 5.443554 7.558107 10.365121 6.814535 7.195877 8.577836 9.737887 8.409420 10.034426 9.953871 8.691578 9.562981 10.403650 8.360039 9.786920 6.415584 4.721167 3.449464 3.924389 2.178386 3.442021 1.095782 2.180173 10.559516 8.467766 11.059756 10.101309 9.395767 10.972413 9.988975 9.271126 7.026425 10.203410 9.308394 10.634869 11.402210 4.774734 5.532590 5.020312 2.508013 4.347854 0.000000 7.975035 9.297186 6.160410 6.940923 10.646811 6.696789 7.504361 8.525296 9.906070 8.412688 10.503083 10.194893 8.533119 9.223181 10.328853 8.002241 9.876343 6.665414 5.447921 3.935175 3.443192 3.441103 2.181327 2.180502 1.095924 10.531795 8.209534 11.571502 10.519020 10.097202 11.284162 10.004460 9.724358 7.602647 9.614707 9.033217 10.747211 11.217088 5.949009 5.947707 4.353108 4.347243 2.511926 2.512157 0.000000 0.2748525 0.1271450 0.0967926 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= 273 273 273 273 274 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 14915 LenP2D= 45424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.10D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 273 275 275 275 275 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1218.43878631964 -1217.04756220938 1.391224110263 -1218.28952142789 -1.241959218513 -1219.02584219097 -0.736320763079 -1219.02811730009 -0.002275109122 -1219.10475740902 -0.076640108932 -1219.10887008311 -0.004112674083 -1219.10949467383 -0.000624590727 -1219.10957508710 -0.000080413265 -1219.10961227148 -0.000037184379 -1219.10981571313 -0.000203441649 -1219.10980870872 0.000007004411 -1219.10981726637 -0.000008557658 -1219.10981735202 -0.000000085645 -1219.10981743566 -0.000000083641 -1219.10981744416 -0.000000008496 -1219.10981744455 -0.000000000390 -1219.10981744467 -0.000000000120 -1219.10981744465 0.000000000020 -1219.10981744 19 1.215257273545e+03 -7.247406144153e+03 2.614193676496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.11814117e-03 -2.13903515e-01 1.13075611e+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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021150147 -0.030003262 0.015695152 0.025454222 -0.002524696 -0.005178354 -0.002337787 0.007533872 0.030867976 -0.027058106 0.003993218 -0.033607477 -0.009454080 0.030180923 0.035131089 0.010373656 -0.005306522 -0.044818382 -0.012570326 0.003250370 0.008862039 -0.027578434 0.024102523 0.001087168 0.004420738 0.005664073 0.008558163 -0.009251653 -0.005656699 -0.005120093 0.004153874 -0.000545573 0.002451422 -0.001703116 -0.001804483 -0.005964356 0.000618001 0.045658458 -0.016091660 0.009558938 -0.007556147 0.007033974 0.006111273 -0.011443373 -0.004070794 0.021368692 -0.029871258 -0.020328080 0.032219272 -0.017748585 0.016011811 0.015269354 0.013224661 0.025248266 -0.019007291 -0.013830161 -0.015137752 0.014410735 0.004658895 -0.008155046 0.003722776 -0.008976037 0.002610502 -0.004786586 0.008594564 -0.002144327 0.000276675 -0.010391504 0.005879640 -0.008632197 0.008198751 0.000736539 -0.010254200 -0.002776008 0.007362491 0.004823114 -0.001929189 -0.005166736 0.002785341 0.001042592 -0.006583825 0.000473997 0.004658347 0.002862626 0.004332136 -0.005851127 0.001822194 -0.006212731 -0.002811033 0.004789431 0.003031747 0.004003342 0.003148616 -0.003126908 0.002735173 -0.006412786 -0.005898753 -0.001533715 0.001918236 -0.002046734 -0.000941474 0.004195296 0.000752964 -0.001657997 -0.006808992 -0.001183359 -0.005017607 -0.005170042 0.002189239 -0.000774917 0.006980215 0.004102114 0.002554794 0.005234768 0.000800144 0.003385113 -0.005617760 0.004223570 -0.003376168 -0.003657130 0.005863928 -0.003053753 -0.001724067 0.001795815 0.005175109 -0.003971740 -0.000334260 -0.005784696 0.003160142 -0.005113505 0.004135375 0.000416818 -0.005432145 -0.001584173 0.003664827 0.045658458 0.012556300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.14220747728 -1219.14226407924 -0.000056601959 -1219.14226312874 0.000000950500 -1219.14226436883 -0.000001240089 -1219.14226443259 -0.000000063766 -1219.14226444991 -0.000000017324 -1219.14226445034 -0.000000000426 -1219.14226445036 -0.000000000020 -1219.14226445040 -0.000000000039 -1219.14226445 9 1.213493975963e+03 -7.222348237139e+03 2.603075013737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.870091 -18.800848 -18.799285 -18.782210 -18.779598 -18.748479 -14.118979 -14.036694 -10.059109 -10.047670 -10.044845 -10.043072 -9.974920 -9.955437 -9.947011 -9.946117 -9.923080 -9.914842 -9.907579 -9.907219 -9.906800 -9.904787 -9.902301 -9.886934 -9.885325 -1.073277 -1.006718 -1.004411 -0.986137 -0.977230 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13263 0.85891 0.97174 0.94277 1.14254 1.04009 1.15673 0.36211 0.27067 0.32918 1.13255 0.85909 0.98234 0.85066 1.05989 1.18495 1.12791 0.25892 0.38333 0.33424 1.13240 0.85930 0.95030 0.89365 0.97475 1.28742 1.15109 0.18927 0.49128 0.35740 1.13256 0.85911 0.98247 0.84826 1.07913 1.27603 1.01351 0.26580 0.40707 0.30730 1.13254 0.85913 0.97947 0.85287 1.22547 1.09571 1.05106 0.39815 0.24556 0.35376 1.13251 0.85920 0.97007 0.86104 1.27067 1.08282 1.03302 0.43730 0.41505 0.24312 1.15906 0.83123 0.81630 0.71586 0.93836 1.20905 0.99206 0.09111 0.47761 0.16433 1.15942 0.83077 0.85124 0.68032 0.96837 0.90581 1.12928 0.15066 0.10544 0.34197 1.17438 0.81414 0.72711 0.56497 0.88246 0.82258 0.89018 0.09505 0.03395 0.04805 1.17432 0.81400 0.72825 0.65273 0.82047 0.86905 0.92375 0.00609 0.05120 0.16181 1.17422 0.81431 0.72073 0.71597 0.91807 0.93390 0.86335 0.21364 0.24387 0.13069 1.17424 0.81431 0.72460 0.70275 0.90827 0.87804 0.92260 0.18602 0.16432 0.22656 1.17476 0.81365 0.81691 0.28974 0.83360 0.81988 0.74719 0.08372 0.08768 0.09363 1.17422 0.81425 0.72596 0.65373 0.86060 0.90753 0.92519 0.09866 0.14249 0.19814 1.17422 0.81425 0.72568 0.65529 0.91746 0.83859 0.93817 0.16386 0.06045 0.21336 1.17460 0.81413 0.80047 0.22444 0.87066 0.82982 0.76705 0.08562 0.10108 0.11763 1.17459 0.81411 0.80091 0.22271 0.81029 0.91127 0.74657 0.10865 0.05156 0.13359 1.17451 0.81433 0.80148 0.13015 0.84550 0.78032 0.84391 0.05648 0.15089 0.08652 1.17441 0.81407 0.74264 0.71720 0.67938 0.93420 0.97850 0.06540 0.13327 0.24097 1.17439 0.81404 0.75872 0.36434 0.80955 0.87556 0.90375 0.13988 -0.12679 -0.19138 1.17441 0.81403 0.75515 0.56447 0.79193 0.90312 0.91117 0.21805 0.07756 0.15520 1.17441 0.81406 0.75484 0.54430 0.79448 0.90172 0.90937 0.20260 0.11012 0.18550 1.17442 0.81414 0.75642 0.52104 0.78852 0.89935 0.91553 0.17670 0.04790 0.12995 1.17442 0.81416 0.75585 0.51998 0.79815 0.89715 0.90892 0.22211 0.04849 0.08587 1.17443 0.81417 0.75714 0.53081 0.78974 0.91516 0.89325 0.19742 0.15753 0.00195 0.51393 0.25116 0.50009 0.19494 0.50983 0.26961 0.50836 0.22128 0.50978 0.28581 0.50986 0.27128 0.51027 0.26286 0.50953 0.26671 0.48525 0.16840 0.50581 0.22235 0.50617 0.22281 0.50622 0.22311 0.50560 0.22216 0.51531 0.26398 0.50805 0.24692 0.51166 0.21844 0.51601 0.25276 0.51567 0.25586 0.51610 0.25786 0.51586 0.25523 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 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 H H H H H H H H H H H H H H H H H H H H -0.207386 -0.173881 -0.286857 -0.171233 -0.193715 -0.304786 -0.394976 -0.123283 -0.052871 -0.201657 -0.728738 -0.701710 0.239250 -0.500778 -0.501328 0.214510 0.225747 0.315907 -0.480044 0.477932 -0.365090 -0.391415 -0.223990 -0.225095 -0.231612 0.234914 0.304967 0.220554 0.270362 0.204413 0.218858 0.226869 0.223767 0.346348 0.271841 0.271016 0.270668 0.272245 0.220710 0.245030 0.269895 0.231236 0.228465 0.226032 0.228908 0.00000 5.66200984e-01 -6.41765041e-01 1.09926688e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4391 -1.6312 2.7941 3.5410 -132.9548 -129.8045 -146.4927 -11.7184 -1.6223 -6.5807 3.4625 6.6129 -10.0754 -11.7184 -1.6223 -6.5807 47.1461 -46.7836 -55.5086 58.1927 -113.4779 16.3582 -6.0910 -38.2542 6.1482 -46.2029 -9507.8050 -3961.9287 -1113.5177 -291.5458 -687.1950 -35.1752 211.9386 -524.0919 264.5677 -1823.5852 -1757.0574 -831.5107 -25.1559 -94.0946 -31.7460 0 -1219.1422645 5.395E-9 8.797E-6 2.5742924,4.9164983,-7.4907907,-8.7123689,-1.2061211,-4.8925593 C01 [X(C17H20N2O6)] 0.566201 -0.641765 1.0992669 @ 0.000013098 -0.000010665 0.000015624 -0.000001471 0.000000008 -0.000000055 0.000002111 -0.000007314 0.000009956 -0.000008884 0.000000301 -0.000004031 0.000001242 -0.000007465 -0.000006519 -0.000002799 -0.000008151 -0.000011788 -0.000001973 -0.000026140 -0.000010459 -0.000040861 0.000002286 0.000011111 -0.000009145 -0.000024860 -0.000006756 0.000005746 0.000019485 -0.000001205 0.000002473 0.000006409 -0.000003304 0.000005940 0.000005577 0.000000191 0.000002781 0.000006597 -0.000015192 -0.000003929 -0.000005483 -0.000005018 -0.000003626 0.000004714 0.000006301 0.000027007 0.000001302 0.000001477 0.000009074 0.000003548 -0.000004710 0.000002452 0.000013401 0.000010299 0.000009198 0.000025214 -0.000013136 -0.000013492 -0.000011341 0.000024693 0.000011608 -0.000005150 -0.000015656 0.000010312 0.000019806 -0.000009107 -0.000000696 0.000010271 0.000001719 -0.000005680 -0.000011177 0.000000700 -0.000003866 0.000001117 0.000015204 0.000000406 0.000001022 -0.000000651 -0.000002672 -0.000006249 -0.000004999 0.000002955 -0.000002493 -0.000002990 0.000000482 -0.000002573 0.000000261 0.000002549 -0.000001521 0.000001589 0.000001851 -0.000002920 -0.000002805 -0.000000273 -0.000003512 -0.000003449 0.000000850 0.000000425 -0.000003538 0.000001893 0.000012715 0.000003303 -0.000003565 -0.000002616 0.000002336 -0.000003660 -0.000000715 0.000000922 0.000002122 -0.000002588 -0.000001906 -0.000001509 -0.000000524 -0.000000296 0.000001781 0.000000935 0.000002113 -0.000002454 -0.000002901 0.000005833 -0.000001021 0.000006792 0.000002234 -0.000000546 0.000001205 0.000001806 -0.000003604 -0.000001448 0.000003567 -0.000000318 0.000002986 0.000003827 -0.000001887 0.000001690 0.000002506 328.19169999999974 AuxInfo=1/0/N:11,12,25,23,24,21,22,14,15,19,9,20,16,17,10,13,18,7,8,4,5,2,6,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:45OO1OO1O1O1NNCCCCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s9;s9;s9;s1s2s10;;s14;s4s8s14;s5s8s15;s3s6s7;s3;s19;s20;s20;s21;s22;s23s24;s9;s10;s11;s11;s11;s12;s12;s12;s7;s14;s14;s15;s15;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000100051 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H20N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.19169999999974 0 1 AuxInfo=1/0/N:11,12,25,23,24,21,22,14,15,19,9,20,16,17,10,13,18,7,8,4,5,2,6,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:45OO1OO1O1O1NNCCCCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s9;s9;s9;s1s2s10;;s14;s4s8s14;s5s8s15;s3s6s7;s3;s19;s20;s20;s21;s22;s23s24;s9;s10;s11;s11;s11;s12;s12;s12;s7;s14;s14;s15;s15;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11734.inp" -scrdir="/scratch/" chk=000100051-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 000100051 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 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 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 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 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 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 (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| 0.000206 0.000058 0.095915 0.025888 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.290912e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2186.6369928550 290 680 290 92 92 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 45 45 45 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 0 328.19169999999974 AuxInfo=1/0/N:11,12,25,23,24,21,22,14,15,19,9,20,16,17,10,13,18,7,8,4,5,2,6,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:45OO1OO1O1O1NNCCCCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s9;s9;s9;s1s2s10;;s14;s4s8s14;s5s8s15;s3s6s7;s3;s19;s20;s20;s21;s22;s23s24;s9;s10;s11;s11;s11;s12;s12;s12;s7;s14;s14;s15;s15;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364627 0.000000 4.395814 5.796242 0.000000 2.914274 3.736363 6.003528 0.000000 2.883582 3.500646 6.825262 4.713346 0.000000 4.522634 4.911221 2.364921 5.902301 7.096040 0.000000 2.634739 3.674025 2.268383 4.907127 4.938024 2.348942 0.000000 1.422871 2.670973 5.713213 2.375776 2.368962 5.844760 4.057181 0.000000 3.484804 3.096001 4.617468 6.071196 4.506678 3.918769 2.544417 4.598816 0.000000 2.451638 2.478517 3.654679 4.759580 4.447557 2.874363 1.459198 3.730871 1.578058 0.000000 3.522445 3.726267 5.022242 6.383454 3.726871 5.001921 3.080155 4.473426 1.546227 2.591201 0.000000 4.804293 4.468056 4.581804 7.305007 5.993065 3.696949 3.064611 6.035610 1.544062 2.549540 2.556892 0.000000 1.464541 1.233734 4.623649 3.593186 3.396625 4.033113 2.496776 2.394960 2.517365 1.525235 3.082030 3.869425 0.000000 3.725427 4.297024 7.770570 2.512713 3.692518 7.854499 6.317744 2.349961 6.818457 5.946741 6.695638 8.287222 4.495767 0.000000 3.719917 4.223296 7.996517 3.693737 2.513915 8.174051 6.328050 2.350056 6.403314 5.865025 5.998025 7.930486 4.442034 1.553657 0.000000 2.493546 3.364672 6.332889 1.243885 3.600009 6.357354 4.945932 1.425487 5.751791 4.670063 5.823055 7.131342 3.312658 1.533370 2.473778 0.000000 2.477895 3.231493 6.750828 3.598228 1.247675 6.958730 4.965384 1.420025 4.961150 4.512036 4.488702 6.475917 3.205977 2.467822 1.530425 2.419027 0.000000 3.757498 4.677622 1.402730 5.478600 6.275887 1.260562 1.379603 5.138277 3.554612 2.471233 4.302720 3.576938 3.591184 7.260050 7.472351 5.791417 6.196480 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5.790398 6.352492 7.980066 8.875856 7.524222 9.289829 9.051400 7.872699 9.099832 9.937251 7.800489 9.245487 5.486473 3.844395 2.458115 2.828610 1.412757 2.448204 0.000000 7.258561 8.615630 5.099789 6.587268 9.981444 5.712793 6.550981 7.949406 8.980643 7.526951 9.577741 9.201612 7.775358 8.901389 9.894415 7.587452 9.299981 5.652077 4.351999 2.839252 2.450465 2.447518 1.414955 1.414314 0.000000 3.843749 2.723343 5.585855 6.180559 4.528410 4.585824 3.441990 4.724325 1.108289 2.159182 2.173469 2.173437 2.620776 6.749967 6.297587 5.806891 4.965107 4.413938 6.828392 7.652534 7.639484 8.732771 8.694450 9.672341 9.655965 0.000000 3.232008 2.746435 3.863007 4.999216 5.377760 2.367914 2.067413 4.420126 2.184748 1.107379 3.522726 2.702768 2.125580 6.459736 6.555994 5.124771 5.319944 2.490806 4.879536 5.475749 5.257096 6.660766 6.286013 7.502718 7.339934 2.478354 0.000000 4.565939 4.488330 5.942637 7.393097 4.287254 5.848729 4.101644 5.398013 2.183264 3.545403 1.104761 2.799430 4.039880 7.519050 6.675557 6.766086 5.214019 5.236058 7.319960 8.364776 8.755304 9.220748 9.901006 10.317951 10.629888 2.508676 4.349116 0.000000 2.977124 3.283797 5.454706 5.771868 2.629517 5.531047 3.418145 3.655202 2.221927 2.853604 1.105476 3.535111 2.761351 5.767843 4.956305 5.051772 3.462349 4.766418 6.933566 7.716220 8.033208 8.462642 9.016806 9.404830 9.660014 2.547602 3.865118 1.784042 0.000000 3.683676 4.455909 4.388952 6.588271 4.153684 4.831401 2.817273 4.756179 2.199423 2.888398 1.106736 2.807411 3.573289 7.042105 6.403570 6.095609 4.875482 3.947941 5.815109 6.842151 7.392601 7.583501 8.536457 8.705430 9.137518 3.101867 3.862612 1.779288 1.794072 0.000000 5.623511 5.141789 5.555138 8.215436 6.373623 4.766558 4.080941 6.764106 2.185024 3.517832 2.786297 1.105013 4.681632 8.984949 8.474972 7.935876 7.015894 4.642626 6.597494 7.801791 8.057307 8.913590 9.339138 10.089817 10.281982 2.526584 3.719305 2.573439 3.811650 3.122807 0.000000 5.220268 4.594959 4.766636 7.418848 6.688796 3.343680 3.408280 6.449169 2.207159 2.787466 3.527060 1.104894 4.122623 8.616079 8.413286 7.393733 7.029604 3.609610 5.622294 6.685044 6.706263 7.936849 7.956755 9.020892 9.030891 2.521956 2.476581 3.807546 4.398895 3.836230 1.791044 0.000000 4.925331 5.083603 3.831675 7.470145 6.305528 3.378109 2.767563 6.257393 2.195016 2.821123 2.829632 1.105059 4.260831 8.579023 8.265137 7.354868 6.775426 3.078820 4.847656 6.107075 6.500770 7.184133 7.826882 8.405701 8.689589 3.099177 3.076348 3.183137 3.849691 2.629134 1.786536 1.786905 0.000000 2.437270 4.030996 2.366365 4.882376 4.505521 3.230722 1.020231 3.792347 2.995853 2.163015 3.009277 3.655711 2.802919 6.064611 5.972580 4.780568 4.590952 2.068429 3.864941 4.572999 5.073749 5.286344 6.117163 6.298163 6.664982 3.939247 2.995707 4.056577 3.188366 2.507040 4.547414 4.208214 3.248283 0.000000 4.416834 4.466655 8.464417 2.831529 4.414258 8.283602 6.942539 3.112760 7.280219 6.410359 7.313339 8.742718 4.914297 1.102819 2.227988 2.153176 3.239366 7.832861 9.565060 9.266291 8.908492 9.654277 8.952376 9.698564 9.355011 7.067735 6.781285 8.098442 6.408147 7.772345 9.431523 8.968424 9.134571 6.820851 0.000000 4.384446 5.294146 8.117593 2.859451 4.411378 8.429152 6.906921 3.082078 7.670902 6.726317 7.474787 9.108458 5.350252 1.103356 2.228671 2.156877 3.229002 7.772552 9.200304 8.826521 8.667504 8.971205 8.652659 8.960691 8.801962 7.699560 7.260420 8.329380 6.551494 7.699788 9.839235 9.461746 9.304158 6.558161 1.776350 0.000000 4.392383 5.208304 8.470096 4.432283 2.856335 8.903737 6.937993 3.095583 7.105558 6.627295 6.502930 8.613860 5.291646 2.230280 1.103185 3.250648 2.157376 8.095728 9.785967 9.765298 9.839933 9.985252 10.122351 10.267458 10.334316 7.088478 7.405345 7.137625 5.435005 6.794238 9.121228 9.185961 8.866636 6.443593 2.991417 2.415911 0.000000 4.394484 4.335354 8.770975 4.394864 2.839686 8.732864 6.940669 3.099680 6.650127 6.273586 6.286945 8.193751 4.818829 2.226850 1.103121 3.228998 2.150242 8.120653 10.097654 10.134331 10.023161 10.574986 10.352530 10.891449 10.783858 6.366327 6.903625 6.838933 5.233021 6.846360 8.648664 8.644268 8.655517 6.679128 2.410441 3.001358 1.776449 0.000000 6.394855 7.833864 2.053565 7.738101 8.756592 3.741253 4.290294 7.657051 6.461396 5.644111 6.813936 6.107977 6.673622 9.605253 9.896158 8.178190 8.693891 3.257898 1.101329 2.178859 3.444677 2.680763 4.617117 4.081073 4.872733 7.460185 5.729269 7.621161 7.342106 6.042345 6.970030 6.211482 5.186092 4.315010 10.322551 9.829071 10.286919 10.727684 0.000000 6.167623 7.109268 2.118139 7.398552 8.736412 2.388736 3.869166 7.487655 5.824130 4.936160 6.571785 5.335999 6.082552 9.453294 9.826237 7.945916 8.618877 2.530153 1.103584 2.178498 2.730000 3.402829 4.111809 4.588261 4.871704 6.683893 4.689351 7.374094 7.172195 6.040404 6.273052 5.138114 4.592474 4.317821 10.014281 9.824673 10.395113 10.541524 1.812985 0.000000 5.853497 6.543485 3.341774 6.078787 8.713009 2.634272 4.364031 6.920917 6.395305 5.071859 7.370430 6.329703 5.748810 8.459648 9.189497 6.940452 8.259400 3.181489 2.739855 2.175345 1.095988 3.437098 2.183619 3.924537 3.446860 6.990560 4.553730 8.318325 7.704780 7.111439 7.400429 5.920597 5.951510 4.951157 8.821524 8.790263 9.878169 9.875281 3.775336 2.539421 0.000000 6.877216 8.689051 3.481528 7.477965 9.260090 5.319653 5.558943 7.848857 8.036822 6.940981 8.241706 8.047882 7.550683 9.371085 9.891257 8.051414 8.956191 4.732803 2.747748 2.178874 3.441130 1.097186 3.920487 2.178441 3.441452 8.988267 7.108410 9.177805 8.492117 7.470658 8.983739 8.194507 7.220980 5.342488 10.126117 9.323326 10.143304 10.857716 2.448334 3.715914 4.341638 0.000000 7.034233 7.809999 5.357095 6.173122 9.880084 5.007071 6.319404 7.736806 8.435201 6.947275 9.334031 8.625686 7.180974 8.669378 9.737827 7.293687 9.153308 5.374801 4.718181 3.446719 2.175540 3.918924 1.095623 3.441289 2.179856 8.921217 6.472733 10.359944 9.450636 9.115414 9.720605 8.227695 8.322769 6.735321 8.906866 8.772074 10.381824 10.469709 5.575775 4.822892 2.514193 5.016107 0.000000 7.906892 9.680155 5.443554 7.558107 10.365120 6.814535 7.195876 8.577835 9.737887 8.409420 10.034426 9.953870 8.691577 9.562981 10.403650 8.360039 9.786919 6.415584 4.721167 3.449464 3.924389 2.178386 3.442022 1.095783 2.180173 10.559516 8.467765 11.059756 10.101309 9.395766 10.972413 9.988975 9.271127 7.026425 10.203410 9.308393 10.634868 11.402209 4.774733 5.532590 5.020313 2.508013 4.347854 0.000000 7.975035 9.297186 6.160410 6.940924 10.646810 6.696789 7.504361 8.525295 9.906070 8.412688 10.503082 10.194893 8.533119 9.223181 10.328853 8.002242 9.876343 6.665414 5.447920 3.935175 3.443192 3.441102 2.181328 2.180501 1.095923 10.531794 8.209534 11.571503 10.519021 10.097202 11.284162 10.004461 9.724358 7.602647 9.614708 9.033216 10.747211 11.217089 5.949008 5.947707 4.353108 4.347243 2.511926 2.512157 0.000000 C17H20N2O6 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 0 328.19169999999974 AuxInfo=1/0/N:11,12,25,23,24,21,22,14,15,19,9,20,16,17,10,13,18,7,8,4,5,2,6,3,1/E:(1,2)(4,5)(6,7)(8,9)(13,14)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,22.1,23.1/rA:45OO1OO1O1O1NNCCCCC3CCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;;s7s9;s9;s9;s1s2s10;;s14;s4s8s14;s5s8s15;s3s6s7;s3;s19;s20;s20;s21;s22;s23s24;s9;s10;s11;s11;s11;s12;s12;s12;s7;s14;s14;s15;s15;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2748525 0.1271450 0.0967926 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= 18145 NPrTT= 93250 LenC2= 14915 LenP2D= 45424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.10D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 277 277 277 277 277 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1218.49758817952 -1216.91104240200 1.586545777522 -1218.19795037921 -1.286907977212 -1219.03139443980 -0.833444060582 -1219.02617103610 0.005223403697 -1219.09687947681 -0.070708440705 -1219.13974665711 -0.042867180304 -1219.14187852834 -0.002131871229 -1219.14193684281 -0.000058314474 -1219.14201386104 -0.000077018226 -1219.14225615656 -0.000242295525 -1219.14224616040 0.000009996165 -1219.14225771028 -0.000011549878 -1219.14225794508 -0.000000234800 -1219.14225803263 -0.000000087553 -1219.14225804367 -0.000000011044 -1219.14225804458 -0.000000000909 -1219.14225804463 -0.000000000047 -1219.14225804462 0.000000000012 -1219.14225804 19 1.213494053222e+03 -7.222348526296e+03 2.603075222174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825950. IVT= 274900 IEndB= 274900 NGot= 939524096 MDV= 49019087 LenX= 49019087 LenY= 48934546 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564426. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 3.11D+02 5.55D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.75D+02 3.20D+00. 135 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 6.59D-01 9.38D-02. 135 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 3.37D-04 1.81D-03. 98 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 7.91D-08 2.60D-05. 12 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 6.98D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.55D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 653 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.711 -18.740 236.666 3.117 -6.907 181.990 348.081 -55.555 391.715 9.362 -21.900 391.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5028.500S 2017-07-26T12:03:35.000+02:00 -18.87009 -18.80085 -18.79929 -18.78220 -18.77961 -18.74848 -14.11897 -14.03669 -10.05911 -10.04767 -10.04484 -10.04307 -9.97492 -9.95545 -9.94701 -9.94612 -9.92307 -9.91484 -9.90757 -9.90721 -9.90680 -9.90478 -9.90230 -9.88693 -9.88532 -1.07327 -1.00672 -1.00441 -0.98614 -0.97723 -0.92598 -0.87570 -0.86145 -0.77750 -0.75120 -0.73815 -0.70276 -0.67514 -0.67359 -0.66364 -0.63001 -0.62084 -0.60371 -0.59521 -0.55661 -0.54661 -0.53278 -0.52310 -0.50736 -0.49057 -0.47604 -0.46681 -0.45909 -0.44611 -0.43982 -0.43034 -0.42321 -0.41994 -0.41551 -0.41122 -0.40688 -0.39543 -0.39417 -0.39259 -0.38877 -0.38112 -0.37862 -0.37367 -0.37012 -0.36508 -0.36246 -0.36042 -0.34400 -0.33702 -0.32588 -0.32525 -0.31443 -0.31030 -0.30817 -0.30528 -0.30127 -0.29725 -0.29392 -0.27980 -0.26278 -0.25706 -0.24945 -0.23389 -0.23259 -0.22608 -0.22540 -0.22139 -0.08656 -0.07967 -0.04750 -0.04067 -0.03709 -0.02698 -0.00939 0.05001 0.06162 0.06992 0.07699 0.08205 0.08938 0.09712 0.10039 0.10402 0.10840 0.10931 0.11934 0.12209 0.12524 0.13012 0.13271 0.13638 0.13684 0.14081 0.14662 0.15358 0.15743 0.15948 0.16389 0.17065 0.17251 0.18017 0.18504 0.18808 0.19614 0.19787 0.20724 0.21293 0.22297 0.22593 0.22630 0.23093 0.23346 0.24489 0.24848 0.25307 0.25573 0.26544 0.26886 0.27350 0.28199 0.28330 0.28749 0.29607 0.30335 0.31005 0.31861 0.32151 0.32314 0.32545 0.33174 0.33549 0.34317 0.34450 0.34768 0.35095 0.35794 0.36357 0.36560 0.37024 0.37767 0.38334 0.38523 0.38717 0.39622 0.40235 0.40878 0.41695 0.42610 0.43199 0.44494 0.44657 0.44720 0.45602 0.46172 0.46950 0.47579 0.48510 0.49309 0.49617 0.50525 0.50814 0.52245 0.52735 0.54793 0.55883 0.57945 0.59187 0.60228 0.60504 0.61298 0.61770 0.62774 0.63210 0.66327 0.66887 0.67278 0.68430 0.69304 0.71554 0.72775 0.73299 0.74545 0.75649 0.77381 0.78942 0.79491 0.80134 0.80643 0.82136 0.82764 0.84339 0.85386 0.85864 0.87326 0.88942 0.89464 0.90922 0.91290 0.91777 0.92070 0.92684 0.95552 0.96709 0.96906 0.98437 0.98865 1.00847 1.01497 1.02495 1.03284 1.04442 1.07059 1.07795 1.08487 1.10108 1.11560 1.12396 1.13964 1.15117 1.15856 1.17799 1.19824 1.21685 1.23120 1.26326 1.29579 1.31363 1.32115 1.33764 1.36265 1.38637 1.42516 1.48805 1.51450 1.62589 1.66375 1.68355 1.70674 1.71690 1.74889 22.30013 22.31957 22.36490 22.39888 22.42002 22.52089 22.53838 22.55262 22.55480 22.59649 22.62164 22.62783 22.65108 22.65314 22.65640 22.67438 22.77602 31.39954 31.50016 41.48431 41.49641 41.51943 41.52332 41.52527 41.54794 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 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 H H H H H H H H H H H H H H H H H H H H -0.207337 -0.173825 -0.286815 -0.171147 -0.193717 -0.304714 -0.395064 -0.123153 -0.052485 -0.201910 -0.728823 -0.701818 0.239155 -0.500787 -0.501397 0.214478 0.225678 0.315937 -0.480286 0.477875 -0.364933 -0.391430 -0.223956 -0.225134 -0.231606 0.234824 0.305024 0.220547 0.270365 0.204410 0.218856 0.226873 0.223761 0.346327 0.271838 0.271011 0.270690 0.272275 0.220765 0.245127 0.269897 0.231219 0.228454 0.226051 0.228902 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 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 -0.207337 -0.173825 -0.286815 -0.171147 -0.193717 -0.304714 -0.048737 -0.123153 0.182339 0.103114 -0.033501 -0.032328 0.239155 0.042061 0.041568 0.214478 0.225678 0.315937 -0.014394 0.477875 -0.095036 -0.160211 0.004498 0.000917 -0.002704 0.00000 -7.13631438e-01 -7.89455330e-01 -8.98953610e-01 2.22711493e+02 -1.87398348e+01 2.36666236e+02 3.11738585e+00 -6.90695245e+00 1.81990215e+02 -9.2768 -3.8661 -0.0003 0.0003 0.0006 5.9594 10.4658 12.1889 20.0595 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0357 11.9675 19.9596 35.7730 41.6285 49.7507 57.2312 58.5369 69.7487 81.8445 87.1862 108.1520 116.5008 136.5154 152.0315 179.7496 204.5569 237.7633 244.5076 266.9165 277.6963 289.8790 305.1471 321.8455 345.2407 368.1573 391.4778 401.4230 403.5837 472.1741 504.0773 521.3137 534.8606 549.9501 552.3146 562.4741 581.0147 593.2696 616.9042 632.8137 641.2033 651.1753 671.4428 698.5447 705.6037 753.3698 755.0723 775.6018 807.8621 815.6680 819.7053 857.7951 871.0134 922.7224 933.3680 944.8750 954.6418 960.5835 981.0775 984.6120 990.3590 991.3285 1000.9773 1005.7695 1017.2127 1027.1035 1029.8294 1067.5159 1084.0652 1091.7104 1124.5618 1147.7025 1166.0815 1170.6561 1173.4582 1186.3027 1190.1901 1204.7769 1209.4153 1222.9818 1231.3137 1239.2661 1254.9890 1292.5003 1293.5763 1295.2274 1323.3504 1331.1285 1336.9641 1351.9932 1383.2520 1385.9848 1406.7053 1438.0058 1442.6294 1453.9341 1461.8037 1465.3228 1472.7619 1483.0125 1485.1819 1488.0854 1493.2828 1594.6927 1615.1664 1648.5892 1661.3043 1697.5169 1726.5971 2974.3223 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