Gaussian 09 GINC-KIMIK2108 CBGUSER 000154567 EM64L-G09RevD.01 1-Sep-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 330.2322999999998 0 1 AuxInfo=1/0/N:24,26,23,13,14,11,12,18,19,21,22,17,25,16,20,7,8,9,10,15,5,6,4,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1/rA:45OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s4s9;s7;s8;s11;s12s13;s1s2s10;;s5s16;s16;s16;s6;s18s20;s19s20;s1;s23;s3s6;s25;s4;s11;s12;s13;s14;s17;s18;s19;s21;s22;s23;s23;s6;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28054.inp" -scrdir="/scratch/" chk=000154567.chk nprocshared=8 mem=21GB #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 000154567 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 14 14 14 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10 11 11 12 12 13 13 14 16 16 16 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 26 26 26 15 23 15 25 8 10 27 9 17 20 25 39 8 9 11 12 10 15 13 28 14 29 14 30 31 17 18 19 32 21 33 22 34 21 22 35 36 24 37 38 40 41 42 26 43 44 45 1.3774 1.4317 1.2522 1.2267 1.3768 1.369 1.0108 1.3909 1.3033 1.3952 1.4013 1.0179 1.3965 1.423 1.4091 1.3995 1.3758 1.4299 1.3996 1.0862 1.3978 1.0848 1.3934 1.0868 1.0871 1.4742 1.385 1.3849 1.1078 1.3949 1.0864 1.3949 1.0861 1.3949 1.3947 1.081 1.0872 1.5139 1.0954 1.0954 1.0934 1.095 1.095 1.5082 1.0936 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 8 8 10 9 20 20 25 8 8 9 4 4 7 5 5 7 4 4 9 7 7 13 8 8 14 11 11 14 12 12 13 1 1 2 17 17 18 5 5 16 16 16 21 16 16 22 6 6 21 18 18 20 19 19 20 1 1 1 24 24 37 23 23 23 40 40 41 3 3 6 25 25 25 43 43 44 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 23 10 27 27 17 25 39 39 9 11 11 7 12 12 7 10 10 9 15 15 13 28 28 14 29 29 14 30 30 13 31 31 2 10 10 18 19 19 16 32 32 21 33 33 22 34 34 21 22 22 20 35 35 20 36 36 24 37 38 37 38 38 40 41 42 41 42 42 6 26 26 43 44 45 44 45 45 117.8155 110.1786 124.7175 125.1039 112.4811 128.126 115.2461 116.6278 107.0656 118.7705 134.1639 107.1105 130.2259 122.6636 125.6837 126.6005 107.7158 107.9294 123.3503 128.7202 119.1903 120.887 119.9227 117.5459 121.4614 120.9927 120.7889 119.5115 119.6997 121.0409 119.4012 119.5579 122.1155 112.5231 125.3614 119.296 119.2639 121.4401 122.6962 121.3321 115.9716 119.2721 121.3179 119.41 119.2797 122.148 118.5723 120.027 119.9785 119.9945 120.0078 115.7436 124.2486 120.0059 119.2143 120.7798 109.0146 109.3215 109.3183 109.8952 109.8916 109.3831 110.9567 110.5948 110.592 108.8591 108.8611 106.8637 127.4411 120.7987 111.7599 109.7331 109.8156 109.8476 108.9868 109.5406 108.897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 15 15 15 10 10 27 27 8 8 27 27 17 17 9 9 25 25 39 39 20 20 39 39 9 9 11 11 8 8 11 11 8 8 9 9 4 4 7 7 5 5 7 7 4 4 9 9 7 7 28 28 8 8 29 29 11 11 30 30 18 18 19 19 17 17 19 19 17 17 18 18 16 16 33 33 16 16 34 34 6 6 22 22 6 6 21 21 1 1 1 37 37 37 38 38 38 3 3 3 6 6 6 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 15 15 23 23 23 8 8 8 8 10 10 10 10 9 9 17 17 20 20 20 20 25 25 25 25 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 2 10 24 37 38 7 12 7 12 9 15 9 15 7 10 16 32 21 22 21 22 3 26 3 26 4 12 4 12 5 10 5 10 13 28 13 28 14 29 14 29 4 15 4 15 1 2 1 2 14 30 14 30 13 31 13 31 12 31 12 31 5 32 5 32 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 18 35 18 35 19 36 19 36 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 -0.0022 -179.9443 -179.9975 -59.8486 59.8597 0.0061 179.9927 -179.9748 0.0118 -0.006 -179.9361 179.9749 0.0448 -90.0023 90.0383 -179.948 -0.0026 0.0034 -179.9907 -179.9887 0.0172 0.1823 179.9965 -179.8256 -0.0114 -0.0038 -179.9917 179.9987 0.0108 -179.9655 0.0002 0.0315 179.9972 -0.0021 -179.9941 -179.9988 0.0092 -179.995 0.0102 -0.0102 179.995 179.9688 -0.106 0.0034 179.9286 -0.1448 179.9153 179.9404 0.0005 -0.0067 179.9959 179.9853 -0.0121 0.001 -179.9959 179.9959 -0.0011 0.0073 -179.9958 -179.9953 0.0016 179.9276 -0.0205 -0.0162 -179.9643 -179.9533 0.0358 -0.0107 179.9784 179.9531 -0.0347 0.0104 -179.9774 0.0053 179.9846 -179.984 -0.0047 -0.0049 179.9934 179.9834 -0.0184 -179.9941 0.0285 0.0 -179.9774 179.9939 -0.0043 -0.0002 -179.9984 -179.997 -59.0871 59.0924 60.2084 -178.8817 -60.7022 -60.2085 60.7014 178.8809 117.9943 -1.7847 -121.5242 -61.834 178.3871 58.6476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 270 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= 18915 NPrTT= 97623 LenC2= 14379 LenP2D= 44018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.20D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00238 0.00365 0.00592 0.01042 0.01248 0.01518 0.01661 0.01714 0.01825 0.01887 0.01927 0.01996 0.02019 0.02049 0.02062 0.02093 0.02107 0.02123 0.02128 0.02139 0.02143 0.02147 0.02155 0.02173 0.02191 0.02220 0.02234 0.02262 0.02342 0.02785 0.03095 0.03944 0.04349 0.04750 0.05359 0.05413 0.05626 0.05791 0.05834 0.06657 0.07688 0.11215 0.13570 0.13900 0.15456 0.15789 0.15984 0.15988 0.16000 0.16000 0.16000 0.16002 0.16010 0.16013 0.16016 0.16030 0.16079 0.16129 0.16259 0.16762 0.17746 0.21912 0.21948 0.22002 0.22568 0.22592 0.22806 0.23218 0.23289 0.24013 0.24341 0.24433 0.24679 0.24871 0.25055 0.25117 0.25371 0.26149 0.26346 0.30873 0.31241 0.32990 0.33981 0.34134 0.34237 0.34242 0.34363 0.34433 0.34512 0.34554 0.34726 0.35147 0.35164 0.35190 0.35240 0.35266 0.35274 0.35430 0.35695 0.36191 0.38480 0.39495 0.40350 0.41086 0.41438 0.42452 0.42713 0.43355 0.43824 0.44671 0.44945 0.45270 0.45442 0.45784 0.45849 0.46055 0.46538 0.46697 0.47466 0.47917 0.48438 0.49034 0.50561 0.64741 0.67756 0.81719 0.84133 0.88747 RFO step: Lambda=-3.95921932D-08. 1 2 3 0.00136205 0.00000349 0.00000000 0.00000333 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.67358 2.81927 2.38374 2.39142 2.62506 2.66134 1.92661 2.63404 2.49708 2.68683 2.64492 1.93243 2.71311 2.74925 2.67917 2.67403 2.71550 2.75624 2.65658 2.06724 2.65965 2.06963 2.70386 2.06999 2.07098 2.76952 2.68892 2.69415 2.08605 2.65899 2.07304 2.64577 2.06788 2.68677 2.69679 2.06150 2.07572 2.88242 2.08805 2.08811 2.08851 2.08562 2.08563 2.88706 2.08532 2.08582 2.08626 2.01926 1.92613 2.23235 2.12471 2.19565 2.25002 2.00853 2.02464 1.89250 2.09030 2.30038 1.87102 2.28151 2.13065 2.07904 2.36017 1.84397 1.89116 2.06600 2.32603 2.06810 2.08558 2.12950 2.04409 2.12504 2.11406 2.11193 2.09328 2.07798 2.12130 2.08210 2.07979 2.12565 1.92020 2.23733 2.08747 2.13100 2.06472 2.10375 2.13953 2.03990 2.12693 2.07687 2.07938 2.10334 2.06071 2.11913 2.15136 2.04438 2.08745 2.07906 2.12140 2.08272 2.10486 2.09148 2.08684 1.86615 1.89045 1.89023 1.96411 1.96395 1.88643 1.91386 1.93793 1.93839 1.88846 1.88840 1.89541 2.15803 2.12565 1.99951 1.89990 1.90056 1.99277 1.87003 1.89883 1.89795 -0.00080 3.14031 -3.13987 -1.01908 1.02284 -0.00114 -3.14102 3.13826 -0.00163 0.00112 3.14084 -3.13843 0.00129 -3.13131 0.01542 -3.13862 0.00189 -0.00264 3.13963 3.13870 -0.00221 -0.00039 -3.14139 3.14146 0.00046 0.00072 3.14078 -3.13955 0.00051 -3.13789 -0.00005 0.00216 3.14000 -0.00037 3.14089 -3.14028 0.00099 3.13933 -0.00152 -0.00034 -3.14119 3.13631 -0.00302 -0.00063 -3.13996 -0.00665 3.13442 3.13250 -0.00961 0.00008 3.14136 -3.14117 0.00010 0.00004 -3.14116 3.14090 -0.00030 0.00009 3.14128 -3.14119 0.00000 -3.14100 0.00161 0.00151 -3.13906 -3.14083 0.00027 -0.00012 3.14098 3.14059 -0.00065 -0.00010 -3.14133 0.00004 3.14138 -3.14106 0.00028 0.00039 -3.14140 -3.14157 -0.00018 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0.00009 -0.00008 0.00000 -0.00018 0.00011 0.00016 0.00022 0.00047 0.00048 0.00052 0.00044 0.00021 0.00070 0.00047 -0.00029 -0.00031 -0.00054 -0.00056 -0.00080 -0.00109 0.00016 0.00023 0.00086 0.00075 0.00055 0.00043 -0.00062 -0.00072 -0.00030 -0.00040 -0.00041 -0.00020 -0.00026 -0.00005 0.00001 0.00023 -0.00016 0.00006 0.00016 -0.00008 0.00035 0.00011 0.00020 0.00012 -0.00006 -0.00014 0.00030 0.00032 0.00003 0.00005 0.00044 0.00050 0.00042 0.00048 -0.00016 -0.00014 0.00009 0.00011 0.00007 0.00000 0.00015 0.00008 0.00004 0.00011 0.00003 0.00009 -0.00006 -0.00013 -0.00004 -0.00011 0.00005 0.00007 0.00003 0.00005 0.00004 -0.00004 0.00006 -0.00002 -0.00008 0.00008 -0.00011 0.00005 -0.00009 -0.00002 -0.00001 0.00006 -0.00007 -0.00023 0.00005 -0.00011 0.00015 0.00008 0.00004 -0.00003 -0.00013 -0.00013 -0.00013 -0.00018 -0.00018 -0.00018 -0.00013 -0.00013 -0.00013 0.00174 0.00166 0.00150 0.00184 0.00176 0.00160 0.00003 -0.00004 -0.00001 -0.00005 -0.00007 0.00009 0.00000 0.00003 0.00001 -0.00004 0.00005 0.00000 -0.00003 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00011 -0.00014 0.00001 -0.00006 0.00001 0.00011 -0.00012 -0.00010 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00002 0.00002 -0.00004 -0.00005 0.00003 0.00003 -0.00004 -0.00010 0.00014 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00010 0.00003 0.00007 0.00002 -0.00006 0.00004 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00006 0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00004 -0.00004 -0.00003 0.00005 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00004 0.00007 -0.00002 0.00008 0.00009 -0.00007 -0.00002 -0.00027 0.00019 0.00013 0.00013 -0.00048 -0.00053 -0.00046 0.00046 0.00018 0.00052 0.00025 -0.00037 -0.00039 -0.00043 -0.00045 -0.00048 -0.00060 0.00024 0.00029 0.00113 0.00108 0.00068 0.00063 -0.00083 -0.00120 -0.00037 -0.00074 -0.00037 -0.00012 -0.00031 -0.00006 0.00006 0.00015 -0.00002 0.00008 0.00015 -0.00004 0.00023 0.00003 0.00027 0.00014 -0.00004 -0.00017 0.00024 0.00026 0.00013 0.00015 0.00012 0.00012 0.00010 0.00010 -0.00014 -0.00011 0.00006 0.00009 0.00006 -0.00002 0.00018 0.00011 0.00003 0.00011 0.00000 0.00008 0.00000 -0.00005 -0.00003 -0.00008 -0.00002 0.00005 0.00001 0.00008 0.00008 -0.00002 0.00005 -0.00005 -0.00006 0.00010 -0.00013 0.00003 -0.00006 -0.00005 0.00004 0.00005 0.00000 -0.00015 0.00005 -0.00010 0.00006 0.00005 0.00001 0.00000 -0.00029 -0.00026 -0.00030 -0.00025 -0.00022 -0.00026 -0.00025 -0.00023 -0.00027 0.00514 0.00507 0.00480 0.00549 0.00542 0.00516 2.67361 2.81923 2.38373 2.39137 2.62499 2.66143 1.92660 2.63406 2.49709 2.68678 2.64497 1.93243 2.71308 2.74925 2.67917 2.67406 2.71546 2.75626 2.65658 2.06724 2.65963 2.06962 2.70387 2.06999 2.07098 2.76952 2.68888 2.69415 2.08606 2.65900 2.07303 2.64576 2.06787 2.68675 2.69680 2.06149 2.07572 2.88241 2.08804 2.08810 2.08850 2.08563 2.08563 2.88704 2.08544 2.08568 2.08626 2.01921 1.92614 2.23246 2.12459 2.19555 2.25001 2.00854 2.02463 1.89249 2.09034 2.30036 1.87104 2.28153 2.13061 2.07898 2.36019 1.84400 1.89111 2.06590 2.32617 2.06809 2.08557 2.12952 2.04410 2.12502 2.11406 2.11191 2.09330 2.07797 2.12131 2.08210 2.07977 2.12555 1.92023 2.23741 2.08749 2.13094 2.06476 2.10376 2.13951 2.03992 2.12690 2.07687 2.07942 2.10333 2.06071 2.11915 2.15133 2.04442 2.08744 2.07909 2.12134 2.08275 2.10486 2.09151 2.08681 1.86614 1.89043 1.89028 1.96408 1.96392 1.88647 1.91389 1.93793 1.93838 1.88846 1.88840 1.89538 2.15798 2.12572 1.99948 1.89998 1.90065 1.99270 1.87002 1.89857 1.89814 -0.00068 3.14044 -3.14035 -1.01961 1.02237 -0.00068 -3.14084 3.13878 -0.00138 0.00075 3.14045 -3.13886 0.00084 -3.13178 0.01481 -3.13839 0.00217 -0.00151 3.14071 3.13937 -0.00159 -0.00122 3.14060 3.14108 -0.00028 0.00035 3.14066 -3.13986 0.00045 -3.13783 0.00010 0.00215 3.14008 -0.00022 3.14085 -3.14005 0.00102 3.13960 -0.00138 -0.00038 -3.14136 3.13655 -0.00276 -0.00050 -3.13981 -0.00653 3.13454 3.13260 -0.00951 -0.00006 3.14125 -3.14111 0.00019 0.00010 -3.14117 3.14108 -0.00019 0.00012 3.14139 -3.14119 0.00009 -3.14100 0.00156 0.00148 -3.13914 -3.14085 0.00032 -0.00011 3.14106 3.14067 -0.00067 -0.00005 -3.14138 -0.00002 3.14148 -3.14119 0.00031 0.00033 -3.14145 -3.14153 -0.00013 -3.14065 0.00104 0.00030 -3.14120 3.14052 -0.00088 -0.00046 3.14132 -3.13940 -1.05337 1.05754 1.07026 -3.12690 -1.01598 -1.06616 1.01987 3.13079 1.00876 -1.02455 3.13372 -2.13306 2.11681 -0.00810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.009558 0.001362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.007508e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 9 10 11 11 12 12 13 13 14 16 16 16 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 26 26 26 15 23 15 25 8 10 27 9 17 20 25 39 8 9 11 12 10 15 13 28 14 29 14 30 31 17 18 19 32 21 33 22 34 21 22 35 36 24 37 38 40 41 42 26 43 44 45 1.4148 1.4919 1.2614 1.2655 1.3891 1.4083 1.0195 1.3939 1.3214 1.4218 1.3996 1.0226 1.4357 1.4548 1.4178 1.415 1.437 1.4585 1.4058 1.0939 1.4074 1.0952 1.4308 1.0954 1.0959 1.4656 1.4229 1.4257 1.1039 1.4071 1.097 1.4001 1.0943 1.4218 1.4271 1.0909 1.0984 1.5253 1.1049 1.105 1.1052 1.1037 1.1037 1.5278 1.1035 1.1038 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 8 8 10 9 20 20 25 8 8 9 4 4 7 5 5 7 4 4 9 7 7 13 8 8 14 11 11 14 12 12 13 1 1 2 17 17 18 5 5 16 16 16 21 16 16 22 6 6 21 18 18 20 19 19 20 1 1 1 24 24 37 23 23 23 40 40 41 3 3 6 25 25 25 43 43 44 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 23 10 27 27 17 25 39 39 9 11 11 7 12 12 7 10 10 9 15 15 13 28 28 14 29 29 14 30 30 13 31 31 2 10 10 18 19 19 16 32 32 21 33 33 22 34 34 21 22 22 20 35 35 20 36 36 24 37 38 37 38 38 40 41 42 41 42 42 6 26 26 43 44 45 44 45 45 115.6951 110.3591 127.904 121.7368 125.8015 128.9167 115.0801 116.0031 108.432 119.7656 131.8023 107.2016 130.7211 122.0772 119.12 135.2276 105.6519 108.3553 118.3731 133.2715 118.4935 119.4949 122.0115 117.1177 121.7558 121.1264 121.0046 119.9362 119.0593 121.5414 119.2956 119.1631 121.7909 110.0193 128.1898 119.603 122.0971 118.2999 120.5359 122.5862 116.8778 121.8642 118.9959 119.1399 120.5127 118.07 121.4173 123.2638 117.1343 119.6019 119.1216 121.5471 119.3313 120.5996 119.8331 119.5673 106.9222 108.3146 108.3024 112.5354 112.5262 108.0842 109.6563 111.035 111.0613 108.2007 108.1975 108.5991 123.6459 121.7909 114.5632 108.8564 108.894 114.1773 107.1451 108.7951 108.7446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 15 15 15 10 10 27 27 8 8 27 27 17 17 9 9 25 25 39 39 20 20 39 39 9 9 11 11 8 8 11 11 8 8 9 9 4 4 7 7 5 5 7 7 4 4 9 9 7 7 28 28 8 8 29 29 11 11 30 30 18 18 19 19 17 17 19 19 17 17 18 18 16 16 33 33 16 16 34 34 6 6 22 22 6 6 21 21 1 1 1 37 37 37 38 38 38 3 3 3 6 6 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 25 25 15 15 23 23 23 8 8 8 8 10 10 10 10 9 9 17 17 20 20 20 20 25 25 25 25 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 26 26 26 26 26 2 10 24 37 38 7 12 7 12 9 15 9 15 7 10 16 32 21 22 21 22 3 26 3 26 4 12 4 12 5 10 5 10 13 28 13 28 14 29 14 29 4 15 4 15 1 2 1 2 14 30 14 30 13 31 13 31 12 31 12 31 5 32 5 32 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 18 35 18 35 19 36 19 36 40 41 42 40 41 42 40 41 42 43 44 45 43 44 -0.0461 179.9264 -179.9013 -58.3889 58.6042 -0.065 -179.9673 179.8089 -0.0934 0.0643 179.957 -179.8187 0.074 -179.4106 0.8832 -179.8297 0.1081 -0.1513 179.8877 179.8342 -0.1268 -0.0223 180.0118 179.9923 0.0265 0.041 179.9536 -179.8831 0.0295 -179.7878 -0.0027 0.1239 179.9089 -0.0213 179.96 -179.9247 0.0565 179.8705 -0.0873 -0.0193 -179.9771 179.6971 -0.1732 -0.0363 -179.9066 -0.3811 179.5892 179.479 -0.5507 0.0047 179.9866 -179.9761 0.0059 0.0021 -179.975 179.9602 -0.017 0.0051 179.9823 -179.977 0.0002 -179.9663 0.0925 0.0862 -179.855 -179.9564 0.0156 -0.0069 179.965 179.9425 -0.037 -0.0056 -179.9852 0.0024 179.9879 -179.9695 0.0159 0.0225 -179.989 -179.9986 -0.0102 -179.9457 0.0685 0.0144 -179.9714 179.9355 -0.053 -0.027 179.9846 -179.8581 -60.3387 60.61 61.3353 -179.1453 -58.1966 -61.0718 58.4476 179.3963 57.5034 -58.993 179.2739 -122.5301 120.9735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.2322999999998 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0.92198 0.93142 0.14300 0.20125 0.21859 1.17450 0.81417 0.79346 0.21929 0.90145 0.73754 0.86294 0.07549 0.15516 0.05578 1.17415 0.81425 0.72707 0.71602 0.88911 0.93017 0.94248 0.17057 0.19609 0.25520 0.49087 0.18056 0.51881 0.22929 0.51961 0.24197 0.51964 0.24981 0.51980 0.25048 0.51538 0.25634 0.51922 0.23932 0.51435 0.20456 0.51068 0.17731 0.51979 0.25133 0.51782 0.25763 0.51766 0.25627 0.49968 0.18720 0.51183 0.27067 0.51297 0.26011 0.51306 0.26101 0.50997 0.25213 0.50748 0.22354 0.51026 0.25387 -0.3999 0.4077 -1.1407 1.2757 -109.8120 -140.5558 -151.3601 -7.0426 -30.2832 1.6022 24.0973 -6.6465 -17.4508 -7.0426 -30.2832 1.6022 51.3132 6.9565 -17.5436 -72.0648 32.8519 -142.3115 3.2692 3.6668 6.6358 1.4121 -13055.8897 -3665.7182 -616.2209 117.9267 -1177.4547 -53.5712 13.8172 -40.4388 -9.2861 -3006.4385 -2798.9987 -841.6770 -57.7292 -11.3971 -9.9299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.2322999999998 AuxInfo=1/0/N:24,26,23,13,14,11,12,18,19,21,22,17,25,16,20,7,8,9,10,15,5,6,4,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1/rA:45OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s4s9;s7;s8;s11;s12s13;s1s2s10;;s5s16;s16;s16;s6;s18s20;s19s20;s1;s23;s3s6;s25;s4;s11;s12;s13;s14;s17;s18;s19;s21;s22;s23;s23;s6;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339494 0.000000 10.963103 8.644468 0.000000 2.613699 3.664707 11.203769 0.000000 4.750252 3.500591 7.787788 3.689395 0.000000 10.461229 8.285865 2.350133 10.159849 6.513277 0.000000 4.547108 4.554831 10.214832 2.273885 2.456242 8.786133 0.000000 3.997779 4.742907 11.431604 1.389122 3.653516 10.124668 1.435714 0.000000 3.770376 3.223907 9.102625 2.307132 1.393872 7.902623 1.454843 2.344925 0.000000 2.354112 2.448174 9.845979 1.408321 2.617564 8.912204 2.304241 2.296575 1.436980 0.000000 5.964537 5.841049 10.419220 3.611951 3.082379 8.729221 1.417757 2.468271 2.622275 3.704967 0.000000 5.092907 6.116460 12.700184 2.548859 4.918114 11.270098 2.494272 1.415034 3.695928 3.684816 2.891208 0.000000 6.728899 6.980162 11.774975 4.167231 4.472541 10.010337 2.426512 2.801194 3.838599 4.663741 1.405803 2.476885 0.000000 6.361098 7.092527 12.833248 3.754141 5.219102 11.194289 2.819252 2.408058 4.249768 4.651999 2.468959 1.407424 1.430822 0.000000 1.414797 1.261423 9.650666 2.462310 3.427212 9.063195 3.751058 3.656018 2.658108 1.458541 5.134152 4.977227 6.122214 6.054157 0.000000 6.269582 4.262009 5.368305 5.929284 2.421125 4.270444 4.864308 6.064351 3.745395 4.646979 5.250904 7.338458 6.652379 7.564392 4.856448 0.000000 4.859292 3.033134 6.720803 4.497476 1.321396 5.735978 3.708463 4.762167 2.417408 3.187587 4.401817 6.101630 5.793867 6.508854 3.445410 1.465565 0.000000 6.795672 4.550017 4.279438 6.935148 3.702269 3.765414 6.155765 7.258242 4.913318 5.568131 6.646674 8.587628 8.051474 8.911359 5.434018 1.422915 2.496570 0.000000 7.360947 5.535638 5.393708 6.584518 2.895319 3.725218 5.064992 6.423543 4.282863 5.458644 5.055643 7.545333 6.389237 7.504268 5.953784 1.425680 2.530001 2.445554 0.000000 9.049009 6.898311 2.994415 8.755286 5.132600 1.421808 7.458955 8.767787 6.514554 7.495277 7.511358 9.951724 8.838494 9.958261 7.647579 2.850373 4.315567 2.438957 2.455792 0.000000 8.199133 5.936423 2.919855 8.288246 4.892437 2.502107 7.337715 8.522594 6.187649 6.940197 7.656839 9.810548 9.043649 10.017820 6.840929 2.473552 3.801020 1.407078 2.842258 1.421776 0.000000 8.665649 6.715035 4.397441 7.983479 4.294137 2.430821 6.430855 7.807287 5.682837 6.839656 6.302831 8.895056 7.579734 8.770059 7.251677 2.453509 3.806611 2.811513 1.400079 1.427081 2.462221 0.000000 1.491894 2.739754 11.197235 4.103606 5.872631 11.002306 5.993717 5.489243 5.082895 3.732101 7.410274 6.555146 8.215617 7.844345 2.461249 6.994755 5.702153 7.245894 8.229676 9.626283 8.606517 9.445016 0.000000 2.424264 4.233849 12.719081 4.723857 7.150945 12.514489 6.868378 6.083163 6.191678 4.765833 8.273011 6.905321 8.882751 8.281125 3.738257 8.460861 7.123323 8.763425 9.651802 11.131521 10.129012 10.902080 1.525310 0.000000 11.279732 9.016788 1.265484 11.227192 7.653814 1.399632 10.002977 11.300403 9.023261 9.924009 10.036483 12.496390 11.343095 12.491907 9.914196 5.298535 6.739418 4.484284 4.988872 2.545725 3.082498 3.778713 11.669400 13.194014 0.000000 12.766494 10.521400 2.443887 12.602111 8.971615 2.463902 11.248149 12.588455 10.358132 11.330968 11.152339 13.729461 12.403384 13.620947 11.389470 6.684802 8.144408 5.976257 6.184404 3.847249 4.585994 4.854268 13.187141 14.710999 1.527765 0.000000 2.248825 3.931680 11.959802 1.019516 4.630137 11.033021 3.269325 2.170062 3.274641 2.129154 4.560014 2.950785 4.956260 4.306989 2.670363 6.772977 5.316132 7.680453 7.519538 9.618567 9.061568 8.913513 3.646369 3.977980 12.053127 13.457704 0.000000 6.588356 6.085464 9.629475 4.449303 2.864430 7.821232 2.175761 3.457946 2.929089 4.245648 1.093939 3.985049 2.191665 3.471722 5.581477 4.673649 4.103711 6.095946 4.235887 6.670718 6.968268 5.391375 7.972783 8.968287 9.160717 10.211871 5.443034 0.000000 5.168400 6.564460 13.627872 2.900219 5.843869 12.275390 3.492398 2.198418 4.541578 4.234052 3.986395 1.095198 3.473039 2.184925 5.347367 8.259763 6.957489 9.454042 8.556768 10.936167 10.720557 9.922188 6.548941 6.653023 13.475560 14.738364 2.920339 5.080247 0.000000 7.814691 7.966131 12.114393 5.261754 5.206149 10.208198 3.424880 3.896256 4.770779 5.706664 2.170969 3.455120 1.095394 2.183958 7.163507 7.199278 6.511040 8.619689 6.731636 9.133725 9.495997 7.799365 9.298727 9.978137 11.576910 12.533583 6.047401 2.532421 4.360628 0.000000 7.257083 8.137296 13.863623 4.687847 6.303192 12.166185 3.914919 3.407127 5.344535 5.689855 3.450321 2.165949 2.185523 1.095917 7.061696 8.628710 7.598849 9.987498 8.505812 10.961457 11.071385 9.736097 8.721079 9.029904 13.483524 14.573365 5.106401 4.366558 2.509878 2.496908 0.000000 4.155268 2.064867 6.938011 4.388866 2.129757 6.307264 4.176342 4.967272 2.738645 2.985041 5.117804 6.369956 6.460907 6.986959 2.767539 2.197558 1.103892 2.679452 3.495257 4.898366 4.085138 4.650470 4.798540 6.273211 7.150253 8.622235 5.049625 4.993711 7.102800 7.278766 8.082285 0.000000 6.255583 3.929399 4.716114 6.798182 4.013986 4.660071 6.385182 7.326080 5.019849 5.392895 7.081106 8.709433 8.480396 9.197269 4.977271 2.177484 2.697085 1.097006 3.438781 3.431413 2.164846 3.908511 6.512972 8.038245 5.167972 6.692640 7.431126 6.674850 9.488679 9.152408 10.289687 2.409660 0.000000 7.284728 5.733829 6.435875 6.130879 2.561477 4.610140 4.348779 5.763762 3.842809 5.171971 4.123274 6.769194 5.404884 6.591429 5.921030 2.167533 2.733298 3.429353 1.094274 3.456661 3.936281 2.180572 8.314964 9.659115 5.939042 7.029677 7.115530 3.222486 7.818554 5.679248 7.556079 3.822676 4.331317 0.000000 8.761904 6.440798 2.203942 9.105452 5.855179 2.746330 8.311065 9.441066 7.096405 7.725426 8.700176 10.761113 10.094139 11.031184 7.459699 3.466868 4.681091 2.185435 3.933058 2.175099 1.090897 3.447565 9.004344 10.528030 2.791291 4.309074 9.820851 8.040316 11.637851 10.570861 12.094778 4.776204 2.512176 5.027146 0.000000 9.525898 7.677952 4.897916 8.614608 4.961996 2.635833 6.860526 8.279825 6.310788 7.569370 6.507386 9.252335 7.677569 8.962322 8.120286 3.447915 4.694357 3.909925 2.167224 2.188625 3.455353 1.098421 10.387321 11.817231 4.031942 4.802219 9.582053 5.500515 10.314390 7.742299 9.861551 5.620591 5.006927 2.516997 4.351475 0.000000 2.117231 2.673618 10.792685 4.590513 5.935791 10.710546 6.309669 5.938669 5.292508 4.046345 7.704571 7.064090 8.586423 8.306037 2.709007 6.829762 5.622824 6.961236 8.112210 9.361075 8.285764 9.270174 1.104948 2.199852 11.315399 12.835852 4.245149 8.188916 7.125125 9.652159 9.213814 4.661080 6.170960 8.281129 8.620373 10.243021 0.000000 2.117097 2.675831 10.780850 4.594631 5.930525 10.695420 6.309769 5.941626 5.291248 4.047868 7.703414 7.067815 8.586355 8.308078 2.710410 6.821522 5.619128 6.955068 8.099113 9.347534 8.276441 9.254932 1.104979 2.199762 11.301142 12.819776 4.250895 8.186106 7.130536 9.651323 9.216260 4.663781 6.170042 8.267024 8.612582 10.225447 1.788823 0.000000 11.026562 8.932799 3.223195 10.501041 6.813989 1.022597 8.947320 10.333137 8.205907 9.323319 8.726908 11.395774 9.937040 11.193056 9.615151 4.760483 6.205457 4.512563 3.927093 2.073608 3.378911 2.529609 11.668842 13.164908 2.063894 2.527217 11.417442 7.750418 12.434532 10.025224 12.116853 6.902235 5.488331 4.631668 3.749332 2.283471 11.413998 11.397223 0.000000 3.395069 4.866097 13.067803 5.805614 8.020354 13.048361 7.911684 7.173953 7.152368 5.748101 9.323420 8.010509 9.970530 9.385651 4.594867 9.127610 7.860400 9.283294 10.384917 11.695941 10.607264 11.580720 2.163820 1.105191 13.633283 15.159293 5.081140 9.981670 7.746143 11.065728 10.133569 6.930915 8.467952 10.477822 10.906409 12.537802 2.547688 2.545889 13.754287 0.000000 2.681879 4.664903 13.180925 4.640005 7.324889 12.881925 6.825433 5.936721 6.284036 4.867229 8.198134 6.642469 8.711027 8.025371 4.022653 8.779170 7.410763 9.168788 9.909307 11.489793 10.543851 11.188270 2.180169 1.103663 13.609385 15.114922 3.822518 8.949519 6.309750 9.798474 8.716715 6.633226 8.499691 9.847020 10.989940 12.066699 3.115096 2.549619 13.495694 1.789272 0.000000 2.684530 4.664747 13.190967 4.639700 7.331620 12.895583 6.828831 5.937654 6.288029 4.868953 8.202784 6.642666 8.714964 8.027360 4.023839 8.787129 7.415381 9.174407 9.921909 11.502006 10.551984 11.202563 2.180502 1.103666 13.621951 15.129343 3.820200 8.955411 6.307923 9.803166 8.718320 6.632728 8.500904 9.861164 10.996475 12.083483 2.548604 3.115304 13.511203 1.789238 1.792525 0.000000 13.278283 11.013210 2.747483 13.194180 9.595348 3.197342 11.888756 13.214379 10.971642 11.908582 11.820140 14.369547 13.076931 14.282806 11.916197 7.289050 8.731505 6.508938 6.855697 4.509135 5.121525 5.557644 13.646174 15.169302 2.154426 1.103506 14.033135 10.890685 15.369246 13.217019 15.240103 9.158817 7.154511 7.716951 4.732346 5.535441 13.215101 13.318053 3.310890 15.582512 15.639285 15.552150 0.000000 13.264840 11.003937 2.757222 13.182330 9.585470 3.188326 11.878197 13.202904 10.961384 11.897532 11.810008 14.357644 13.066286 14.271290 11.904941 7.281788 8.724406 6.506455 6.843749 4.501003 5.120034 5.544265 13.632776 15.154245 2.155106 1.103769 14.020472 10.881410 15.356779 13.206757 15.228309 9.154222 7.155253 7.702618 4.736623 5.517869 13.322185 13.185572 3.296488 15.567252 15.521656 15.638735 1.775994 0.000000 13.035177 10.858623 3.367841 12.648280 8.969310 2.575542 11.130740 12.512981 10.363083 11.438135 10.896977 13.579822 12.083985 13.359598 11.634948 6.817754 8.280931 6.324678 6.096720 3.987434 5.000961 4.705810 13.569308 15.084257 2.221364 1.103999 13.547572 9.904764 14.618658 12.121582 14.267784 8.882045 7.162343 6.813955 4.946113 4.406547 13.258425 13.242595 2.184315 15.599971 15.450778 15.465405 1.794870 1.794516 0.000000 0.3038791 0.0778980 0.0620779 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= 278 279 279 279 279 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 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= 18915 NPrTT= 97623 LenC2= 14097 LenP2D= 43053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.48D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 274 274 275 276 276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1161.47330915982 -1161.35471631210 0.118592847723 -1161.78032160417 -0.425605292070 -1161.83816532643 -0.057843722260 -1161.95593085851 -0.117765532078 -1161.96536138768 -0.009430529178 -1161.96775161074 -0.002390223055 -1161.96800452602 -0.000252915279 -1161.96805543871 -0.000050912695 -1161.96809572044 -0.000040281727 -1161.96809307653 0.000002643915 -1161.96809643853 -0.000003362007 -1161.96809638660 0.000000051931 -1161.96809647541 -0.000000088805 -1161.96809648270 -0.000000007291 -1161.96809648287 -0.000000000172 -1161.96809648285 0.000000000023 -1161.96809648287 -0.000000000027 -1161.96809648 18 1.158086489625e+03 -6.885641667124e+03 2.477922111789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072600. IVT= 289224 IEndB= 289224 NGot= 2818572288 MDV= 1825864989 LenX= 1825864989 LenY= 1825775744 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57334598e-01 1.60401557e-01 -4.48792425e-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 8 8 8 7 7 7 6 6 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 -0.026844025 -0.018735985 0.008279204 0.012112612 0.006595085 -0.003425522 -0.016515059 -0.002269874 0.049210465 -0.039326974 -0.001657748 0.012028926 0.009358473 -0.002530570 0.003770932 0.007365689 0.000552366 -0.001415463 0.017616010 -0.020076407 -0.007177151 -0.023774479 0.008334844 0.007091404 0.010729094 -0.008911360 -0.015816600 0.000867392 0.013973499 0.000136969 0.007352603 -0.006089431 -0.002171758 -0.007171182 -0.001346198 0.002465652 0.022019782 -0.006306643 -0.006698643 -0.021408904 0.003429308 0.006801836 0.016282811 0.005234703 -0.005600062 -0.047943720 -0.003554830 0.004059463 0.021255180 0.000890064 0.001185908 0.013217619 0.000447455 0.006361450 0.017691270 0.001519511 -0.024080353 0.011064250 0.000425157 0.011026614 -0.012445041 -0.001368350 0.027008454 -0.007764318 -0.000305798 -0.014912856 0.001987557 0.024496377 -0.000655288 -0.006545490 -0.007194149 0.002017648 0.014927584 0.001957382 -0.041944336 0.005397400 0.000849058 -0.002563768 -0.002812825 0.006814811 0.000537365 0.005929975 -0.000717496 -0.002270357 -0.006712395 0.001869031 0.002112064 0.001471645 -0.005503548 -0.000552330 -0.004441335 -0.003800264 0.001368620 -0.000396274 0.001012945 0.000834453 -0.003613284 -0.000239257 0.005239971 -0.007731987 -0.000034323 -0.000213346 0.011872294 0.000744075 -0.000712020 0.004045539 0.000478798 -0.006040661 0.008066395 0.001901430 0.001073509 0.005976517 0.001866538 -0.005405772 0.004012184 0.000401468 -0.002864840 0.001306367 0.006388983 -0.000389457 -0.004770862 0.000035158 -0.004907311 -0.001149948 0.000031776 0.006812364 0.004298308 -0.004717748 -0.006086921 0.001596151 -0.000039358 0.002746001 0.003547403 0.005149514 -0.006264455 0.049210465 0.011727733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1162.00250699535 -1162.00254164986 -0.000034654515 -1162.00255697995 -0.000015330085 -1162.00255161620 0.000005363747 -1162.00255777803 -0.000006161825 -1162.00255785402 -0.000000075995 -1162.00255791664 -0.000000062615 -1162.00255791716 -0.000000000521 -1162.00255791736 -0.000000000206 -1162.00255791740 -0.000000000039 -1162.00255792 10 1.156380322964e+03 -6.798904780015e+03 2.435624617815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072600. IVT= 289224 IEndB= 289224 NGot= 2818572288 MDV= 1825864989 LenX= 1825864989 LenY= 1825775744 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807321 -18.761058 -18.742310 -14.051996 -14.050415 -13.991645 -10.033490 -10.014602 -9.961180 -9.960950 -9.955030 -9.948522 -9.944260 -9.928798 -9.914075 -9.912335 -9.911281 -9.909954 -9.909781 -9.907758 -9.907495 -9.906516 -9.904358 -9.902619 -9.901824 -9.901539 -1.005706 -0.956786 -0.929264 -0.909559 -0.870409 -0.842175 -0.776490 -0.770384 -0.722133 -0.715077 -0.700115 -0.680471 -0.679556 -0.669419 -0.660018 -0.613788 -0.602626 -0.576060 -0.564955 -0.557074 -0.539543 -0.525687 -0.517156 -0.493394 -0.492120 -0.484272 -0.466829 -0.443500 -0.439625 -0.435263 -0.432849 -0.426819 -0.411186 -0.402267 -0.399880 -0.394610 -0.392633 -0.387731 -0.381186 -0.376799 -0.373397 -0.366419 -0.364444 -0.359813 -0.359532 -0.354778 -0.350490 -0.333928 -0.330839 -0.325321 -0.319296 -0.311074 -0.309657 -0.303540 -0.300959 -0.297885 -0.275357 -0.258649 -0.241534 -0.235052 -0.229960 -0.210601 -0.209193 -0.208156 -0.194071 -0.176354 -0.102478 -0.064566 -0.039326 -0.032280 -0.024458 -0.008198 0.018954 0.039584 0.041433 0.073530 0.074666 0.085737 0.087044 0.099760 0.102846 0.107474 0.112996 0.121705 0.122075 0.126206 0.129702 0.134886 0.138370 0.143023 0.146663 0.154620 0.157875 0.161726 0.163398 0.166372 0.174549 0.177965 0.184977 0.187083 0.189571 0.194014 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 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 1.13238 0.85931 0.94581 0.90588 1.12470 1.03340 1.25916 0.33324 0.25337 0.47208 1.13251 0.85917 0.97187 0.86890 1.10585 1.22507 1.04891 0.28119 0.38171 0.39505 1.13252 0.85920 0.97334 0.86248 1.32372 1.03346 1.02152 0.44562 0.22536 0.37364 1.15912 0.83111 0.82523 0.74746 0.98919 0.99543 1.13713 0.18761 0.15156 0.43578 1.15962 0.83042 0.87549 0.71938 0.94180 1.14603 0.87071 -0.01840 0.23747 0.28890 1.15917 0.83108 0.82760 0.74006 0.97182 0.99647 1.14468 0.12767 0.17929 0.46864 1.17430 0.81378 0.75078 0.47076 0.89286 0.92559 0.81037 -0.15096 -0.04785 0.21623 1.17432 0.81391 0.76154 0.30162 0.95688 0.82517 0.81496 -0.09697 0.00354 0.19125 1.17432 0.81390 0.75634 0.40122 0.86716 0.90100 0.82465 0.04353 0.02077 0.21061 1.17428 0.81391 0.75054 0.38798 0.81654 0.90290 0.87851 -0.03328 -0.00523 0.22735 1.17438 0.81401 0.75302 0.56127 0.95408 0.90230 0.75441 0.17478 0.09052 0.22070 1.17432 0.81416 0.74574 0.53169 0.92653 0.90567 0.80149 0.16168 0.04921 0.24780 1.17440 0.81416 0.75196 0.52930 0.90164 0.92816 0.77769 -0.04209 0.16127 0.25443 1.17443 0.81416 0.75645 0.53158 0.92346 0.91134 0.76072 0.04766 0.04599 0.23811 1.17455 0.81384 0.79515 0.23004 0.80037 0.89984 0.76527 0.06701 0.08213 0.17118 1.17436 0.81390 0.75511 0.44349 0.91492 0.90843 0.78605 -0.13457 -0.30709 0.18688 1.17443 0.81394 0.76951 0.57666 0.91043 0.94067 0.72300 0.01440 0.24941 0.21800 1.17440 0.81396 0.75247 0.58402 0.92643 0.92863 0.74907 0.06152 0.14603 0.24111 1.17439 0.81397 0.75415 0.56606 0.93166 0.92880 0.74607 0.08699 0.15699 0.21275 1.17441 0.81408 0.76730 0.31790 0.80983 0.94596 0.80595 -0.10068 -0.18943 0.17572 1.17434 0.81404 0.74878 0.56958 0.94081 0.91408 0.77359 0.07156 0.12334 0.22848 1.17434 0.81407 0.74549 0.55851 0.92463 0.90504 0.79927 0.11558 0.13900 0.26376 1.17444 0.81422 0.75064 0.59747 0.93655 0.67186 0.96460 0.07090 0.04132 0.19038 1.17422 0.81436 0.72575 0.68320 0.86527 0.92143 0.93363 0.12471 0.20847 0.22596 1.17458 0.81419 0.79465 0.24268 0.88398 0.84726 0.73680 0.08577 0.04535 0.15362 1.17419 0.81432 0.72638 0.71900 0.88431 0.91356 0.93973 0.17026 0.19692 0.24309 0.48297 0.17608 0.51264 0.22674 0.51447 0.24965 0.51578 0.25946 0.51574 0.26066 0.50588 0.19599 0.51391 0.24672 0.51086 0.21831 0.50518 0.18557 0.51541 0.26794 0.51291 0.25641 0.51290 0.25640 0.49707 0.19974 0.50703 0.27612 0.50887 0.26302 0.50890 0.26315 0.50339 0.23678 0.50332 0.23716 0.51121 0.27583 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 N N N C C 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 -0.319347 -0.270232 -0.250865 -0.459631 -0.051417 -0.446484 0.144146 0.253770 -0.013510 0.086497 -0.399484 -0.358289 -0.250924 -0.203906 0.200602 0.458526 -0.390444 -0.377650 -0.371844 0.478961 -0.358610 -0.439689 -0.212369 -0.677011 0.221115 -0.781761 0.340956 0.260618 0.235882 0.224762 0.223594 0.298132 0.239365 0.270834 0.309254 0.216649 0.230682 0.230701 0.303191 0.216850 0.228117 0.227957 0.259828 0.259513 0.212965 0.00000 -7.95270412e-01 -7.66293678e-01 -1.91146333e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0214 -1.9477 -0.4858 2.8488 -106.7846 -135.2454 -155.9728 -36.1807 -9.1599 5.6068 25.8830 -2.5778 -23.3052 -36.1807 -9.1599 5.6068 -6.1563 -34.1085 9.6346 -86.3848 -161.3031 -37.5724 -3.4047 -2.3693 -3.9163 -16.2288 -14231.6898 -3832.4874 -411.8999 -1270.7476 -240.1651 -162.7689 -326.7522 105.0246 -491.1245 -3296.9814 -2935.3684 -792.9362 -63.8666 -2.8388 -10.6540 0 -1162.0025579 9.731E-9 1.722E-5 19.2433989,-1.9165331,-17.3268659,-26.899454,-6.8101846,4.1684886 C01 [X(C20H19N3O3)] -0.7952704 -0.7662937 -0.1911463 @ -0.000007150 0.000015635 0.000004875 -0.000020029 0.000014708 0.000003646 0.000001287 -0.000017469 -0.000013985 -0.000055979 -0.000067525 -0.000005520 0.000014072 -0.000033856 0.000012333 -0.000029654 0.000006902 -0.000013047 -0.000006576 -0.000012635 0.000008277 0.000020840 0.000054935 -0.000016795 -0.000049178 0.000027051 -0.000006799 0.000083082 0.000006839 -0.000003085 0.000003301 -0.000007168 0.000016862 -0.000002471 -0.000023161 -0.000016206 0.000008679 -0.000003942 -0.000004495 -0.000002184 0.000011114 0.000002038 -0.000002288 -0.000013247 -0.000009730 0.000018525 0.000026780 -0.000000594 0.000004748 0.000008381 -0.000007698 -0.000010842 0.000002757 -0.000002971 0.000002275 -0.000012765 -0.000004921 0.000017967 -0.000000567 0.000012070 0.000003927 -0.000006488 -0.000020903 -0.000014185 -0.000002698 0.000010648 0.000011600 -0.000015197 -0.000001254 0.000003703 0.000004483 0.000002193 0.000016175 0.000003931 0.000030995 -0.000026473 0.000035576 -0.000055434 0.000011936 0.000007184 0.000021531 0.000000989 0.000002873 -0.000002066 0.000002019 -0.000002377 0.000004801 -0.000000349 -0.000000679 -0.000001024 0.000002592 -0.000004357 0.000002115 -0.000001898 -0.000006099 0.000007097 -0.000001782 -0.000003144 0.000002362 -0.000000111 0.000003413 0.000002372 -0.000003317 0.000002471 0.000005474 0.000005509 0.000002651 0.000002022 -0.000005154 -0.000000733 -0.000002593 -0.000008477 -0.000000197 -0.000001046 -0.000001496 0.000009858 -0.000014121 -0.000005432 -0.000003585 0.000001214 -0.000003214 -0.000002234 -0.000001141 -0.000001667 -0.000003789 -0.000002438 0.000015510 -0.000002588 0.000012416 0.000001694 -0.000002422 0.000026972 0.000009473 0.000001383 0.000015555 330.2322999999998 AuxInfo=1/0/N:24,26,23,13,14,11,12,18,19,21,22,17,25,16,20,7,8,9,10,15,5,6,4,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1/rA:45OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s4s9;s7;s8;s11;s12s13;s1s2s10;;s5s16;s16;s16;s6;s18s20;s19s20;s1;s23;s3s6;s25;s4;s11;s12;s13;s14;s17;s18;s19;s21;s22;s23;s23;s6;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000154567 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H19N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.2322999999998 0 1 AuxInfo=1/0/N:24,26,23,13,14,11,12,18,19,21,22,17,25,16,20,7,8,9,10,15,5,6,4,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1/rA:45OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s4s9;s7;s8;s11;s12s13;s1s2s10;;s5s16;s16;s16;s6;s18s20;s19s20;s1;s23;s3s6;s25;s4;s11;s12;s13;s14;s17;s18;s19;s21;s22;s23;s23;s6;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11581.inp" -scrdir="/scratch/" chk=000154567-Freq.chk nprocshared=8 mem=21GB #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 000154567 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 14 14 14 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000144 0.000039 0.068174 0.016225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.691012e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2044.8972264553 298 700 298 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 0 330.2322999999998 AuxInfo=1/0/N:24,26,23,13,14,11,12,18,19,21,22,17,25,16,20,7,8,9,10,15,5,6,4,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1/rA:45OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s4s9;s7;s8;s11;s12s13;s1s2s10;;s5s16;s16;s16;s6;s18s20;s19s20;s1;s23;s3s6;s25;s4;s11;s12;s13;s14;s17;s18;s19;s21;s22;s23;s23;s6;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339494 0.000000 10.963103 8.644468 0.000000 2.613699 3.664708 11.203769 0.000000 4.750252 3.500592 7.787787 3.689396 0.000000 10.461229 8.285865 2.350133 10.159849 6.513277 0.000000 4.547107 4.554832 10.214831 2.273884 2.456243 8.786133 0.000000 3.997779 4.742908 11.431604 1.389122 3.653516 10.124669 1.435714 0.000000 3.770376 3.223907 9.102624 2.307132 1.393872 7.902622 1.454843 2.344926 0.000000 2.354112 2.448174 9.845979 1.408321 2.617565 8.912205 2.304241 2.296575 1.436981 0.000000 5.964537 5.841050 10.419219 3.611950 3.082379 8.729221 1.417757 2.468271 2.622275 3.704968 0.000000 5.092907 6.116461 12.700184 2.548859 4.918114 11.270098 2.494272 1.415034 3.695929 3.684817 2.891209 0.000000 6.728899 6.980163 11.774975 4.167231 4.472541 10.010338 2.426512 2.801194 3.838599 4.663741 1.405804 2.476885 0.000000 6.361098 7.092528 12.833248 3.754140 5.219102 11.194289 2.819252 2.408058 4.249768 4.652000 2.468960 1.407424 1.430822 0.000000 1.414797 1.261424 9.650666 2.462310 3.427213 9.063195 3.751058 3.656018 2.658109 1.458541 5.134152 4.977228 6.122214 6.054157 0.000000 6.269581 4.262008 5.368305 5.929284 2.421125 4.270444 4.864308 6.064351 3.745395 4.646979 5.250904 7.338458 6.652379 7.564392 4.856448 0.000000 4.859292 3.033134 6.720803 4.497476 1.321395 5.735978 3.708462 4.762167 2.417407 3.187586 4.401816 6.101629 5.793867 6.508853 3.445410 1.465565 0.000000 6.795672 4.550016 4.279438 6.935148 3.702269 3.765415 6.155765 7.258242 4.913318 5.568131 6.646674 8.587628 8.051475 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7.821233 2.175761 3.457946 2.929089 4.245648 1.093938 3.985049 2.191665 3.471721 5.581477 4.673649 4.103710 6.095947 4.235888 6.670718 6.968268 5.391376 7.972783 8.968286 9.160717 10.211871 5.443033 0.000000 5.168399 6.564461 13.627871 2.900218 5.843869 12.275390 3.492398 2.198418 4.541578 4.234052 3.986395 1.095198 3.473039 2.184925 5.347367 8.259763 6.957489 9.454042 8.556768 10.936167 10.720557 9.922188 6.548940 6.653022 13.475559 14.738364 2.920339 5.080246 0.000000 7.814692 7.966132 12.114393 5.261754 5.206149 10.208198 3.424881 3.896256 4.770779 5.706665 2.170970 3.455120 1.095394 2.183958 7.163507 7.199278 6.511040 8.619690 6.731637 9.133726 9.495997 7.799365 9.298728 9.978138 11.576910 12.533583 6.047402 2.532422 4.360628 0.000000 7.257083 8.137297 13.863622 4.687846 6.303192 12.166185 3.914918 3.407127 5.344535 5.689855 3.450321 2.165948 2.185522 1.095917 7.061696 8.628709 7.598848 9.987498 8.505812 10.961456 11.071385 9.736097 8.721078 9.029903 13.483523 14.573365 5.106400 4.366558 2.509878 2.496908 0.000000 4.155268 2.064867 6.938011 4.388866 2.129757 6.307264 4.176342 4.967272 2.738644 2.985041 5.117803 6.369956 6.460907 6.986959 2.767539 2.197558 1.103893 2.679452 3.495257 4.898367 4.085139 4.650471 4.798540 6.273211 7.150253 8.622236 5.049624 4.993711 7.102800 7.278767 8.082284 0.000000 6.255583 3.929399 4.716113 6.798183 4.013987 4.660071 6.385182 7.326081 5.019850 5.392896 7.081106 8.709434 8.480397 9.197270 4.977272 2.177484 2.697086 1.097006 3.438781 3.431413 2.164846 3.908512 6.512973 8.038246 5.167971 6.692641 7.431126 6.674850 9.488680 9.152409 10.289687 2.409661 0.000000 7.284728 5.733830 6.435875 6.130879 2.561476 4.610140 4.348779 5.763762 3.842809 5.171971 4.123274 6.769194 5.404884 6.591429 5.921031 2.167533 2.733297 3.429353 1.094275 3.456661 3.936281 2.180572 8.314964 9.659115 5.939042 7.029678 7.115529 3.222486 7.818554 5.679248 7.556078 3.822676 4.331318 0.000000 8.761905 6.440798 2.203941 9.105453 5.855179 2.746330 8.311065 9.441067 7.096405 7.725426 8.700176 10.761114 10.094140 11.031185 7.459699 3.466869 4.681091 2.185435 3.933058 2.175099 1.090898 3.447565 9.004345 10.528031 2.791290 4.309074 9.820851 8.040316 11.637851 10.570862 12.094778 4.776205 2.512176 5.027146 0.000000 9.525898 7.677952 4.897916 8.614608 4.961995 2.635833 6.860526 8.279825 6.310788 7.569371 6.507386 9.252335 7.677570 8.962323 8.120286 3.447916 4.694358 3.909926 2.167224 2.188624 3.455353 1.098421 10.387322 11.817231 4.031941 4.802219 9.582053 5.500516 10.314391 7.742299 9.861551 5.620591 5.006927 2.516998 4.351475 0.000000 2.117231 2.673618 10.792684 4.590514 5.935791 10.710546 6.309669 5.938670 5.292508 4.046345 7.704571 7.064090 8.586423 8.306037 2.709007 6.829761 5.622824 6.961236 8.112210 9.361075 8.285764 9.270174 1.104948 2.199852 11.315398 12.835853 4.245148 8.188916 7.125125 9.652159 9.213814 4.661079 6.170960 8.281129 8.620373 10.243021 0.000000 2.117097 2.675830 10.780849 4.594632 5.930525 10.695420 6.309769 5.941627 5.291248 4.047867 7.703413 7.067815 8.586355 8.308078 2.710409 6.821521 5.619127 6.955068 8.099112 9.347534 8.276440 9.254932 1.104980 2.199763 11.301141 12.819776 4.250895 8.186106 7.130536 9.651323 9.216260 4.663780 6.170042 8.267023 8.612582 10.225447 1.788824 0.000000 11.026562 8.932799 3.223195 10.501041 6.813989 1.022597 8.947320 10.333137 8.205906 9.323319 8.726908 11.395774 9.937040 11.193057 9.615152 4.760483 6.205457 4.512563 3.927093 2.073607 3.378911 2.529609 11.668843 13.164909 2.063894 2.527217 11.417442 7.750418 12.434532 10.025224 12.116852 6.902236 5.488331 4.631668 3.749332 2.283471 11.413998 11.397223 0.000000 3.395069 4.866097 13.067802 5.805615 8.020354 13.048361 7.911683 7.173953 7.152368 5.748100 9.323420 8.010509 9.970530 9.385651 4.594866 9.127610 7.860400 9.283294 10.384917 11.695941 10.607264 11.580720 2.163820 1.105191 13.633282 15.159293 5.081140 9.981669 7.746142 11.065728 10.133569 6.930914 8.467952 10.477822 10.906409 12.537802 2.547688 2.545890 13.754287 0.000000 2.681879 4.664903 13.180924 4.640006 7.324889 12.881925 6.825433 5.936721 6.284036 4.867229 8.198135 6.642470 8.711027 8.025371 4.022653 8.779170 7.410763 9.168788 9.909307 11.489793 10.543851 11.188270 2.180169 1.103662 13.609385 15.114922 3.822518 8.949519 6.309750 9.798475 8.716716 6.633225 8.499692 9.847020 10.989940 12.066699 3.115096 2.549619 13.495694 1.789271 0.000000 2.684531 4.664748 13.190967 4.639701 7.331621 12.895584 6.828832 5.937655 6.288030 4.868953 8.202784 6.642666 8.714964 8.027361 4.023839 8.787129 7.415381 9.174407 9.921910 11.502007 10.551985 11.202564 2.180503 1.103667 13.621951 15.129343 3.820201 8.955411 6.307923 9.803167 8.718320 6.632729 8.500905 9.861164 10.996476 12.083484 2.548604 3.115305 13.511203 1.789238 1.792526 0.000000 13.278283 11.013209 2.747483 13.194180 9.595347 3.197342 11.888756 13.214379 10.971641 11.908582 11.820140 14.369547 13.076932 14.282806 11.916197 7.289051 8.731505 6.508938 6.855696 4.509135 5.121525 5.557643 13.646175 15.169302 2.154425 1.103506 14.033135 10.890686 15.369245 13.217019 15.240103 9.158817 7.154510 7.716951 4.732346 5.535440 13.215100 13.318052 3.310890 15.582511 15.639285 15.552150 0.000000 13.264841 11.003937 2.757222 13.182330 9.585470 3.188327 11.878198 13.202904 10.961384 11.897532 11.810008 14.357644 13.066286 14.271290 11.904941 7.281789 8.724407 6.506456 6.843749 4.501003 5.120034 5.544265 13.632776 15.154245 2.155106 1.103768 14.020471 10.881411 15.356779 13.206757 15.228309 9.154223 7.155252 7.702618 4.736622 5.517869 13.322185 13.185571 3.296488 15.567252 15.521656 15.638736 1.775993 0.000000 13.035178 10.858623 3.367842 12.648280 8.969309 2.575542 11.130740 12.512981 10.363083 11.438135 10.896976 13.579822 12.083986 13.359598 11.634948 6.817754 8.280931 6.324678 6.096720 3.987434 5.000961 4.705810 13.569309 15.084258 2.221365 1.104000 13.547572 9.904764 14.618657 12.121582 14.267783 8.882045 7.162343 6.813955 4.946112 4.406547 13.258425 13.242594 2.184315 15.599971 15.450778 15.465406 1.794870 1.794517 0.000000 C20H19N3O3 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 0 330.2322999999998 AuxInfo=1/0/N:24,26,23,13,14,11,12,18,19,21,22,17,25,16,20,7,8,9,10,15,5,6,4,3,2,1/E:(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1,25.1/rA:45OO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s5s7;s4s9;s7;s8;s11;s12s13;s1s2s10;;s5s16;s16;s16;s6;s18s20;s19s20;s1;s23;s3s6;s25;s4;s11;s12;s13;s14;s17;s18;s19;s21;s22;s23;s23;s6;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3038791 0.0778980 0.0620779 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= 18915 NPrTT= 97623 LenC2= 14097 LenP2D= 43053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.48D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 272 273 275 276 276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1161.52688112949 -1161.65500947318 -0.128128343697 -1161.76236262808 -0.107353154894 -1161.07639398201 0.685968646068 -1161.95368266491 -0.877288682904 -1161.99241161904 -0.038728954130 -1162.00157499214 -0.009163373100 -1162.00246101246 -0.000886020315 -1162.00248837744 -0.000027364983 -1162.00250228140 -0.000013903960 -1162.00255164798 -0.000049366584 -1162.00255141176 0.000000236227 -1162.00255204509 -0.000000633336 -1162.00255218284 -0.000000137745 -1162.00255225290 -0.000000070062 -1162.00255225418 -0.000000001284 -1162.00255225446 -0.000000000274 -1162.00255225447 -0.000000000010 -1162.00255225445 0.000000000015 -1162.00255225 19 1.156380299052e+03 -6.798904671865e+03 2.435624594104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1006073092. IVT= 289716 IEndB= 289716 NGot= 2818572288 MDV= 1825864497 LenX= 1825864497 LenY= 1825775252 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= 44551 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= 2818571536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1005796922. 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= 44551 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= 1.90D-14 1.00D-09 XBig12= 2.31D+03 4.06D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 5.26D+02 4.38D+00. 135 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 2.42D+00 1.61D-01. 135 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.15D-03 2.94D-03. 107 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 2.98D-07 5.75D-05. 21 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 3.52D-11 6.49D-07. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 4.18D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 670 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 336.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 569.808 -30.451 330.375 -0.026 -0.748 109.734 1048.294 -60.099 695.195 0.419 -2.732 169.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3687.200S Fri Sep 1 03:59:12 2017 -18.80732 -18.76106 -18.74231 -14.05199 -14.05042 -13.99164 -10.03348 -10.01460 -9.96117 -9.96095 -9.95503 -9.94852 -9.94425 -9.92880 -9.91407 -9.91235 -9.91128 -9.90997 -9.90978 -9.90776 -9.90749 -9.90651 -9.90437 -9.90263 -9.90182 -9.90153 -1.00571 -0.95678 -0.92926 -0.90956 -0.87041 -0.84217 -0.77649 -0.77039 -0.72213 -0.71508 -0.70011 -0.68047 -0.67956 -0.66942 -0.66002 -0.61379 -0.60262 -0.57606 -0.56496 -0.55707 -0.53954 -0.52569 -0.51716 -0.49340 -0.49212 -0.48427 -0.46683 -0.44350 -0.43962 -0.43526 -0.43285 -0.42682 -0.41118 -0.40227 -0.39988 -0.39461 -0.39263 -0.38773 -0.38118 -0.37680 -0.37339 -0.36642 -0.36444 -0.35981 -0.35953 -0.35478 -0.35049 -0.33393 -0.33084 -0.32532 -0.31930 -0.31107 -0.30965 -0.30354 -0.30096 -0.29790 -0.27536 -0.25865 -0.24153 -0.23505 -0.22996 -0.21060 -0.20919 -0.20816 -0.19407 -0.17636 -0.10248 -0.06456 -0.03932 -0.03228 -0.02446 -0.00820 0.01895 0.03958 0.04145 0.07353 0.07467 0.08573 0.08705 0.09975 0.10283 0.10747 0.11300 0.12171 0.12208 0.12622 0.12970 0.13488 0.13836 0.14303 0.14666 0.15462 0.15788 0.16170 0.16339 0.16638 0.17456 0.17798 0.18498 0.18709 0.18957 0.19401 0.20232 0.21034 0.21535 0.22528 0.23059 0.23400 0.23944 0.24222 0.24232 0.25382 0.25712 0.26341 0.26494 0.26624 0.26789 0.27203 0.27293 0.28024 0.28513 0.28600 0.28637 0.29907 0.30605 0.30744 0.30765 0.31864 0.32435 0.32765 0.32777 0.33103 0.34575 0.34974 0.35514 0.35582 0.35744 0.36435 0.37087 0.37400 0.37593 0.38212 0.38814 0.39051 0.39458 0.39479 0.39522 0.39976 0.41017 0.41968 0.42398 0.42638 0.43083 0.43738 0.43897 0.44119 0.45541 0.46213 0.47660 0.48177 0.49108 0.49119 0.49722 0.50147 0.50245 0.50677 0.51954 0.55013 0.55460 0.55984 0.56982 0.58643 0.58994 0.59896 0.61465 0.62458 0.62907 0.63378 0.64314 0.66092 0.66560 0.66816 0.67954 0.68600 0.69988 0.70846 0.73396 0.75189 0.76156 0.76585 0.76704 0.79174 0.80718 0.81918 0.82296 0.84137 0.84491 0.84825 0.85372 0.87832 0.89676 0.90960 0.92467 0.93354 0.94006 0.95342 0.95798 0.95989 0.96664 0.98172 1.00269 1.01013 1.01620 1.01892 1.03291 1.04875 1.05837 1.05916 1.06375 1.07606 1.08079 1.10223 1.10524 1.13073 1.14674 1.15073 1.15966 1.19243 1.19834 1.22077 1.23459 1.24118 1.26227 1.29911 1.30604 1.34238 1.36166 1.40827 1.41557 1.45185 1.47204 1.50753 1.56341 1.67597 1.71320 1.79091 22.27027 22.33357 22.40363 22.46278 22.48974 22.52891 22.54241 22.57366 22.57606 22.60072 22.60579 22.60717 22.62154 22.66956 22.68532 22.70465 22.73234 22.74350 22.78777 22.79917 31.48377 31.50736 31.57307 41.51642 41.53835 41.56281 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 N N N C C 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 -0.319365 -0.270263 -0.250874 -0.459911 -0.051538 -0.446567 0.143920 0.254081 -0.013240 0.086493 -0.399437 -0.358283 -0.250918 -0.203898 0.200618 0.458618 -0.390459 -0.377671 -0.371920 0.479075 -0.358693 -0.439767 -0.212443 -0.676982 0.221167 -0.781809 0.341016 0.260643 0.235883 0.224773 0.223604 0.298088 0.239396 0.270820 0.309284 0.216680 0.230699 0.230718 0.303205 0.216851 0.228111 0.227950 0.259840 0.259525 0.212978 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 O O O N N N C C C C C C C C C C C C C C C C C C C C -0.319365 -0.270263 -0.250874 -0.118895 -0.051538 -0.143362 0.143920 0.254081 -0.013240 0.086493 -0.138794 -0.122400 -0.026145 0.019706 0.200618 0.458618 -0.092371 -0.138276 -0.101100 0.479075 -0.049408 -0.223086 0.248974 -0.004070 0.221167 -0.049466 0.00000 7.64614836e-01 -8.18989604e-01 2.62348581e-02 5.69808063e+02 -3.04507954e+01 3.30375351e+02 -2.64097157e-02 -7.47740330e-01 1.09734177e+02 -4.7343 -2.5141 -0.0009 -0.0004 0.0005 3.8954 8.0808 23.2745 31.5471 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 7.5763 23.2614 31.5116 33.5373 49.3197 67.0135 70.4962 71.7022 81.1661 96.5018 119.7886 122.1547 138.1349 145.0843 202.9624 216.9736 224.8121 237.3769 246.6868 280.7791 302.8317 325.4131 339.5321 350.0771 363.4516 403.1680 412.9897 424.3857 426.6425 436.6444 505.9617 530.9042 566.7141 579.2967 593.6050 595.9318 615.4562 615.9293 633.3390 649.2787 654.2759 656.1900 735.2331 735.7352 745.6588 758.6491 767.4467 781.8588 799.5304 813.9686 815.7605 839.3570 857.7746 861.5954 865.7539 865.9271 916.4909 931.4495 949.3685 979.1306 983.8379 991.8663 994.8067 1003.9179 1004.8847 1020.6617 1026.0207 1039.5624 1048.4916 1110.6125 1112.7524 1115.4808 1137.2923 1161.8558 1171.7367 1177.6702 1216.3753 1226.2320 1234.5357 1249.9962 1250.7196 1264.0533 1301.3064 1304.9737 1325.1178 1353.1075 1359.8140 1373.3835 1388.4390 1400.6916 1418.8124 1423.7725 1440.5334 1446.2070 1448.7831 1465.2373 1469.8584 1474.5892 1477.3424 1486.1284 1488.7085 1489.1164 1512.1987 1548.2991 1582.5806 1586.9824 1617.4992 1623.3482 1628.0282 1631.6000 2994.6589 2995.3442 3010.6794 3030.2951 3068.3855 3091.6821 3096.6949 3099.0248 3104.9882 3105.8652 3128.4481 3131.0730 3142.4295 3156.9551 3163.3557 3171.8662 3198.1457 3530.8811 3589.3481 3.7273 4.2330 2.9913 5.4805 1.2819 2.8950 5.3268 3.0752 4.0722 6.8174 5.4960 3.5808 3.6615 6.8113 4.8723 4.4360 3.8966 5.4787 1.2662 4.5759 5.4920 5.3085 6.5181 4.0388 4.7584 4.4009 3.4420 4.4012 5.3021 3.3173 4.5114 2.5364 4.1960 5.7134 6.6018 3.1624 1.1526 5.8464 6.8696 4.8790 1.1911 5.7832 4.8891 7.8192 3.4096 1.6799 6.8012 3.3312 1.1031 5.0087 3.9766 1.3880 5.1249 1.4824 4.7092 1.4779 5.6384 6.2116 1.3762 1.3410 1.3134 1.6633 1.3495 2.3156 2.1768 1.5478 2.5241 1.6309 7.0050 1.8917 1.8224 1.4289 1.4656 1.1306 2.9737 1.2480 3.2953 1.5792 2.1610 1.1313 2.0247 2.1407 2.6360 2.0461 1.8655 2.3572 1.5350 2.9201 1.2186 1.2723 3.7735 4.5127 4.6069 2.5360 1.0454 1.0404 1.1091 1.1382 2.7606 2.1977 2.8548 1.2615 3.4514 5.3917 5.7473 6.5888 6.8838 5.8097 6.0123 7.9047 1.0357 1.0362 1.0581 1.0909 1.1064 1.0985 1.0999 1.0986 1.1029 1.0899 1.0855 1.0908 1.0901 1.0959 1.0941 1.0986 1.0944 1.0763 1.0803 0.0001 0.0013 0.0018 0.0036 0.0018 0.0077 0.0156 0.0093 0.0158 0.0374 0.0465 0.0315 0.0412 0.0845 0.1183 0.1230 0.1160 0.1819 0.0454 0.2125 0.2967 0.3312 0.4427 0.2916 0.3703 0.4215 0.3459 0.4670 0.5686 0.3726 0.6804 0.4212 0.7940 1.1297 1.3706 0.6617 0.2572 1.3068 1.6235 1.2118 0.3004 1.4672 1.5571 2.4938 1.1169 0.5696 2.3601 1.1998 0.4155 1.9552 1.5591 0.5761 2.2217 0.6484 2.0796 0.6529 2.7904 3.1752 0.7308 0.7575 0.7490 0.9641 0.7869 1.3750 1.2951 0.9500 1.5656 1.0384 4.5372 1.3748 1.3295 1.0476 1.1169 0.8992 2.4055 1.0198 2.8726 1.3991 1.9405 1.0415 1.8661 2.0152 2.6300 2.0529 1.9299 2.5428 1.6723 3.2451 1.3841 1.4707 4.4755 5.3897 5.6326 3.1251 1.2929 1.3161 1.4118 1.4581 3.5499 2.8598 3.7278 1.6481 4.6501 7.6153 8.4809 9.7769 10.6112 9.0204 9.3889 12.3983 5.4725 5.4774 5.6509 5.9022 6.1374 6.1862 6.2143 6.2166 6.2650 6.1947 6.2592 6.3008 6.3423 6.4353 6.4504 6.5122 6.5953 7.9060 8.2003 3.5877 0.1824 0.3078 1.2284 0.8737 0.0037 8.9103 4.0897 0.0797 0.0008 5.8827 2.9987 0.2425 0.0148 1.3918 0.5236 10.5867 4.1558 0.0635 2.0887 7.4662 6.7516 6.0293 2.2887 16.8115 7.9057 0.6125 0.1395 0.9039 12.8633 0.5933 33.9103 0.0083 21.7319 3.1140 0.7635 75.2475 6.3809 3.4060 13.1986 51.6884 19.3242 37.2777 3.0927 1.7052 73.2597 5.9496 12.0421 4.7853 1.5566 31.1088 28.6142 5.8494 4.9269 0.3107 44.4529 65.0887 7.7582 2.2797 3.0982 0.1172 29.8482 9.6149 13.9066 2.5029 18.6926 20.0282 15.3205 673.5480 29.4218 13.5009 0.5830 5.2592 28.2277 56.6863 85.9669 122.2042 173.6073 279.0276 0.0019 26.9729 57.0262 195.1431 37.2010 18.3464 275.4529 34.1623 13.2066 78.9998 27.5024 4.3517 19.3583 65.5217 73.2587 15.3958 12.5034 33.9788 41.2128 114.1700 291.7900 118.0562 103.0420 368.7480 51.1898 59.4901 0.0145 326.3870 14.9166 103.6184 121.1345 27.2731 15.9303 18.9891 1.0124 5.9810 29.5997 16.4536 10.1045 46.6441 32.1671 0.9553 6.3742 12.3571 32.6413 5.2656 26.2875 2.9154 13.5102 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