Gaussian 09 GINC-KIMIK2034 CBGUSER 000155976 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.2115999999998 0 1 AuxInfo=1/0/N:22,23,24,16,17,21,8,11,12,18,14,19,10,20,15,5,6,13,9,7,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44OOOOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s2s5;;s7s10;s6;s1s10;s9;s3s12s14;s8;s10;s13;s16;s4s18;s17s20;s19;s19;s2;s8;s8;s11;s12;s14;s16;s17;s18;s21;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1370.inp" -scrdir="/scratch/" chk=000155976.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 000155976 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 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 8 9 10 10 10 11 12 12 13 14 14 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 7 13 9 24 15 40 20 44 6 8 9 7 12 11 16 25 26 14 11 13 17 27 15 28 18 15 29 19 30 21 31 20 32 22 23 21 33 34 35 36 37 38 39 41 42 43 1.3585 1.3629 1.3628 1.426 1.3611 0.9727 1.3638 0.9727 1.3999 1.4973 1.395 1.4355 1.3994 1.3759 1.507 1.0952 1.0937 1.3948 1.4199 1.3911 1.4058 1.0814 1.395 1.0885 1.3936 1.3949 1.0872 1.3469 1.0901 1.4016 1.0858 1.398 1.084 1.5023 1.5057 1.3972 1.0875 1.095 1.0946 1.0948 1.0922 1.0949 1.096 1.0949 1.0944 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 15 20 6 6 8 5 5 7 1 1 6 5 5 5 16 16 25 2 2 5 11 11 13 7 7 10 6 6 15 1 1 10 9 9 15 3 3 12 8 8 19 10 10 21 13 13 20 16 16 22 4 4 18 17 17 20 19 19 19 34 34 35 19 19 19 37 37 38 2 2 2 41 41 42 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 24 40 44 8 9 9 7 12 12 6 11 11 16 25 26 25 26 26 5 14 14 13 17 17 10 27 27 15 28 28 10 18 18 15 29 29 12 14 14 19 30 30 21 31 31 20 32 32 22 23 23 18 21 21 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 43 42 43 43 106.875 117.0132 108.9471 108.8987 120.4409 120.3419 119.2171 121.4944 119.3099 119.1956 115.3286 110.744 133.9274 112.7449 110.6843 109.6981 107.4422 112.0861 103.7984 120.8858 119.1164 119.9979 105.7636 135.6921 118.5443 106.377 126.3055 127.3175 120.3532 119.9831 119.6638 110.2404 125.6572 124.1024 120.003 120.0753 119.9217 120.0172 119.9887 119.9941 128.0201 115.4381 116.531 118.6599 121.1043 120.2358 116.3957 121.3132 122.2911 125.2739 120.3845 114.3401 119.2957 119.4635 121.2407 121.0569 119.039 119.9041 111.5794 110.5196 110.3355 107.8074 107.7637 108.7284 114.2242 110.0038 109.9528 108.4589 105.9299 108.0324 112.0434 109.4868 108.308 109.5158 108.7585 108.6594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 24 24 9 9 9 40 40 44 44 8 8 9 9 6 6 6 9 9 9 6 6 8 8 5 5 12 12 5 5 7 7 1 1 6 6 5 5 25 25 26 26 2 2 5 5 13 13 17 17 11 11 17 17 11 11 13 13 6 6 28 28 1 1 10 10 9 9 29 29 8 8 30 30 10 10 31 31 13 13 32 32 16 16 16 23 23 23 16 16 16 22 22 22 4 4 18 18 1 1 1 1 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 7 7 13 13 9 9 24 24 24 15 15 20 20 6 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 11 11 11 11 16 16 16 16 16 16 14 14 14 14 11 11 11 11 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 21 21 21 21 6 11 10 18 5 14 41 42 43 12 14 18 21 7 12 7 12 16 25 26 16 25 26 2 14 2 14 1 11 1 11 15 28 15 28 10 27 10 27 19 30 19 30 19 30 15 29 15 29 7 27 7 27 1 18 1 18 21 31 21 31 3 14 3 14 20 32 20 32 3 12 3 12 22 23 22 23 20 33 20 33 4 21 4 21 34 35 36 34 35 36 37 38 39 37 38 39 17 33 17 33 -179.996 -0.005 0.0166 -179.9875 -90.0035 89.9613 41.1697 -80.5384 161.1309 0.007 -179.99 0.0735 179.998 -0.0235 179.9837 179.9963 0.0035 90.0073 -149.6152 -35.6641 -90.0123 30.3653 144.3163 179.9545 -0.0099 -0.026 -179.9904 -90.0068 90.0049 89.9861 -90.0023 -0.0003 179.9668 -179.9933 -0.0262 -0.008 179.9634 179.9807 -0.0479 -148.5492 32.6982 89.2302 -89.5224 -24.1787 157.0688 -179.9519 0.0721 0.0132 -179.9628 0.0175 -179.9536 -179.9898 0.0392 -0.0213 179.9827 179.9845 -0.0116 -179.9801 0.0048 0.012 179.9969 -179.9934 0.0036 0.0394 -179.9636 -179.9979 0.0298 -0.0025 -179.9748 179.9869 -0.0101 -0.037 179.966 180.0 -0.4677 -1.2591 178.2732 0.001 179.9999 -179.984 0.0149 179.9392 0.016 -0.0888 179.988 -1.4203 118.5253 -121.1876 179.0226 -61.0319 59.2553 -17.2458 104.9815 -136.1613 162.3351 -75.4376 43.4196 -179.9387 0.0624 -0.0156 179.9855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14663 LenP2D= 45843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.08D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00147 0.00282 0.00495 0.00589 0.01050 0.01392 0.01492 0.01646 0.01672 0.01779 0.01943 0.02019 0.02036 0.02088 0.02095 0.02097 0.02110 0.02121 0.02132 0.02137 0.02144 0.02159 0.02169 0.02170 0.02193 0.02216 0.02300 0.02371 0.02519 0.02837 0.03029 0.03125 0.06223 0.06832 0.06967 0.07077 0.07276 0.07446 0.10015 0.10225 0.10775 0.13348 0.15114 0.15523 0.15851 0.15971 0.15994 0.16003 0.16006 0.16015 0.16031 0.16036 0.16046 0.16070 0.16147 0.16178 0.16269 0.16362 0.16500 0.16745 0.20916 0.21789 0.22463 0.23421 0.23523 0.23670 0.23737 0.23952 0.24578 0.24786 0.24981 0.25057 0.25131 0.25586 0.26317 0.27438 0.29988 0.31560 0.32159 0.32312 0.33626 0.33916 0.34083 0.34185 0.34232 0.34271 0.34315 0.34327 0.34449 0.34512 0.34640 0.34697 0.34987 0.35103 0.35267 0.35364 0.35547 0.35619 0.35860 0.36206 0.37200 0.40230 0.40744 0.41457 0.41893 0.42780 0.43964 0.44547 0.45085 0.45581 0.45998 0.46179 0.46439 0.47030 0.47846 0.48326 0.51000 0.51671 0.52443 0.52518 0.52674 0.52830 0.53533 0.55402 0.64003 RFO step: Lambda=-2.46618048D-09. 1 2 0.00030643 0.00000007 0.00000004 0.00000000 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 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 2.72455 2.65337 2.65912 2.76659 2.66054 1.86919 2.65978 1.86917 2.69338 2.89068 2.70344 2.78127 2.69640 2.62223 2.88286 2.09261 2.07402 2.66394 2.74125 2.69209 2.68260 2.05526 2.65309 2.06982 2.64980 2.66686 2.06369 2.57743 2.07639 2.65756 2.06844 2.67504 2.06975 2.87691 2.87036 2.69266 2.06669 2.08599 2.09515 2.09517 2.08177 2.09430 2.09512 2.09237 2.09249 2.07864 1.85576 2.05622 1.92900 1.93792 2.17424 2.04476 2.06144 2.14691 2.10540 2.03070 2.00265 1.90977 2.36746 1.94514 1.89317 1.93518 1.88865 1.92305 1.87648 2.00335 2.13882 2.14099 1.85236 2.36538 2.06544 1.88648 2.19233 2.20260 2.09509 2.07565 2.11237 1.92033 2.19290 2.16995 2.06866 2.14402 2.07047 2.14487 2.02785 2.11038 2.22859 1.99153 2.06306 2.07656 2.11190 2.09473 2.02041 2.12303 2.13974 2.10023 2.18771 1.99524 2.13604 2.02057 2.12658 2.10741 2.11830 2.05747 1.95173 1.93870 1.93633 1.88668 1.88709 1.85985 1.97910 1.92566 1.93230 1.87463 1.88803 1.85925 1.94246 1.94306 1.83410 1.91155 1.91553 1.91581 -3.07962 -0.01137 0.00779 -3.13073 -3.12532 0.02319 1.05985 -1.07814 3.13213 -0.01608 3.13904 0.00755 -3.13410 0.14914 -3.01262 -3.07376 0.04767 1.80834 -2.39741 -0.34073 -1.25123 0.82621 2.88289 3.11965 -0.02887 -0.09783 3.03683 -2.55975 0.68086 0.60121 -2.44136 -0.02861 3.12658 3.09410 -0.03389 0.01051 -3.07037 3.05676 -0.02412 -2.05669 1.08340 2.14637 -0.99673 0.09929 -3.04381 3.12435 -0.00768 -0.00978 3.14138 -0.00555 3.07488 3.14122 -0.06153 -0.00159 3.13698 3.13588 -0.00873 3.14120 -0.00246 0.00526 -3.13841 -3.13936 -0.01191 -0.01166 3.11579 -3.13940 0.00284 0.00568 -3.13527 -3.12418 0.03065 0.00826 -3.12010 -3.13472 0.00769 0.00843 -3.13235 0.00053 3.13959 -3.13902 0.00005 -3.14108 0.00057 -0.00013 3.14152 0.01059 2.12008 -2.09777 -3.13173 -1.02224 1.04310 0.07189 2.17548 -2.05390 -3.06893 -0.96534 1.08846 3.13804 -0.00111 -0.00361 3.14043 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00002 0.00003 0.00003 0.00003 0.00002 -0.00010 -0.00002 -0.00002 0.00005 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00000 0.00003 0.00007 0.00010 0.00002 0.00003 -0.00004 -0.00007 -0.00005 -0.00001 0.00000 0.00011 0.00004 0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00000 0.00004 0.00003 -0.00006 -0.00005 0.00002 0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00005 -0.00005 -0.00006 -0.00004 -0.00005 -0.00005 0.00020 0.00022 0.00018 0.00019 0.00021 0.00017 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00001 -0.00006 0.00000 0.00016 0.00016 0.00015 -0.00005 -0.00005 -0.00007 -0.00005 0.00002 0.00003 -0.00003 -0.00002 -0.00016 -0.00014 -0.00017 -0.00010 -0.00009 -0.00012 0.00005 -0.00001 0.00000 -0.00006 0.00005 -0.00004 0.00004 -0.00004 0.00004 0.00004 0.00005 0.00004 -0.00008 0.00002 0.00000 0.00010 -0.00041 -0.00038 -0.00041 -0.00038 -0.00039 -0.00036 -0.00004 0.00004 0.00003 0.00010 0.00008 -0.00002 0.00001 -0.00009 -0.00005 -0.00005 0.00001 0.00001 0.00010 0.00005 0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00008 -0.00008 0.00005 0.00005 0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00011 -0.00012 -0.00012 -0.00011 -0.00012 -0.00013 0.00019 0.00021 0.00018 0.00019 0.00021 0.00019 0.00000 0.00000 0.00002 0.00002 2.72454 2.65338 2.65913 2.76659 2.66054 1.86919 2.65978 1.86917 2.69340 2.89068 2.70341 2.78126 2.69640 2.62224 2.88284 2.09261 2.07402 2.66396 2.74124 2.69209 2.68260 2.05526 2.65310 2.06982 2.64980 2.66684 2.06369 2.57742 2.07639 2.65756 2.06844 2.67505 2.06975 2.87692 2.87036 2.69266 2.06669 2.08599 2.09515 2.09517 2.08177 2.09429 2.09512 2.09237 2.09249 2.07864 1.85575 2.05625 1.92900 1.93792 2.17424 2.04476 2.06144 2.14691 2.10540 2.03071 2.00268 1.90978 2.36743 1.94514 1.89316 1.93518 1.88866 1.92306 1.87646 2.00336 2.13881 2.14100 1.85236 2.36538 2.06544 1.88648 2.19231 2.20262 2.09510 2.07564 2.11237 1.92033 2.19290 2.16995 2.06866 2.14400 2.07049 2.14486 2.02787 2.11037 2.22858 1.99155 2.06305 2.07656 2.11189 2.09473 2.02041 2.12304 2.13973 2.10023 2.18775 1.99520 2.13603 2.02058 2.12658 2.10741 2.11829 2.05748 1.95174 1.93869 1.93633 1.88667 1.88709 1.85986 1.97912 1.92562 1.93229 1.87465 1.88802 1.85925 1.94246 1.94308 1.83410 1.91154 1.91552 1.91581 -3.07963 -0.01133 0.00780 -3.13073 -3.12539 0.02319 1.06001 -1.07797 3.13228 -0.01613 3.13899 0.00748 -3.13415 0.14916 -3.01259 -3.07379 0.04764 1.80819 -2.39754 -0.34090 -1.25133 0.82612 2.88277 3.11970 -0.02888 -0.09783 3.03677 -2.55970 0.68083 0.60125 -2.44140 -0.02857 3.12662 3.09415 -0.03385 0.01043 -3.07036 3.05676 -0.02403 -2.05709 1.08302 2.14596 -0.99711 0.09890 -3.04417 3.12431 -0.00764 -0.00975 3.14148 -0.00547 3.07487 3.14123 -0.06162 -0.00165 3.13693 3.13588 -0.00872 3.14130 -0.00241 0.00528 -3.13844 -3.13939 -0.01194 -0.01168 3.11576 -3.13941 0.00285 0.00566 -3.13526 -3.12418 0.03064 0.00818 -3.12018 -3.13468 0.00774 0.00845 -3.13233 0.00049 3.13956 -3.13900 0.00007 -3.14105 0.00058 -0.00014 3.14149 0.01048 2.11997 -2.09789 -3.13184 -1.02236 1.04297 0.07208 2.17569 -2.05372 -3.06873 -0.96513 1.08865 3.13805 -0.00111 -0.00358 3.14045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001522 0.000306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.439689e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 8 9 10 10 10 11 12 12 13 14 14 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 7 13 9 24 15 40 20 44 6 8 9 7 12 11 16 25 26 14 11 13 17 27 15 28 18 15 29 19 30 21 31 20 32 22 23 21 33 34 35 36 37 38 39 41 42 43 1.4418 1.4041 1.4071 1.464 1.4079 0.9891 1.4075 0.9891 1.4253 1.5297 1.4306 1.4718 1.4269 1.3876 1.5255 1.1074 1.0975 1.4097 1.4506 1.4246 1.4196 1.0876 1.404 1.0953 1.4022 1.4112 1.0921 1.3639 1.0988 1.4063 1.0946 1.4156 1.0953 1.5224 1.5189 1.4249 1.0936 1.1039 1.1087 1.1087 1.1016 1.1083 1.1087 1.1072 1.1073 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 15 20 6 6 8 5 5 7 1 1 6 5 5 5 16 16 25 2 2 5 11 11 13 7 7 10 6 6 15 1 1 10 9 9 15 3 3 12 8 8 19 10 10 21 13 13 20 16 16 22 4 4 18 17 17 20 19 19 19 34 34 35 19 19 19 37 37 38 2 2 2 41 41 42 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 24 40 44 8 9 9 7 12 12 6 11 11 16 25 26 25 26 26 5 14 14 13 17 17 10 27 27 15 28 28 10 18 18 15 29 29 12 14 14 19 30 30 21 31 31 20 32 32 22 23 23 18 21 21 20 33 33 34 35 36 35 36 36 37 38 39 38 39 39 41 42 43 42 43 43 106.3271 117.8125 110.5238 111.0345 124.575 117.156 118.1117 123.0091 120.6308 116.3507 114.7435 109.4219 135.6455 111.4481 108.4705 110.8775 108.2115 110.1829 107.5146 114.7837 122.5452 122.6699 106.1323 135.5263 118.3408 108.0876 125.6114 126.1998 120.0397 118.9258 121.0298 110.027 125.6439 124.3289 118.5254 122.8434 118.6289 122.8922 116.1874 120.9158 127.6891 114.1061 118.2048 118.978 121.0027 120.0192 115.7611 121.6409 122.598 120.3342 125.3468 114.3191 122.3859 115.7703 121.8438 120.7458 121.3696 117.8845 111.8257 111.0793 110.9434 108.099 108.1221 106.5617 113.3939 110.332 110.7126 107.4083 108.1762 106.5271 111.295 111.3291 105.0859 109.5238 109.752 109.7676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 24 24 9 9 9 40 40 44 44 8 8 9 9 6 6 6 9 9 9 6 6 8 8 5 5 12 12 5 5 7 7 1 1 6 6 5 5 25 25 26 26 2 2 5 5 13 13 17 17 11 11 17 17 11 11 13 13 6 6 28 28 1 1 10 10 9 9 29 29 8 8 30 30 10 10 31 31 13 13 32 32 16 16 16 23 23 23 16 16 16 22 22 22 4 4 18 1 1 1 1 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 7 7 13 13 9 9 24 24 24 15 15 20 20 6 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 11 11 11 11 16 16 16 16 16 16 14 14 14 14 11 11 11 11 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 21 21 21 6 11 10 18 5 14 41 42 43 12 14 18 21 7 12 7 12 16 25 26 16 25 26 2 14 2 14 1 11 1 11 15 28 15 28 10 27 10 27 19 30 19 30 19 30 15 29 15 29 7 27 7 27 1 18 1 18 21 31 21 31 3 14 3 14 20 32 20 32 3 12 3 12 22 23 22 23 20 33 20 33 4 21 4 21 34 35 36 34 35 36 37 38 39 37 38 39 17 33 17 -176.4491 -0.6515 0.4465 -179.3778 -179.0678 1.3288 60.7248 -61.7726 179.4579 -0.9212 179.8537 0.4323 -179.5708 8.5451 -172.6104 -176.1134 2.7311 103.6105 -137.3612 -19.5221 -71.69 47.3383 165.1773 178.7429 -1.6542 -5.6053 173.9976 -146.6626 39.0107 34.447 -139.8797 -1.6395 179.1397 177.2791 -1.9417 0.6022 -175.9195 175.1395 -1.3822 -117.8395 62.0743 122.978 -57.1083 5.6887 -174.3976 179.0119 -0.44 -0.5604 179.9877 -0.3179 176.1778 179.9788 -3.5255 -0.0913 179.7358 179.6726 -0.5004 179.9774 -0.1412 0.3012 -179.8174 -179.8721 -0.6827 -0.668 178.5214 -179.8743 0.1626 0.3257 -179.6375 -179.0022 1.7562 0.4732 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 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0.75349 0.35030 0.93603 0.83566 0.90639 -0.13527 0.19847 -0.14477 1.17423 0.81404 0.73852 0.55500 0.89784 0.84124 0.93630 0.06482 0.25910 0.23500 1.17425 0.81393 0.74127 0.58726 0.90826 0.92671 0.83076 0.15873 0.26689 0.27264 1.17428 0.81378 0.77137 0.27750 0.80143 0.86480 0.93607 -0.01971 0.16631 0.01529 1.17426 0.81399 0.74479 0.56387 0.94277 0.90154 0.82096 0.21004 0.16012 0.23819 1.17437 0.81397 0.77649 0.25512 0.93462 0.82578 0.81138 -0.11048 -0.04995 0.16771 1.17440 0.81397 0.75190 0.48216 0.88061 0.83958 0.88420 0.11796 0.14105 0.18946 1.17435 0.81405 0.74868 0.55970 0.91131 0.77904 0.93492 0.04966 0.24056 0.19805 1.17419 0.81411 0.73503 0.57051 0.90730 0.85267 0.92721 0.11868 0.28148 0.21822 1.17442 0.81407 0.75442 0.36141 0.86522 0.83851 0.86299 0.02222 0.08578 -0.14790 1.17438 0.81400 0.77675 0.27028 0.82523 0.82502 0.91538 -0.01403 0.17214 -0.10144 1.17429 0.81412 0.74714 0.53051 0.94604 0.81018 0.89469 0.15693 0.23654 0.06968 1.17419 0.81429 0.72731 0.71069 0.92820 0.91338 0.90106 0.23487 0.20985 0.18471 1.17417 0.81426 0.72570 0.72040 0.91863 0.92492 0.90301 0.22304 0.22517 0.18523 1.17431 0.81430 0.74847 0.66801 0.92795 0.97993 0.75209 0.16874 0.21799 0.08517 0.51641 0.25531 0.51690 0.25037 0.51475 0.20402 0.51769 0.24119 0.51157 0.21789 0.52017 0.23808 0.51947 0.22833 0.51494 0.23544 0.51425 0.23358 0.51461 0.25284 0.51326 0.26630 0.51270 0.27018 0.51865 0.24074 0.51161 0.25538 0.51356 0.27164 0.49314 0.15064 0.51844 0.26649 0.51901 0.25726 0.51723 0.24236 0.49372 0.14991 0.1535 -0.5211 1.3163 1.4240 -148.2877 -132.7935 -128.7735 0.7721 -13.9735 0.8963 -11.6694 3.8247 7.8447 0.7721 -13.9735 0.8963 -61.7836 -67.7476 -7.8547 -3.2090 28.3354 21.7364 38.9989 -10.6289 -9.8384 -24.3936 -8357.2315 -2895.1496 -864.9430 -155.4782 -252.5714 84.1488 78.9852 -46.4815 -24.6492 -1971.7356 -1244.6058 -665.1416 -26.9896 4.9886 -47.7549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:22,23,24,16,17,21,8,11,12,18,14,19,10,20,15,5,6,13,9,7,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44OOOOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s2s5;;s7s10;s6;s1s10;s9;s3s12s14;s8;s10;s13;s16;s4s18;s17s20;s19;s19;s2;s8;s8;s11;s12;s14;s16;s17;s18;s21;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.068997 0.000000 5.093827 4.862999 0.000000 4.957074 10.856818 9.685388 0.000000 3.726961 2.390481 4.262612 8.476818 0.000000 2.453811 3.689716 3.762255 7.332050 1.425276 0.000000 1.441770 4.934964 4.932234 5.976013 2.546193 1.471785 0.000000 4.374945 2.745180 5.782831 8.644110 1.529683 2.616453 3.100807 0.000000 4.848002 1.407148 3.685160 9.738273 1.430597 2.437063 3.817440 2.539451 0.000000 2.317544 6.984835 7.032175 4.226994 4.648121 3.760547 2.297753 4.667699 6.013009 0.000000 2.309702 5.606655 6.192425 5.642334 3.326876 2.648065 1.387627 3.342747 4.699915 1.450608 0.000000 2.815056 4.211795 2.469840 7.666457 2.477849 1.426876 2.463008 3.909406 2.806218 4.617618 3.750505 0.000000 1.404102 7.176094 6.425633 3.705627 4.789181 3.634905 2.277807 5.130083 6.041002 1.424593 2.298287 4.145202 0.000000 5.060236 2.470138 2.393204 10.007192 2.492205 2.843455 4.311588 3.859387 1.409698 6.591200 5.404059 2.449204 6.376193 0.000000 4.195272 3.735601 1.407897 9.039635 2.856115 2.452088 3.763459 4.379065 2.424653 5.981945 5.000407 1.403954 5.544485 1.411240 0.000000 5.012101 3.097243 6.384433 9.116559 2.524639 3.544898 4.016480 1.525541 3.179464 5.491331 4.375509 4.699482 5.781737 4.436122 5.048006 0.000000 3.640156 8.231983 8.408249 3.704815 5.955475 5.156089 3.705424 5.779626 7.341927 1.419572 2.656744 6.017013 2.442272 7.975572 7.380992 6.561596 0.000000 2.496476 8.490659 7.296787 2.473706 6.118053 4.915174 3.642092 6.472145 7.321612 2.499745 3.655959 5.216849 1.402216 7.544557 6.589018 6.993655 2.890721 0.000000 5.184867 4.443863 7.342350 8.715091 3.625790 4.329050 4.428944 2.594560 4.443255 5.468413 4.632398 5.508470 5.737225 5.606351 6.039433 1.363917 6.379971 6.795013 0.000000 3.725297 9.510017 8.612572 1.407493 7.127530 6.017529 4.622612 7.276555 8.415750 2.822565 4.234964 6.462723 2.386511 8.753069 7.857519 7.826867 2.461082 1.415571 7.513991 0.000000 4.170384 9.402204 9.102427 2.399005 7.064814 6.121696 4.653832 6.989006 8.429492 2.434603 3.857646 6.801819 2.777279 8.944097 8.201751 7.645969 1.406319 2.482453 7.338359 1.424896 0.000000 6.357966 5.238472 8.177620 9.682413 4.860111 5.583792 5.779806 3.969061 5.412560 6.810075 6.084945 6.603292 6.934932 6.468893 6.978785 2.505057 7.677638 7.853233 1.522394 8.586527 8.513495 0.000000 4.781125 5.577920 7.988615 7.577958 4.232095 4.576878 4.169338 3.175505 5.360870 4.555328 4.022248 5.850025 4.967395 6.488702 6.673959 2.562120 5.236064 5.916652 1.518928 6.419191 6.127159 2.555270 0.000000 7.296130 1.464019 5.066789 12.173413 3.736668 4.894826 6.244344 4.205853 2.458822 8.367921 6.995683 5.104187 8.480531 2.850732 4.261454 4.397254 9.640052 9.765038 5.693147 10.843990 10.793400 6.255599 6.937522 0.000000 5.327575 2.476737 6.229514 9.538173 2.153948 3.395055 3.967271 1.107359 2.724903 5.432854 4.045213 4.586820 6.040467 4.108646 4.857365 2.146959 6.452326 7.412912 3.290444 8.150338 7.742501 4.544743 3.943708 3.846358 0.000000 3.971135 3.802672 6.332381 7.827861 2.177401 2.758835 2.685044 1.097522 3.446602 3.789220 2.520228 4.176425 4.458690 4.659741 4.932442 2.164987 4.787071 5.796803 2.740513 6.452019 6.036085 4.251261 2.747799 5.264225 1.778290 0.000000 3.358690 5.379769 6.645213 6.481549 3.352247 3.076777 2.205882 3.064679 4.681926 2.269513 1.087596 4.295146 3.351692 5.558335 5.384950 4.269561 3.108643 4.668680 4.638812 5.083595 4.463222 6.150912 4.084347 6.777981 3.508899 2.150069 0.000000 2.461071 5.306588 2.744003 6.986943 3.460032 2.178875 2.634935 4.788549 3.901411 4.434187 3.883498 1.095301 3.717070 3.445920 2.180859 5.566064 5.777523 4.591869 6.220095 5.877845 6.377265 7.309160 6.366427 6.178077 5.526213 4.876511 4.606244 0.000000 6.111629 2.772028 2.573931 11.049031 3.492578 3.935054 5.401893 4.739733 2.202201 7.678955 6.483531 3.425121 7.443974 1.092058 2.158942 5.193107 9.060829 8.583102 6.395804 9.813448 10.027330 7.114980 7.403196 2.552837 4.842059 5.620937 6.593532 4.330893 0.000000 5.750931 2.570641 6.261124 10.063921 2.848663 4.026500 4.787285 2.214458 2.981848 6.472707 5.309125 4.965768 6.663391 4.170271 5.011743 1.098778 7.601117 7.866294 2.117587 8.785070 8.674714 2.674547 3.535575 3.647949 2.520072 3.108064 5.202115 5.921565 4.735331 0.000000 4.511137 8.411427 9.049603 4.570259 6.266917 5.658765 4.286913 5.893340 7.655764 2.194071 3.019486 6.643612 3.446551 8.411235 7.952462 6.736687 1.094570 3.985204 6.568781 3.451703 2.171641 7.901960 5.386111 9.832736 6.415010 4.834933 3.087143 6.522197 9.483151 7.797640 0.000000 2.802794 8.821530 7.125383 2.772293 6.507119 5.238740 4.164227 7.019743 7.590583 3.489529 4.475808 5.292089 2.185671 7.648597 6.585996 7.435748 3.985893 1.095267 7.240906 2.207716 3.486223 8.177646 6.489904 10.015868 8.009274 6.469932 5.536861 4.544472 8.634658 8.219333 5.080415 0.000000 5.264027 10.376530 10.174849 2.566007 8.068968 7.174631 5.704878 7.898565 9.448575 3.439027 4.809982 7.878496 3.869934 10.000452 9.275988 8.541670 2.185186 3.450382 8.166065 2.164260 1.093645 9.308689 6.866884 11.782771 8.600624 6.899597 5.285232 7.449764 11.084549 9.595185 2.523265 4.364003 0.000000 6.874795 4.798239 7.965129 10.545227 4.900289 5.780854 6.235762 4.149197 5.156494 7.541886 6.684417 6.678373 7.615340 6.155772 6.829218 2.626082 8.511227 8.587603 2.187638 9.421195 9.392401 1.103858 3.513905 5.614892 4.588509 4.683165 6.716649 7.476327 6.656259 2.320124 8.746927 8.852854 10.233382 0.000000 7.174960 6.011299 9.232243 10.150360 5.716164 6.481617 6.559748 4.628251 6.312047 7.342879 6.674805 7.586192 7.604624 7.448194 8.000293 3.246480 8.056768 8.492158 2.181982 9.085790 8.893678 1.108707 2.824581 7.014883 5.063735 4.786161 6.636313 8.286934 8.086875 3.462225 8.167218 8.889193 9.597206 1.791127 0.000000 6.221313 5.921462 8.247158 9.285691 5.303586 5.793544 5.893350 4.623727 5.897489 6.836298 6.294683 6.694571 6.770268 6.799004 7.134886 3.237787 7.694162 7.531024 2.180276 8.291449 8.370528 1.108716 2.831557 6.920429 5.358094 4.825559 6.537605 7.279243 7.466230 3.445020 8.040462 7.743431 9.168402 1.791397 1.777432 0.000000 4.097858 5.440688 7.604399 6.947474 3.782943 3.973590 3.361468 2.782381 5.073279 3.583781 2.996295 5.317021 4.183299 6.187393 6.267043 2.748317 4.281618 5.243057 2.202154 5.702440 5.298602 3.523936 1.101626 6.874876 3.568984 2.035676 3.013755 5.780123 7.172289 3.836272 4.395909 5.933762 6.065649 4.370998 3.858897 3.829311 0.000000 4.602448 6.265501 8.113429 7.022788 4.764650 4.857337 4.329770 3.975076 5.893302 4.559410 4.312383 5.990808 4.715903 6.868967 6.885832 3.299194 5.207591 5.458779 2.169141 5.978546 5.873455 2.787335 1.108255 7.591667 4.869306 3.562148 4.621664 6.365858 7.797397 4.181322 5.527321 5.921975 6.614739 3.809292 3.127600 2.609074 1.781105 0.000000 5.764780 6.285084 9.043595 8.100639 5.142522 5.582421 5.122052 3.903159 6.236485 5.216952 4.764049 6.899004 5.791579 7.441747 7.707270 3.267344 5.665394 6.677738 2.174292 6.997091 6.548205 2.847249 1.108690 7.617590 4.462600 3.421389 4.664238 7.425162 8.326256 4.165478 5.641341 7.319027 7.153353 3.849338 2.667145 3.231143 1.790184 1.776649 0.000000 4.796687 5.675287 0.989132 9.107851 4.731243 3.946443 4.885622 6.247772 4.404184 6.808767 6.149115 2.529808 6.065046 3.234263 1.984196 6.883507 8.144658 6.794550 7.733385 8.117704 8.712423 8.604168 8.225959 5.999663 6.790372 6.660271 6.720937 2.381892 3.546177 6.879030 8.861976 6.534018 9.773918 8.490425 9.663257 8.582530 7.789600 8.253794 9.303399 0.000000 7.544114 2.132305 4.828039 12.434509 4.101864 5.109124 6.484422 4.761174 2.778751 8.609461 7.226531 5.145313 8.731727 2.838205 4.184793 5.226100 9.878832 10.022063 6.563834 11.100829 11.041799 7.251347 7.704003 1.107234 4.334756 5.743003 6.981190 6.172574 2.352908 4.602394 10.059473 10.274186 12.029585 6.669019 8.018541 7.902322 7.512647 8.368538 8.408116 5.774852 0.000000 7.421727 2.132775 4.809036 12.336268 4.116463 5.135087 6.535052 4.726383 2.786698 8.741421 7.442344 5.156994 8.685914 2.835454 4.179552 4.676495 10.067477 9.895066 5.871025 11.055819 11.136946 6.243985 7.190302 1.107297 4.580602 5.804861 7.367692 6.187648 2.337392 3.819012 10.360245 10.032049 12.159860 5.509394 7.081839 6.779080 7.231793 7.715797 7.932813 5.757373 1.808743 0.000000 8.104847 2.047327 6.166509 12.896852 4.437053 5.719286 6.981021 4.567027 3.333688 8.997446 7.600010 6.087141 9.221911 3.924018 5.329538 4.608836 10.206290 10.532332 5.850932 11.549666 11.409144 6.291011 7.152090 1.099971 4.024799 5.618709 7.270480 7.174626 3.646059 3.779026 10.309992 10.840377 12.362154 5.577599 6.914974 7.068519 7.170561 7.890092 7.698194 7.096542 1.805297 1.805522 0.000000 4.992136 11.005581 9.481045 0.989123 8.642830 7.435442 6.176262 8.933840 9.832702 4.718374 6.058316 7.617148 3.915141 9.988416 8.946039 9.340348 4.442122 2.535390 8.948968 1.989671 3.246858 9.841191 7.907474 12.270436 9.879569 8.203192 6.985460 6.861451 10.997381 10.229249 5.390177 2.415194 3.540832 10.660047 10.376712 9.361475 7.346747 7.269666 8.510212 8.845873 12.534171 12.349446 13.041302 0.000000 0.3401321 0.1331776 0.1060599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 268 268 268 268 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14319 LenP2D= 44420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.62D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 266 266 266 266 266 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1073.13967374533 -1073.27274890876 -0.133075163437 -1073.50708787994 -0.234338971183 -1073.50169491156 0.005392968387 -1073.55786020781 -0.056165296252 -1073.56256735233 -0.004707144520 -1073.56286081599 -0.000293463656 -1073.56292266858 -0.000061852591 -1073.56292891536 -0.000006246781 -1073.56289559443 0.000033320926 -1073.56289596742 -0.000000372986 -1073.56289594215 0.000000025267 -1073.56289625214 -0.000000309994 -1073.56289626192 -0.000000009778 -1073.56289626292 -0.000000000994 -1073.56289626309 -0.000000000172 -1073.56289626317 -0.000000000077 -1073.56289626309 0.000000000075 -1073.56289626 18 1.070175750382e+03 -6.512941392206e+03 2.365188643457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.04063941e-02 -2.05018116e-01 5.17886602e-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 8 8 8 8 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 1 0.003932518 0.012570202 -0.045499776 -0.006448887 0.031033824 -0.018693427 -0.026330003 -0.016010342 -0.009274337 0.032052739 0.002249117 -0.000207367 0.010685429 0.017209258 0.010222741 -0.021854144 -0.009345246 -0.002259900 -0.009770758 -0.009227711 0.031964611 0.003577126 0.009935362 0.007641761 0.004307236 -0.028858120 -0.005020930 0.014672350 -0.004175079 0.018528121 -0.017249715 -0.005620482 0.013276232 0.007871976 -0.003976278 0.000268480 0.026872665 0.007637735 -0.019882423 -0.016148445 -0.004431706 -0.004021644 0.009181013 0.016083097 0.005001301 -0.005980679 -0.000051621 -0.015588435 0.004607532 0.000183145 0.000708840 -0.010548930 -0.000395446 -0.001007556 0.005544513 0.001307443 0.015797414 -0.018076193 -0.000501832 -0.002918570 0.005393663 -0.005824744 0.021873879 -0.008488662 -0.005718249 -0.003975627 0.002604569 0.004979991 0.002182321 -0.010383815 0.002674845 0.013006925 -0.008825338 0.003090624 0.002717373 0.008293131 -0.002032671 0.000727915 -0.002597059 -0.001239838 0.003232221 0.005007019 -0.004716566 -0.000325268 -0.004817507 -0.000430293 -0.001290844 -0.005781433 -0.003117961 -0.004871448 0.001036611 -0.001544043 0.005508619 -0.001060204 0.002232792 -0.008028009 0.005497338 0.000599348 -0.000878522 -0.003494482 -0.000917522 -0.005561906 0.002038550 0.008178510 0.001150529 0.008542194 0.000967459 -0.001904379 -0.002768183 -0.004774509 0.003858852 0.009135056 -0.002462508 0.001306240 0.004460634 0.007132063 0.000556032 0.006537429 -0.014330143 -0.003196371 0.005069769 -0.002659614 0.006900822 -0.007441105 -0.005727441 0.004487264 -0.001179007 0.005674417 -0.001522155 0.002323490 0.004350731 -0.014989599 0.045499776 0.010873869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1073.60180517917 -1073.60182785432 -0.000022675154 -1073.60182776435 0.000000089975 -1073.60182790259 -0.000000138240 -1073.60182791374 -0.000000011154 -1073.60182791654 -0.000000002800 -1073.60182791668 -0.000000000140 -1073.60182791667 0.000000000010 -1073.60182792 8 1.068356440976e+03 -6.391299751846e+03 2.305632207871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.822666 -18.796874 -18.794160 -18.791770 -9.975723 -9.968214 -9.966538 -9.965522 -9.965419 -9.952467 -9.927130 -9.917901 -9.916801 -9.916139 -9.913262 -9.909744 -9.907293 -9.903603 -9.901767 -9.895845 -9.891030 -9.878435 -9.877340 -9.876909 -1.009674 -0.974033 -0.970447 -0.968479 -0.787007 -0.781392 -0.733574 -0.725772 -0.703933 -0.698253 -0.683383 -0.658037 -0.647504 -0.627419 -0.611194 -0.595372 -0.573975 -0.556169 -0.548979 -0.538127 -0.525664 -0.500782 -0.474714 -0.464662 -0.459993 -0.447763 -0.436762 -0.432603 -0.427751 -0.414156 -0.407765 -0.399121 -0.396514 -0.395054 -0.389163 -0.381110 -0.373592 -0.369818 -0.360151 -0.352300 -0.350127 -0.347192 -0.344033 -0.335710 -0.327278 -0.319733 -0.315187 -0.314230 -0.311031 -0.305300 -0.302410 -0.295354 -0.288926 -0.284704 -0.280651 -0.272055 -0.244424 -0.216855 -0.212871 -0.192201 -0.184265 -0.178136 -0.068250 -0.035751 -0.022012 -0.016561 0.007693 0.021175 0.027779 0.033369 0.040298 0.066085 0.082216 0.089116 0.095063 0.096653 0.105657 0.111316 0.114371 0.120691 0.123196 0.134553 0.141331 0.142459 0.150977 0.152905 0.158936 0.160103 0.165041 0.168151 0.170923 0.171537 0.182766 0.185064 0.189314 0.195278 0.200200 0.205390 0.216581 0.218529 0.220178 0.224708 0.232454 0.237050 0.238925 0.250149 0.253740 0.255274 0.260589 0.272993 0.277208 0.280433 0.288406 0.290303 0.299116 0.301024 0.308770 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13239 0.85925 0.95313 0.91367 1.00851 1.22443 1.18290 0.21535 0.43787 0.36409 1.13232 0.85937 0.94244 0.90934 0.98673 1.17485 1.27048 0.16435 0.38475 0.45566 1.13231 0.85944 0.94810 0.90043 1.16117 1.06657 1.22648 0.39324 0.30165 0.45232 1.13231 0.85944 0.94888 0.89990 1.12052 1.26493 1.06732 0.38603 0.48106 0.27444 1.17433 0.81381 0.74581 0.44627 0.88702 0.87686 0.82842 -0.05328 -0.05312 0.15440 1.17431 0.81379 0.74929 0.47979 0.88757 0.89294 0.83498 -0.11852 -0.12100 0.13140 1.17446 0.81377 0.76771 0.43478 0.89584 0.82586 0.79661 -0.13530 0.21478 -0.02809 1.17420 0.81410 0.71768 0.74184 0.94531 0.85209 0.90038 0.20006 0.08298 0.17486 1.17445 0.81381 0.77006 0.36093 0.88751 0.81842 0.82568 -0.09249 0.06060 0.15028 1.17428 0.81396 0.75057 0.40945 0.92179 0.83164 0.88412 -0.11655 0.16319 -0.12137 1.17427 0.81403 0.73886 0.57508 0.88843 0.84080 0.92129 0.06630 0.26236 0.22046 1.17425 0.81402 0.73630 0.58664 0.90627 0.89772 0.84998 0.12518 0.23315 0.26292 1.17438 0.81384 0.76963 0.32948 0.78245 0.85884 0.91295 -0.01906 0.14979 0.02108 1.17423 0.81406 0.73971 0.55998 0.93740 0.88003 0.84837 0.16841 0.16843 0.24323 1.17445 0.81393 0.77160 0.32782 0.93646 0.79796 0.79766 -0.11133 0.02728 0.13878 1.17444 0.81398 0.75033 0.51138 0.92826 0.83563 0.81784 0.14822 0.14421 0.17471 1.17437 0.81406 0.74892 0.56572 0.90337 0.79205 0.91756 0.04917 0.23682 0.19816 1.17423 0.81415 0.73510 0.56687 0.89311 0.85560 0.91819 0.10669 0.27259 0.20413 1.17448 0.81408 0.75541 0.37842 0.89064 0.84420 0.80617 -0.16415 0.03203 0.08816 1.17448 0.81404 0.77429 0.32824 0.80615 0.81723 0.89604 -0.02461 0.15913 -0.05317 1.17434 0.81414 0.74838 0.54175 0.94250 0.81041 0.87612 0.15223 0.21749 0.08401 1.17424 0.81431 0.72570 0.72456 0.92384 0.89415 0.89918 0.25185 0.18582 0.19600 1.17421 0.81427 0.72264 0.74111 0.87880 0.92632 0.92005 0.16915 0.22840 0.22707 1.17435 0.81430 0.74840 0.68903 0.69163 0.97638 0.96713 0.06052 0.21856 0.19621 0.50760 0.26276 0.51834 0.26762 0.51203 0.20951 0.51131 0.23628 0.51058 0.22527 0.51546 0.23909 0.51503 0.23615 0.50923 0.24399 0.51079 0.23827 0.51187 0.26020 0.50798 0.27991 0.50799 0.27643 0.51348 0.24294 0.50744 0.27416 0.50769 0.27686 0.48441 0.15851 0.51152 0.26417 0.51153 0.26502 0.51302 0.24279 0.48489 0.15930 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 O O O O 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 H -0.291598 -0.280291 -0.441706 -0.434831 0.179474 0.275450 0.239564 -0.603480 0.230739 0.288912 -0.501873 -0.586426 0.206626 -0.533840 0.325385 -0.299010 -0.400211 -0.540657 0.380554 0.308177 -0.361357 -0.789649 -0.802016 -0.536513 0.229634 0.214043 0.278462 0.252406 0.264146 0.245446 0.248821 0.246785 0.250936 0.227931 0.212110 0.215581 0.243572 0.218408 0.215452 0.357081 0.224315 0.223445 0.244194 0.355807 0.00000 -3.88593583e-01 -2.00483894e-01 -3.10438631e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9877 -0.5096 -0.7891 1.3630 -131.6256 -135.1426 -132.4798 -5.5461 -7.3290 8.5942 1.4570 -2.0599 0.6029 -5.5461 -7.3290 8.5942 -207.8552 -44.6787 -46.4401 -3.8433 33.0974 -22.1250 36.5303 -25.5627 -59.0156 33.4062 -8571.0046 -3565.7680 -830.3127 459.5193 -302.1693 724.8327 -46.3629 -70.1687 -92.3284 -2132.2401 -1396.9166 -717.1760 93.0506 -78.2325 156.9609 0 -1073.6018279 8.734E-9 4.615E-6 1.0832617,-1.5314731,0.4482114,-4.1234215,-5.4489646,6.3895647 C01 [X(C20H20O4)] -0.3885936 -0.2004839 -0.3104386 @ -0.000010220 0.000003121 -0.000000069 -0.000004634 0.000000374 0.000003597 -0.000000352 0.000002108 -0.000002055 0.000001039 -0.000001971 -0.000003569 -0.000016482 0.000005040 0.000002268 0.000008063 -0.000004964 -0.000002612 0.000001278 -0.000010967 -0.000010493 -0.000001041 0.000002989 -0.000005508 0.000016962 0.000007047 0.000006243 -0.000005473 -0.000008004 0.000000919 0.000005110 0.000008627 0.000001103 0.000000779 0.000006590 -0.000000085 0.000007507 0.000000412 0.000001000 0.000003199 -0.000013869 -0.000006051 -0.000013686 0.000005763 -0.000001851 -0.000001099 0.000000018 0.000001701 0.000000324 -0.000004554 0.000000178 -0.000005362 -0.000001155 -0.000003173 0.000001474 -0.000008276 0.000012521 -0.000002430 -0.000002023 0.000003192 -0.000000056 -0.000003299 -0.000003897 0.000005698 0.000004272 0.000000970 0.000002542 -0.000005200 -0.000000063 0.000002695 0.000008562 -0.000001534 0.000002260 -0.000001202 0.000001690 0.000002702 -0.000001626 0.000003433 -0.000002951 -0.000003696 -0.000000810 -0.000001314 0.000000486 -0.000000964 -0.000000572 0.000007374 -0.000003208 0.000001840 0.000002492 -0.000001008 -0.000000768 -0.000003982 -0.000000501 -0.000000645 -0.000000404 -0.000001935 -0.000001101 -0.000003976 -0.000000783 0.000001910 0.000002973 0.000002092 0.000001966 -0.000000340 0.000004227 0.000002877 0.000001154 0.000002815 0.000002259 0.000001711 0.000000435 -0.000001226 0.000002469 0.000000995 0.000002563 0.000000610 0.000003005 -0.000002001 0.000003052 -0.000003133 -0.000001498 0.000002153 0.000001117 -0.000001135 0.000001784 0.000000633 0.000001008 0.000001681 0.000001064 -0.000002011 -0.000003358 -0.000001897 304.2115999999998 AuxInfo=1/0/N:22,23,24,16,17,21,8,11,12,18,14,19,10,20,15,5,6,13,9,7,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44OOOOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s2s5;;s7s10;s6;s1s10;s9;s3s12s14;s8;s10;s13;s16;s4s18;s17s20;s19;s19;s2;s8;s8;s11;s12;s14;s16;s17;s18;s21;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000155976 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:22,23,24,16,17,21,8,11,12,18,14,19,10,20,15,5,6,13,9,7,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44OOOOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s2s5;;s7s10;s6;s1s10;s9;s3s12s14;s8;s10;s13;s16;s4s18;s17s20;s19;s19;s2;s8;s8;s11;s12;s14;s16;s17;s18;s21;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17877.inp" -scrdir="/scratch/" chk=000155976-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 000155976 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 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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| 0.000135 0.000032 0.113983 0.026032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.730901e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1943.7093140778 280 656 280 86 86 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 44 44 44 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 0 304.2115999999998 AuxInfo=1/0/N:22,23,24,16,17,21,8,11,12,18,14,19,10,20,15,5,6,13,9,7,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44OOOOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s2s5;;s7s10;s6;s1s10;s9;s3s12s14;s8;s10;s13;s16;s4s18;s17s20;s19;s19;s2;s8;s8;s11;s12;s14;s16;s17;s18;s21;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.068996 0.000000 5.093827 4.862999 0.000000 4.957074 10.856818 9.685387 0.000000 3.726960 2.390481 4.262612 8.476817 0.000000 2.453810 3.689716 3.762254 7.332049 1.425277 0.000000 1.441770 4.934965 4.932234 5.976012 2.546193 1.471785 0.000000 4.374945 2.745179 5.782831 8.644110 1.529682 2.616453 3.100808 0.000000 4.848001 1.407147 3.685160 9.738272 1.430597 2.437064 3.817440 2.539450 0.000000 2.317543 6.984834 7.032175 4.226993 4.648121 3.760547 2.297752 4.667699 6.013009 0.000000 2.309702 5.606655 6.192424 5.642333 3.326876 2.648065 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5.777524 4.591869 6.220096 5.877846 6.377265 7.309160 6.366427 6.178077 5.526213 4.876511 4.606244 0.000000 6.111629 2.772028 2.573931 11.049031 3.492578 3.935054 5.401893 4.739732 2.202201 7.678955 6.483532 3.425121 7.443974 1.092058 2.158943 5.193107 9.060829 8.583102 6.395804 9.813448 10.027330 7.114980 7.403196 2.552837 4.842059 5.620937 6.593532 4.330893 0.000000 5.750931 2.570642 6.261124 10.063920 2.848663 4.026500 4.787285 2.214458 2.981848 6.472706 5.309125 4.965768 6.663391 4.170271 5.011743 1.098778 7.601116 7.866294 2.117587 8.785070 8.674713 2.674547 3.535575 3.647950 2.520072 3.108064 5.202115 5.921565 4.735331 0.000000 4.511137 8.411426 9.049603 4.570258 6.266917 5.658765 4.286912 5.893341 7.655764 2.194071 3.019486 6.643612 3.446552 8.411235 7.952462 6.736687 1.094570 3.985204 6.568781 3.451704 2.171641 7.901960 5.386111 9.832736 6.415009 4.834933 3.087143 6.522197 9.483151 7.797640 0.000000 2.802794 8.821530 7.125382 2.772293 6.507119 5.238740 4.164226 7.019743 7.590582 3.489529 4.475808 5.292089 2.185671 7.648597 6.585995 7.435748 3.985894 1.095267 7.240906 2.207716 3.486224 8.177646 6.489904 10.015867 8.009273 6.469932 5.536861 4.544472 8.634658 8.219332 5.080415 0.000000 5.264027 10.376530 10.174849 2.566007 8.068968 7.174630 5.704877 7.898565 9.448575 3.439027 4.809982 7.878497 3.869934 10.000453 9.275988 8.541670 2.185186 3.450383 8.166065 2.164260 1.093645 9.308688 6.866884 11.782771 8.600624 6.899598 5.285232 7.449765 11.084549 9.595185 2.523264 4.364003 0.000000 6.874795 4.798239 7.965129 10.545227 4.900288 5.780854 6.235762 4.149197 5.156493 7.541886 6.684418 6.678373 7.615340 6.155772 6.829217 2.626081 8.511227 8.587603 2.187638 9.421195 9.392401 1.103859 3.513906 5.614891 4.588509 4.683165 6.716649 7.476327 6.656259 2.320123 8.746927 8.852854 10.233382 0.000000 7.174959 6.011300 9.232243 10.150360 5.716164 6.481617 6.559748 4.628251 6.312046 7.342878 6.674805 7.586192 7.604624 7.448194 8.000293 3.246480 8.056767 8.492158 2.181982 9.085791 8.893678 1.108707 2.824581 7.014883 5.063735 4.786161 6.636313 8.286934 8.086874 3.462225 8.167218 8.889193 9.597206 1.791128 0.000000 6.221312 5.921463 8.247158 9.285691 5.303586 5.793545 5.893351 4.623727 5.897489 6.836298 6.294684 6.694571 6.770268 6.799005 7.134886 3.237787 7.694162 7.531024 2.180276 8.291449 8.370527 1.108716 2.831557 6.920429 5.358094 4.825559 6.537605 7.279243 7.466230 3.445020 8.040462 7.743431 9.168402 1.791397 1.777432 0.000000 4.097858 5.440688 7.604399 6.947474 3.782943 3.973590 3.361468 2.782381 5.073278 3.583781 2.996295 5.317021 4.183299 6.187393 6.267042 2.748316 4.281618 5.243058 2.202153 5.702441 5.298602 3.523935 1.101625 6.874876 3.568984 2.035677 3.013755 5.780123 7.172289 3.836271 4.395909 5.933763 6.065650 4.370998 3.858896 3.829310 0.000000 4.602447 6.265501 8.113429 7.022788 4.764649 4.857337 4.329769 3.975076 5.893301 4.559410 4.312384 5.990808 4.715903 6.868967 6.885831 3.299194 5.207591 5.458780 2.169140 5.978547 5.873455 2.787334 1.108255 7.591667 4.869305 3.562147 4.621664 6.365858 7.797397 4.181321 5.527322 5.921975 6.614739 3.809292 3.127600 2.609073 1.781105 0.000000 5.764780 6.285084 9.043595 8.100638 5.142521 5.582422 5.122053 3.903159 6.236485 5.216952 4.764049 6.899005 5.791579 7.441747 7.707270 3.267344 5.665393 6.677738 2.174292 6.997091 6.548205 2.847250 1.108690 7.617590 4.462600 3.421389 4.664238 7.425163 8.326256 4.165478 5.641341 7.319027 7.153353 3.849339 2.667146 3.231143 1.790183 1.776649 0.000000 4.796688 5.675286 0.989131 9.107851 4.731243 3.946443 4.885622 6.247771 4.404183 6.808767 6.149115 2.529808 6.065046 3.234263 1.984196 6.883507 8.144658 6.794550 7.733385 8.117704 8.712423 8.604168 8.225958 5.999662 6.790371 6.660271 6.720937 2.381892 3.546177 6.879029 8.861976 6.534018 9.773918 8.490424 9.663256 8.582530 7.789600 8.253794 9.303399 0.000000 7.544114 2.132305 4.828039 12.434508 4.101865 5.109125 6.484422 4.761174 2.778752 8.609461 7.226532 5.145313 8.731728 2.838205 4.184793 5.226101 9.878831 10.022063 6.563835 11.100830 11.041799 7.251348 7.704004 1.107235 4.334756 5.743004 6.981190 6.172573 2.352908 4.602395 10.059473 10.274186 12.029585 6.669019 8.018542 7.902323 7.512647 8.368538 8.408117 5.774851 0.000000 7.421727 2.132776 4.809036 12.336268 4.116464 5.135087 6.535053 4.726382 2.786699 8.741421 7.442344 5.156994 8.685914 2.835454 4.179552 4.676496 10.067477 9.895066 5.871025 11.055820 11.136946 6.243985 7.190303 1.107297 4.580602 5.804862 7.367692 6.187648 2.337392 3.819013 10.360246 10.032049 12.159860 5.509393 7.081839 6.779080 7.231793 7.715797 7.932813 5.757372 1.808744 0.000000 8.104846 2.047327 6.166509 12.896851 4.437053 5.719286 6.981022 4.567027 3.333688 8.997446 7.600010 6.087140 9.221911 3.924018 5.329538 4.608836 10.206289 10.532332 5.850932 11.549667 11.409144 6.291010 7.152090 1.099971 4.024799 5.618709 7.270480 7.174626 3.646059 3.779026 10.309992 10.840377 12.362154 5.577598 6.914974 7.068519 7.170561 7.890091 7.698194 7.096541 1.805297 1.805521 0.000000 4.992135 11.005580 9.481044 0.989122 8.642830 7.435441 6.176261 8.933840 9.832702 4.718373 6.058316 7.617148 3.915141 9.988416 8.946039 9.340347 4.442122 2.535390 8.948967 1.989670 3.246857 9.841190 7.907473 12.270435 9.879568 8.203192 6.985459 6.861451 10.997381 10.229248 5.390176 2.415195 3.540832 10.660047 10.376711 9.361475 7.346746 7.269666 8.510211 8.845874 12.534171 12.349446 13.041301 0.000000 C20H20O4 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 0 304.2115999999998 AuxInfo=1/0/N:22,23,24,16,17,21,8,11,12,18,14,19,10,20,15,5,6,13,9,7,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44OOOOC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s2s5;;s7s10;s6;s1s10;s9;s3s12s14;s8;s10;s13;s16;s4s18;s17s20;s19;s19;s2;s8;s8;s11;s12;s14;s16;s17;s18;s21;s22;s22;s22;s23;s23;s23;s3;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3401321 0.1331776 0.1060599 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= 17020 NPrTT= 87300 LenC2= 14319 LenP2D= 44420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.62D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 266 266 266 267 267 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1073.20893733501 -1073.31727017937 -0.108332844361 -1073.53816005893 -0.220889879558 -1073.55995348178 -0.021793422848 -1073.59893367879 -0.038980197011 -1073.60158470786 -0.002651029076 -1073.60175721332 -0.000172505458 -1073.60178943615 -0.000032222830 -1073.60179320688 -0.000003770725 -1073.60181916195 -0.000025955072 -1073.60181963205 -0.000000470103 -1073.60181961102 0.000000021027 -1073.60181991632 -0.000000305296 -1073.60181993053 -0.000000014206 -1073.60181993137 -0.000000000846 -1073.60181993147 -0.000000000101 -1073.60181993148 -0.000000000007 -1073.60181993 17 1.068356360611e+03 -6.391299644159e+03 2.305632149539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189572. IVT= 258222 IEndB= 258222 NGot= 2818572288 MDV= 2044476597 LenX= 2044476597 LenY= 2044397756 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944380. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 9.70D+02 2.27D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.23D+02 2.31D+00. 132 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 8.77D-01 7.58D-02. 132 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 6.12D-04 2.17D-03. 87 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.01D-07 2.32D-05. 16 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.15D-11 2.30D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 3.68D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 634 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.216 -21.418 222.852 -6.343 -26.770 167.000 685.729 -61.908 401.547 -13.873 -99.801 331.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3800.200S 2017-08-31T15:16:07.000+02:00 -18.82267 -18.79687 -18.79416 -18.79177 -9.97572 -9.96822 -9.96653 -9.96553 -9.96541 -9.95247 -9.92714 -9.91790 -9.91680 -9.91615 -9.91328 -9.90973 -9.90730 -9.90360 -9.90177 -9.89585 -9.89103 -9.87844 -9.87734 -9.87691 -1.00967 -0.97403 -0.97045 -0.96848 -0.78701 -0.78139 -0.73357 -0.72577 -0.70393 -0.69825 -0.68338 -0.65804 -0.64750 -0.62742 -0.61119 -0.59537 -0.57398 -0.55617 -0.54898 -0.53813 -0.52567 -0.50078 -0.47471 -0.46466 -0.45999 -0.44776 -0.43676 -0.43260 -0.42775 -0.41416 -0.40776 -0.39912 -0.39651 -0.39505 -0.38916 -0.38111 -0.37359 -0.36982 -0.36015 -0.35230 -0.35013 -0.34719 -0.34403 -0.33571 -0.32728 -0.31973 -0.31519 -0.31423 -0.31103 -0.30530 -0.30241 -0.29536 -0.28893 -0.28470 -0.28065 -0.27206 -0.24442 -0.21685 -0.21287 -0.19221 -0.18426 -0.17814 -0.06825 -0.03575 -0.02201 -0.01657 0.00768 0.02117 0.02778 0.03337 0.04030 0.06607 0.08221 0.08913 0.09507 0.09666 0.10566 0.11132 0.11437 0.12068 0.12319 0.13457 0.14133 0.14246 0.15100 0.15289 0.15895 0.16011 0.16504 0.16814 0.17092 0.17154 0.18278 0.18506 0.18933 0.19529 0.20019 0.20538 0.21659 0.21854 0.22017 0.22471 0.23245 0.23702 0.23891 0.25013 0.25376 0.25528 0.26059 0.27295 0.27719 0.28041 0.28840 0.29027 0.29911 0.30103 0.30876 0.31979 0.32122 0.32731 0.33069 0.33503 0.34200 0.34341 0.34990 0.35322 0.35668 0.36146 0.36531 0.37168 0.37569 0.37981 0.38388 0.38609 0.39011 0.39398 0.40076 0.40308 0.41058 0.41247 0.41763 0.42650 0.42790 0.43180 0.43533 0.44512 0.45293 0.45831 0.47230 0.48567 0.49049 0.49750 0.51464 0.51640 0.52400 0.53473 0.54407 0.55353 0.55988 0.57021 0.58028 0.58463 0.60079 0.60329 0.61719 0.62890 0.63682 0.65042 0.66847 0.67517 0.68148 0.69559 0.70074 0.71091 0.71776 0.72750 0.73643 0.74766 0.75165 0.76632 0.78887 0.80189 0.83986 0.84904 0.85326 0.87065 0.87330 0.87600 0.90305 0.91006 0.91718 0.94778 0.95513 0.95548 0.98078 0.98582 0.99497 1.00033 1.01569 1.02181 1.04387 1.04743 1.05104 1.06276 1.06492 1.08472 1.09316 1.09722 1.11259 1.12189 1.13550 1.14258 1.14715 1.18319 1.18703 1.19685 1.22035 1.22866 1.24871 1.29604 1.30710 1.32160 1.33827 1.36599 1.40233 1.41622 1.45491 1.48876 1.70581 1.71469 1.78852 1.81861 22.26400 22.39041 22.44357 22.50901 22.51288 22.51603 22.56966 22.57015 22.60957 22.62369 22.65374 22.66586 22.68757 22.68860 22.70575 22.73087 22.74360 22.77314 22.78107 22.81077 41.50944 41.51565 41.54861 41.57174 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 O O O O 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 H -0.291556 -0.280329 -0.441704 -0.434813 0.179504 0.275464 0.239562 -0.603196 0.230957 0.288941 -0.501891 -0.586490 0.206460 -0.534120 0.325333 -0.299253 -0.400128 -0.540651 0.380576 0.308162 -0.361303 -0.789560 -0.802048 -0.536568 0.229587 0.214009 0.278463 0.252460 0.264193 0.245534 0.248815 0.246778 0.250911 0.227900 0.212086 0.215568 0.243591 0.218424 0.215461 0.357085 0.224319 0.223449 0.244218 0.355803 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C C C C C C C C C C C -0.291556 -0.280329 -0.084619 -0.079011 0.179504 0.275464 0.239562 -0.159601 0.230957 0.288941 -0.223428 -0.334030 0.206460 -0.269927 0.325333 -0.053719 -0.151313 -0.293873 0.380576 0.308162 -0.110392 -0.134006 -0.124572 0.155418 0.00000 3.22953473e-01 -3.30002173e-01 2.72604245e-01 3.80216456e+02 -2.14180515e+01 2.22852335e+02 -6.34287155e+00 -2.67702113e+01 1.67000133e+02 -7.8557 -3.2174 -0.0010 -0.0001 0.0005 3.7411 15.3051 18.9696 40.7948 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5395 18.7961 40.7859 43.7462 58.7113 62.8917 92.0758 119.8665 131.6800 141.5031 176.9610 192.6919 196.2320 198.5219 213.8731 235.1591 254.0210 268.9903 273.1644 287.1621 331.1285 337.4350 344.5783 357.5539 362.8116 368.2808 398.4416 412.8549 430.7381 438.2295 459.7271 485.8539 511.0891 516.7219 531.4665 561.5997 605.2975 607.3225 612.5352 614.8476 668.9550 729.4670 732.0310 738.5627 763.5665 778.4424 782.3104 807.8051 819.7228 830.2284 832.5717 845.3469 851.3918 867.7127 881.7219 922.8258 938.3011 945.9223 946.6262 948.2329 997.2586 1008.1845 1010.8296 1081.3153 1085.4732 1100.1390 1106.7278 1111.6978 1116.9224 1134.6994 1151.0704 1152.6805 1159.3862 1180.3779 1181.2974 1195.6090 1223.2728 1230.4833 1244.9089 1281.9406 1293.6692 1298.6939 1316.4448 1352.1903 1386.6486 1392.2715 1397.9494 1412.2414 1429.5892 1442.7714 1446.9378 1453.6814 1457.1252 1466.6963 1468.8221 1471.2799 1471.3546 1476.9398 1478.2022 1482.6648 1579.4602 1602.2624 1605.3688 1607.8004 1635.3599 1692.1374 2954.9010 2961.4836 2962.4835 2994.8917 3025.5740 3029.5997 3050.4683 3078.0527 3094.9344 3103.4843 3124.0564 3126.8127 3144.2013 3147.7721 3149.2111 3178.0587 3183.9237 3226.2245 3585.1671 3585.7656 3.6374 3.9768 3.6312 4.2003 5.6297 3.6865 4.6807 1.3341 2.4478 4.2212 1.5429 2.2363 4.6051 2.0568 4.6007 5.1175 3.9581 1.8665 2.6302 5.4692 2.2402 1.7491 1.8305 1.2166 3.4730 3.7532 3.9529 3.4897 2.7953 2.7284 4.5143 6.5572 3.4505 4.1106 6.2320 4.7552 4.5123 4.9659 3.5611 3.7915 4.8854 3.2923 3.3415 7.3803 4.6866 4.6272 2.5047 1.3262 1.6624 1.4751 2.6958 1.8136 1.8118 1.7820 5.6700 2.2221 4.4059 4.3664 1.4164 1.3367 1.2629 2.8001 3.2873 1.6882 2.6317 2.1484 2.5097 1.2681 1.6972 1.7578 1.2807 1.3927 1.3627 1.9314 2.0736 1.5796 2.1143 2.3189 1.4456 2.0485 2.5650 2.0524 3.3541 1.4512 1.3075 5.1800 1.2703 2.0929 3.5383 2.2721 2.1609 1.0732 1.0960 1.0502 1.0580 1.0487 1.4853 1.1842 2.7762 1.9507 8.2533 7.2406 7.0300 6.5763 7.8293 6.3772 1.0373 1.0330 1.0386 1.0696 1.0970 1.0963 1.1040 1.0982 1.0953 1.0887 1.0998 1.0891 1.0917 1.0926 1.0898 1.0961 1.0915 1.0979 1.0661 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