Gaussian 09 GINC-KIMIK2031 CBGUSER 000040200 EM64L-G09RevD.01 7-May-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 384.2085999999997 0 1 AuxInfo=1/0/N:29,13,22,25,27,17,23,28,10,26,20,14,24,16,11,18,12,21,15,19,7,9,8,6,2,5,1,4,3/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,26.1,28.1/rA:45OOOO1O1OO1OO1CC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s10;s12;s1s11s12;s2s11;s14s16;;s4s12s18;s18;s5s14s20;s3s13;s7s10;s6s18;s20;s8s25;s24s26;s3s9;s28;s10;s13;s13;s17;s22;s22;s23;s25;s27;s1;s2;s6;s8;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31182.inp" -scrdir="/scratch/" chk=000040200.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 000040200 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 5 6 6 7 8 8 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 18 18 18 20 20 22 22 23 24 25 25 26 27 28 29 29 29 15 39 16 40 22 28 19 21 24 41 23 26 42 28 11 13 23 30 15 16 14 15 19 22 31 32 17 21 17 33 19 20 24 21 25 34 35 36 27 26 37 27 38 29 43 44 45 1.3652 0.9681 1.363 0.9725 1.4218 1.3675 1.2242 1.2248 1.3636 0.9687 1.2271 1.3614 0.9727 1.2236 1.4961 1.5476 1.5285 1.0977 1.3951 1.3935 1.3965 1.4 1.4771 1.5254 1.0938 1.0982 1.3999 1.4772 1.3952 1.0872 1.4772 1.3964 1.4001 1.4771 1.4 1.0953 1.0956 1.104 1.3952 1.3951 1.0873 1.3935 1.0875 1.4986 1.0921 1.0934 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 22 24 26 11 11 11 13 13 23 10 10 15 14 14 15 10 10 10 22 22 31 12 12 17 1 1 11 2 2 11 14 14 16 19 19 20 4 4 12 18 18 21 5 5 14 3 3 3 13 13 34 7 7 10 6 6 18 20 20 26 8 8 25 24 24 26 3 3 9 28 28 28 43 43 44 1 2 3 6 8 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 39 40 28 41 42 13 23 30 23 30 30 15 16 16 15 19 19 22 31 32 31 32 32 17 21 21 11 12 12 11 17 17 16 33 33 20 24 24 12 18 18 21 25 25 14 20 20 13 34 35 34 35 35 10 36 36 18 27 27 26 37 37 25 27 27 26 38 38 9 29 29 43 44 45 44 45 45 111.129 109.1404 115.7998 110.8325 108.9578 114.3539 112.8996 111.0974 108.3097 105.8544 103.5481 120.2234 119.6751 120.1015 119.9078 120.4912 119.601 112.8584 112.1955 109.0115 109.2444 107.6158 105.5567 119.9239 120.4682 119.6079 117.802 122.2124 119.9857 120.7988 119.1003 120.1008 119.9804 120.5289 119.4907 120.485 119.6028 119.9122 120.5973 120.3704 119.0322 120.4771 119.9187 119.6043 120.4396 120.5142 119.0462 108.7238 113.6776 107.6537 109.5382 110.1086 107.092 124.2963 119.6143 115.8129 123.0301 116.9905 119.9794 119.984 120.6004 119.4156 119.9968 119.9012 120.102 120.1038 120.0701 119.8261 126.0525 109.8882 124.0593 109.7148 110.1117 109.3017 110.5104 109.1945 107.9729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 39 39 40 40 28 28 28 22 22 41 41 42 42 13 13 23 23 30 30 11 11 11 23 23 23 30 30 30 11 11 13 13 30 30 10 10 16 16 10 10 15 15 15 15 19 19 14 14 19 19 14 14 15 15 10 10 10 31 31 31 32 32 32 12 12 21 21 12 12 17 17 2 2 11 11 20 20 24 24 19 19 24 24 19 19 20 20 18 18 25 25 18 18 21 21 6 6 18 18 20 20 37 37 8 8 25 25 3 3 3 9 9 9 1 1 2 2 3 3 3 3 3 6 6 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 15 15 16 16 22 22 22 28 28 24 24 26 26 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 19 19 19 19 22 22 22 22 22 22 22 22 22 17 17 17 17 21 21 21 21 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 21 21 21 21 25 25 25 25 27 27 27 27 26 26 26 26 27 27 27 27 29 29 29 29 29 29 11 12 11 17 13 34 35 9 29 18 27 25 27 15 16 15 16 15 16 22 31 32 22 31 32 22 31 32 7 36 7 36 7 36 1 12 1 12 2 17 2 17 17 21 17 21 1 11 1 11 4 18 4 18 3 34 35 3 34 35 3 34 35 16 33 16 33 5 20 5 20 14 33 14 33 4 12 4 12 21 25 21 25 6 27 6 27 5 14 5 14 26 37 26 37 26 38 26 38 8 27 8 27 24 38 24 38 43 44 45 43 44 45 175.8726 -4.0699 -179.9418 0.1503 120.0038 -2.2866 -120.733 -0.0048 179.9747 0.2897 -179.7422 -0.0295 -179.9855 -60.1232 119.8867 64.3168 -115.6733 -179.8631 0.1469 -63.3112 60.6278 177.1756 169.8413 -66.2196 50.3281 59.3241 -176.7368 -60.1891 29.26 -156.8239 156.9436 -29.1403 -90.9865 82.9295 0.0643 -179.9919 -179.9457 -0.0019 0.0793 179.9862 -179.9108 -0.0038 -0.0175 179.9894 179.9882 -0.0049 179.9539 0.0126 -0.0518 -179.993 179.8837 -0.0296 -0.1106 179.976 60.8798 -174.3546 -56.8363 -64.669 60.0965 177.6149 -178.8041 -54.0385 63.4798 0.0118 -179.9886 -179.9951 0.0045 -179.9399 0.0362 0.0671 -179.9569 179.9074 -0.0921 -0.0011 179.9993 -179.8805 0.033 0.1347 -179.9517 -0.0017 -179.9966 179.9829 -0.012 -0.0263 -179.9935 179.9889 0.0217 179.9432 -0.0328 -0.0619 179.9622 0.0058 -179.993 -179.9891 0.012 -179.9945 0.0168 -0.0254 179.9859 -179.9653 -0.0094 0.0336 179.9894 179.9751 -0.0362 0.0192 -179.9921 75.6197 -46.2225 -164.6743 -104.4003 133.7575 15.3057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 247 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 111342 LenC2= 17775 LenP2D= 55328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.16D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00312 0.00410 0.00437 0.00795 0.00933 0.01071 0.01493 0.01518 0.01623 0.01651 0.01774 0.01832 0.01915 0.01939 0.02071 0.02118 0.02121 0.02124 0.02131 0.02139 0.02159 0.02161 0.02164 0.02167 0.02169 0.02170 0.02201 0.02278 0.03102 0.03844 0.04125 0.04165 0.04536 0.04679 0.05177 0.05476 0.05598 0.06680 0.07187 0.07509 0.07931 0.08601 0.11649 0.11876 0.12426 0.13817 0.14182 0.15749 0.15965 0.15999 0.16000 0.16012 0.16053 0.16271 0.16462 0.17470 0.18307 0.18611 0.19801 0.20494 0.21043 0.22072 0.22561 0.22827 0.23541 0.23575 0.23807 0.24370 0.24874 0.24999 0.25000 0.25001 0.25002 0.25006 0.25025 0.25305 0.25430 0.26516 0.27695 0.28437 0.29672 0.30006 0.30172 0.31846 0.32197 0.32719 0.33160 0.33641 0.33880 0.33938 0.33987 0.34226 0.34251 0.34444 0.34488 0.34596 0.34727 0.35067 0.35112 0.35130 0.35686 0.37953 0.39483 0.40736 0.41604 0.42547 0.44863 0.44938 0.45705 0.46012 0.46048 0.46474 0.46852 0.47489 0.48236 0.51799 0.52145 0.52331 0.52760 0.52853 0.52987 0.55993 0.69566 0.78292 0.80341 0.88498 0.91740 0.93659 RFO step: Lambda=-1.00278497D-06. 1 2 0.00109205 0.00000071 0.00000041 0.00000018 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.59379 1.96302 2.64185 1.86869 2.82227 2.65345 2.50937 2.40596 2.58951 1.95264 2.35866 2.63553 1.87054 2.36386 2.86270 2.94153 2.91414 2.10137 2.68579 2.66920 2.70246 2.71244 2.74352 2.89944 2.08426 2.09850 2.65108 2.82547 2.68311 2.07223 2.74076 2.70435 2.72289 2.83306 2.65155 2.08714 2.08400 2.12056 2.67134 2.69039 2.07219 2.65906 2.06327 2.85884 2.08868 2.08332 2.07758 1.87351 1.94422 2.02784 1.87599 1.94569 2.00041 1.94680 1.87410 1.93061 1.87789 1.82297 2.10421 2.12750 2.05126 2.08084 2.10518 2.09708 1.99766 1.92508 1.88708 1.91994 1.86387 1.86421 2.09230 2.10593 2.08496 2.05967 2.10680 2.11671 2.03190 2.11572 2.13556 2.08967 2.06483 2.12867 2.10687 2.09838 2.07794 2.09082 2.09324 2.09912 2.10244 2.10315 2.07760 2.11910 2.11730 2.04678 1.94923 1.89084 1.81023 1.92362 1.95699 1.92933 2.18651 2.11070 1.98456 2.11460 2.07053 2.09805 2.08393 2.06729 2.13196 2.12765 2.03533 2.12020 2.08310 2.09479 2.10530 2.14905 1.92407 2.21004 1.91358 1.93053 1.91519 1.87436 1.90474 1.92487 -3.11842 0.02691 3.14150 -0.00221 1.53421 -0.58758 -2.63799 0.04267 -3.09195 -0.00227 3.13929 0.00632 -3.13529 -1.16679 1.99784 1.04408 -2.07447 3.03145 -0.08711 -1.24325 0.93276 2.96531 2.82076 -1.28642 0.74613 0.83958 3.01559 -1.23505 0.47954 -2.71898 2.72798 -0.47054 -1.53942 1.54525 0.02219 -3.12317 -3.14146 -0.00363 -0.01649 3.12724 -3.13572 0.00801 0.00011 3.13853 -3.12763 0.01080 3.13743 -0.00030 -0.01796 3.12750 3.13633 -0.00477 0.00873 -3.13237 1.15995 -3.02051 -0.86329 -1.01877 1.08395 -3.04201 -3.03557 -0.93285 1.22438 0.00406 3.14084 -3.13440 0.00238 3.12639 -0.01122 -0.01835 3.12722 3.13546 -0.00113 -0.00837 3.13822 3.14150 -0.00059 -0.00181 3.13929 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0.00006 -0.00010 0.00004 0.00009 0.00010 -0.00019 0.00005 -0.00024 0.00004 0.00002 0.00011 0.00001 -0.00003 0.00016 -0.00011 -0.00007 0.00013 -0.00006 0.00002 0.00009 -0.00011 0.00009 -0.00010 0.00001 -0.00003 0.00006 -0.00003 0.00006 -0.00003 -0.00002 0.00000 0.00000 -0.00012 0.00014 0.00005 -0.00006 0.00015 0.00022 0.00010 -0.00003 -0.00139 -0.00128 -0.00121 0.00065 -0.00013 -0.00028 -0.00042 0.00003 0.00002 0.00019 0.00028 0.00032 0.00040 0.00022 0.00031 0.00027 0.00036 0.00018 0.00021 0.00030 0.00013 0.00017 0.00026 0.00008 -0.00034 -0.00005 -0.00028 0.00001 -0.00021 0.00008 -0.00004 -0.00012 -0.00013 -0.00020 -0.00002 0.00011 0.00006 0.00019 0.00017 0.00036 0.00009 0.00027 -0.00005 0.00003 0.00003 0.00011 0.00009 0.00106 0.00001 0.00098 0.00072 0.00047 0.00058 0.00059 0.00033 0.00044 0.00077 0.00052 0.00062 -0.00018 -0.00002 -0.00037 -0.00021 0.00184 -0.00161 0.00203 -0.00142 0.00014 -0.00003 0.00000 -0.00017 -0.00001 -0.00099 -0.00011 -0.00108 -0.00042 -0.00013 -0.00032 -0.00004 -0.00007 0.00007 -0.00016 -0.00002 -0.00177 0.00168 -0.00205 0.00140 0.00006 -0.00009 0.00034 0.00018 0.00020 0.00012 0.00006 -0.00001 -0.00003 -0.00002 0.00013 0.00014 -0.00003 0.00005 -0.00004 0.00004 0.00043 0.00025 0.00041 -0.00038 -0.00055 -0.00039 2.59371 1.96323 2.64170 1.86873 2.82229 2.65340 2.50939 2.40594 2.58945 1.95270 2.35874 2.63544 1.87057 2.36391 2.86277 2.94167 2.91420 2.10141 2.68594 2.66921 2.70260 2.71273 2.74374 2.89955 2.08435 2.09852 2.65105 2.82561 2.68328 2.07228 2.74068 2.70436 2.72290 2.83311 2.65153 2.08720 2.08405 2.12065 2.67147 2.69060 2.07224 2.65907 2.06330 2.85897 2.08867 2.08336 2.07768 1.87386 1.94435 2.02796 1.87603 1.94577 2.00040 1.94677 1.87401 1.93072 1.87792 1.82294 2.10415 2.12744 2.05137 2.08080 2.10502 2.09728 1.99766 1.92517 1.88707 1.91995 1.86394 1.86402 2.09234 2.10612 2.08473 2.05937 2.10720 2.11661 2.03183 2.11585 2.13550 2.08972 2.06490 2.12856 2.10697 2.09812 2.07809 2.09120 2.09288 2.09910 2.10250 2.10305 2.07763 2.11919 2.11741 2.04659 1.94928 1.89060 1.81026 1.92364 1.95710 1.92934 2.18648 2.11086 1.98445 2.11454 2.07066 2.09799 2.08396 2.06738 2.13185 2.12774 2.03523 2.12021 2.08307 2.09485 2.10527 2.14911 1.92404 2.21002 1.91358 1.93053 1.91506 1.87450 1.90479 1.92481 -3.11827 0.02714 -3.14159 -0.00223 1.53282 -0.58886 -2.63920 0.04331 -3.09207 -0.00255 3.13887 0.00635 -3.13527 -1.16659 1.99812 1.04440 -2.07407 3.03168 -0.08679 -1.24298 0.93312 2.96549 2.82097 -1.28611 0.74626 0.83975 3.01585 -1.23496 0.47920 -2.71903 2.72770 -0.47053 -1.53963 1.54533 0.02215 -3.12329 -3.14159 -0.00383 -0.01652 3.12734 -3.13566 0.00820 0.00028 3.13889 -3.12754 0.01107 3.13738 -0.00027 -0.01793 3.12761 3.13642 -0.00370 0.00873 -3.13139 1.16068 -3.02004 -0.86271 -1.01818 1.08428 -3.04157 -3.03480 -0.93233 1.22500 0.00388 3.14082 -3.13477 0.00217 3.12824 -0.01283 -0.01632 3.12580 3.13560 -0.00117 -0.00837 3.13805 3.14149 -0.00157 -0.00192 3.13820 -0.00063 3.14083 -3.14043 0.00103 0.00108 -3.14034 3.14088 -0.00053 -3.13345 0.00762 0.00827 -3.13385 -0.00144 3.14149 3.14003 -0.00023 -3.14096 -0.00114 0.00046 3.14028 -3.14025 0.00137 -0.00005 3.14158 3.14074 0.00093 -0.00088 -3.14069 1.23702 -0.82700 -2.95440 -1.89810 2.32107 0.19367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000053 0.004808 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.105823e-06 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 2 3 3 4 5 6 6 7 8 8 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 18 18 18 20 20 22 22 23 24 25 25 26 27 28 29 29 29 15 39 16 40 22 28 19 21 24 41 23 26 42 28 11 13 23 30 15 16 14 15 19 22 31 32 17 21 17 33 19 20 24 21 25 34 35 36 27 26 37 27 38 29 43 44 45 1.3726 1.0388 1.398 0.9889 1.4935 1.4041 1.3279 1.2732 1.3703 1.0333 1.2481 1.3947 0.9898 1.2509 1.5149 1.5566 1.5421 1.112 1.4213 1.4125 1.4301 1.4354 1.4518 1.5343 1.1029 1.1105 1.4029 1.4952 1.4198 1.0966 1.4503 1.4311 1.4409 1.4992 1.4031 1.1045 1.1028 1.1221 1.4136 1.4237 1.0966 1.4071 1.0918 1.5128 1.1053 1.1024 1.0994 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 16 22 24 26 11 11 11 13 13 23 10 10 15 14 14 15 10 10 10 22 22 31 12 12 17 1 1 11 2 2 11 14 14 16 19 19 20 4 4 12 18 18 21 5 5 14 3 3 3 13 13 34 7 7 10 6 6 18 20 20 26 8 8 25 24 24 26 3 3 9 28 28 28 43 43 44 1 2 3 6 8 10 10 10 10 10 10 11 11 11 12 12 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120.0224 120.6247 123.1314 110.2413 126.6259 109.6403 110.6113 109.7321 107.3928 109.1337 110.2867 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 39 39 40 40 28 28 28 22 22 41 41 42 42 13 13 23 23 30 30 11 11 11 23 23 23 30 30 30 11 11 13 13 30 30 10 10 16 16 10 10 15 15 15 15 19 19 14 14 19 19 14 14 15 15 10 10 10 31 31 31 32 32 32 12 12 21 21 12 12 17 17 2 2 11 11 20 20 24 24 19 19 24 24 19 19 20 20 18 18 25 25 18 18 21 21 6 6 18 18 20 20 37 37 8 8 25 25 3 3 3 9 9 1 1 2 2 3 3 3 3 3 6 6 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 15 15 16 16 22 22 22 28 28 24 24 26 26 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 19 19 19 19 22 22 22 22 22 22 22 22 22 17 17 17 17 21 21 21 21 17 17 17 17 19 19 19 19 20 20 20 20 24 24 24 24 21 21 21 21 25 25 25 25 27 27 27 27 26 26 26 26 27 27 27 27 29 29 29 29 29 11 12 11 17 13 34 35 9 29 18 27 25 27 15 16 15 16 15 16 22 31 32 22 31 32 22 31 32 7 36 7 36 7 36 1 12 1 12 2 17 2 17 17 21 17 21 1 11 1 11 4 18 4 18 3 34 35 3 34 35 3 34 35 16 33 16 33 5 20 5 20 14 33 14 33 4 12 4 12 21 25 21 25 6 27 6 27 5 14 5 14 26 37 26 37 26 38 26 38 8 27 8 27 24 38 24 38 43 44 45 43 44 -178.6723 1.5421 -180.0054 -0.1264 87.9036 -33.6657 -151.1455 2.4448 -177.1555 -0.1299 179.8678 0.362 -179.6391 -66.852 114.4678 59.8216 -118.8585 173.6894 -4.9908 -71.2328 53.4433 169.8999 161.6176 -73.7063 42.7503 48.1043 172.7804 -70.763 27.4758 -155.786 156.3018 -26.96 -88.2021 88.5361 1.2713 -178.9444 -179.9923 -0.208 -0.945 179.1774 -179.6635 0.4589 0.0061 179.8246 -179.1998 0.6188 179.7614 -0.017 -1.0289 179.1926 179.6984 -0.2731 0.4999 -179.4716 66.4604 -173.0626 -49.4627 -58.3714 62.1056 -174.2945 -173.9252 -53.4482 70.1516 0.2328 179.9569 -179.588 0.1361 179.1291 -0.643 -1.0515 179.1763 179.6488 -0.0649 -0.4794 179.8069 179.995 -0.0336 -0.1035 179.8679 -0.0126 179.9639 -179.9152 0.0613 0.0654 -179.9322 179.9686 -0.0291 -179.4321 0.3403 0.5911 -179.6365 -0.0858 179.9995 179.891 -0.0236 -179.9751 -0.0721 0.0226 179.9256 -179.9212 0.0799 -0.0099 179.9913 179.953 0.0506 -0.0481 -179.9505 70.8516 -47.3979 -169.2979 -108.7313 133.0192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 384.2085999999997 AuxInfo=1/0/N:29,13,22,25,27,17,23,28,10,26,20,14,24,16,11,18,12,21,15,19,7,9,8,6,2,5,1,4,3/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,26.1,28.1/rA:45OOOO1O1OO1OO1CC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s10;s12;s1s11s12;s2s11;s14s16;;s4s12s18;s18;s5s14s20;s3s13;s7s10;s6s18;s20;s8s25;s24s26;s3s9;s28;s10;s13;s13;s17;s22;s22;s23;s25;s27;s1;s2;s6;s8;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.760453 0.000000 3.606047 3.675885 0.000000 2.545108 6.341889 5.166642 0.000000 5.997392 5.028615 6.041668 5.343946 0.000000 5.101891 8.507344 7.355986 2.559790 6.004007 0.000000 3.329716 4.117676 5.252516 5.349596 7.048407 7.719854 0.000000 8.490325 9.737897 9.580756 6.333165 5.043800 4.736615 10.456251 0.000000 4.862570 5.963346 2.310129 5.972734 7.611339 7.809170 7.140189 10.323945 0.000000 2.786299 2.835021 2.941060 5.145915 6.466532 7.668591 2.440495 10.260066 4.918398 0.000000 2.363657 2.396796 2.755027 4.190425 4.998633 6.585077 2.888135 8.814095 4.888255 1.496124 0.000000 2.421058 4.156662 3.876887 2.349709 3.602563 4.351954 4.391294 6.486915 5.435314 3.793134 2.420515 0.000000 2.952728 3.966981 2.395983 5.353459 7.341299 7.866106 3.640190 10.814468 3.805718 1.547639 2.557974 4.437492 0.000000 3.683884 3.658103 4.195156 3.603253 2.348535 5.161742 4.979151 6.183873 5.946925 4.289691 2.793579 1.396454 5.127638 0.000000 1.365193 3.666612 3.164406 2.796535 4.767890 5.227582 3.322389 7.864708 4.878147 2.507227 1.395140 1.400031 3.129551 2.420701 0.000000 3.644218 1.363030 3.186431 5.000583 4.187989 7.144931 3.720227 8.593911 5.450182 2.498888 1.393470 2.793732 3.623674 2.420391 2.416240 0.000000 4.157334 2.377811 3.892456 4.769126 2.794057 6.537105 4.696692 7.360098 5.953213 3.783576 2.416244 2.420826 4.795625 1.399948 2.792879 1.395153 0.000000 4.336021 6.484303 5.957927 2.347186 3.603054 2.429198 6.591208 4.155070 6.937209 6.309781 4.966439 2.545924 6.794733 2.903887 3.823722 5.158651 4.303637 0.000000 2.860298 5.633738 4.886036 1.224170 4.119779 2.876569 5.328470 5.632225 5.974840 4.993309 3.768958 1.477087 5.419829 2.495016 2.486935 4.270777 3.777686 1.477204 0.000000 5.148887 6.176723 6.169898 3.601530 2.349284 3.688286 6.996686 3.663695 7.345054 6.620312 5.158669 2.903786 7.264401 2.546130 4.303620 4.966521 3.823822 1.396403 2.494997 0.000000 4.915753 4.864645 5.403886 4.119146 1.224801 4.923668 6.309862 4.874051 6.911854 5.766851 4.270762 2.494850 6.562246 1.477223 3.777579 3.769055 2.487070 2.494802 2.894979 1.477093 0.000000 3.894016 3.948704 1.421772 5.937478 7.233895 8.298811 4.950357 10.857650 2.721972 2.560511 3.116799 4.809219 1.525419 5.253419 3.763662 3.764928 4.806782 7.062664 5.839027 7.372457 6.585156 0.000000 2.995612 3.885225 4.379293 5.377826 7.284735 7.887517 1.227138 10.792720 6.158959 1.528511 2.520800 4.420412 2.493560 5.084848 3.125113 3.557842 4.732938 6.786729 5.421826 7.237180 6.518581 3.868264 0.000000 5.209526 7.862920 7.070303 2.792430 4.768712 1.363572 7.631155 3.658089 7.751708 7.480031 6.219519 3.823808 7.842925 4.303820 4.973028 6.524923 5.703667 1.400130 2.487145 2.420797 3.777619 8.149821 7.846624 0.000000 6.523668 7.350822 7.424984 4.766667 2.795320 4.155123 8.321709 2.387149 8.469943 7.998712 6.524837 4.303623 8.643875 3.823899 5.703554 6.219490 4.973011 2.420794 3.777749 1.400035 2.486986 8.681172 8.614013 2.792904 0.000000 7.129105 8.586167 8.338861 4.997137 4.189149 3.635801 9.161954 1.361359 9.144409 8.945152 7.517217 5.158615 9.484383 4.966558 6.524797 7.386948 6.219432 2.793711 4.270874 2.420428 3.768905 9.581059 9.465961 2.416275 1.395058 0.000000 6.567444 8.809638 8.183698 4.186370 4.999641 2.352143 8.856886 2.384608 8.820963 8.718398 7.386979 4.966465 9.130498 5.158776 6.219468 7.517273 6.524849 2.420541 3.769128 2.793622 4.270675 9.345378 9.126990 1.395159 2.416167 1.393458 0.000000 4.200461 4.925958 1.367478 5.273810 6.423612 7.180036 6.417558 9.422548 1.223601 4.201577 3.906857 4.391784 3.415382 4.775796 3.937984 4.333055 4.748369 6.013410 5.081795 6.299449 5.755452 2.363008 5.546907 6.961560 7.450357 8.229989 8.013727 0.000000 4.559457 5.169734 2.347370 4.935099 5.416827 6.459993 6.998454 8.156884 2.407693 4.993104 4.250254 3.992689 4.558738 4.153185 4.043679 4.400886 4.354740 5.132884 4.520201 5.258796 4.810802 3.669151 6.329167 6.055744 6.268156 7.039680 6.946422 1.498616 0.000000 3.869828 2.351570 3.282890 6.155899 6.768036 8.642489 2.887899 10.924699 5.343598 1.097705 2.150733 4.570965 2.127997 4.792525 3.420172 2.587866 3.981120 7.116810 5.885927 7.261239 6.240876 2.744142 2.080244 8.355827 8.600627 9.645263 9.537321 4.631135 5.457567 0.000000 2.318392 4.734378 2.678845 4.642248 7.422434 7.120790 3.849235 10.423763 3.645542 2.206934 2.859085 4.195867 1.093799 5.135797 2.913036 4.114251 5.101836 6.338372 4.916377 6.996246 6.508209 2.150155 2.811554 7.250555 8.373461 9.078127 8.582535 3.368188 4.442464 3.063808 0.000000 3.779612 4.618195 3.329024 6.258149 8.373467 8.784123 3.863436 11.877187 4.441647 2.169932 3.482107 5.466345 1.098215 6.162545 4.114041 4.494955 5.754927 7.823447 6.417624 8.324930 7.614054 2.132356 2.636492 8.838165 9.711232 10.540140 10.149649 4.270900 5.535322 2.442588 1.745505 0.000000 5.244318 2.604784 4.618850 5.729745 2.504511 7.284650 5.524051 7.454489 6.645638 4.647715 3.397588 3.409568 5.682714 2.165238 3.880063 2.149873 1.087228 4.934074 4.657738 4.172429 2.704530 5.544294 5.610192 6.316802 5.101795 6.444224 6.960617 5.430102 4.920262 4.648230 6.085290 6.599714 0.000000 4.498084 5.025982 2.114697 6.458189 8.134372 8.744394 5.781616 11.503886 2.290111 3.499121 4.131373 5.628249 2.155038 6.170684 4.598780 4.842971 5.826569 7.725774 6.498951 8.129573 7.450404 1.095319 4.633484 8.709712 9.416138 10.233561 9.916601 2.467765 3.948350 3.708481 2.478246 2.416346 6.563517 0.000000 4.716937 3.566581 2.041213 6.800225 7.433015 9.167938 5.171704 11.423795 3.468612 2.784492 3.443429 5.395901 2.162496 5.610529 4.390861 3.770229 4.899498 7.740131 6.575157 7.891413 6.937887 1.095598 4.120480 8.912245 9.173690 10.176550 10.060042 3.072155 4.259312 2.516024 3.060599 2.486992 5.475415 1.762229 0.000000 3.585022 4.771839 4.859461 6.042729 8.350155 8.558257 2.015864 11.737486 6.368253 2.241612 3.481534 5.356815 2.612065 6.113971 4.004590 4.559551 5.780178 7.666943 6.250072 8.213942 7.554600 4.067971 1.104027 8.649106 9.600951 10.396395 9.970856 5.950781 6.914856 2.646136 2.873182 2.309629 6.656773 4.624676 4.328719 0.000000 7.273950 7.443900 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0.20616 0.50756 0.20254 0.46740 0.13070 0.48891 0.13758 0.46972 0.12618 0.49097 0.14243 0.50884 0.24269 0.50806 0.24963 0.50790 0.24343 0.7677 -0.5030 -4.0430 4.1459 -151.0521 -186.9011 -163.1633 -1.1942 5.7036 8.5492 15.9867 -19.8623 3.8755 -1.1942 5.7036 8.5492 46.9691 -50.9518 -30.9194 -69.9639 -59.6742 -66.3192 8.0743 0.9045 -32.3171 34.8708 -9509.7181 -2796.8817 -2126.0631 138.4352 566.2155 -180.3500 109.7379 -44.7709 60.1991 -2357.4145 -1891.9880 -757.5138 100.6623 -80.1456 5.8769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.2085999999997 AuxInfo=1/0/N:29,13,22,25,27,17,23,28,10,26,20,14,24,16,11,18,12,21,15,19,7,9,8,6,2,5,1,4,3/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,26.1,28.1/rA:45OOOO1O1OO1OO1CC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s10;s12;s1s11s12;s2s11;s14s16;;s4s12s18;s18;s5s14s20;s3s13;s7s10;s6s18;s20;s8s25;s24s26;s3s9;s28;s10;s13;s13;s17;s22;s22;s23;s25;s27;s1;s2;s6;s8;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.783872 0.000000 4.150230 3.598078 0.000000 2.518601 6.417322 5.805808 0.000000 6.114630 5.164727 6.409398 5.533279 0.000000 5.056578 8.549425 7.969276 2.538567 6.122666 0.000000 3.222931 4.232846 5.531967 5.200255 7.168156 7.532286 0.000000 8.539025 9.917212 10.160299 6.423635 5.170959 4.778066 10.440406 0.000000 4.507030 5.837941 2.335891 5.783933 7.765120 7.721795 6.728314 10.512997 0.000000 2.837784 2.835238 3.133512 5.200234 6.625241 7.694966 2.481774 10.404922 4.593209 0.000000 2.395043 2.388875 3.054023 4.255227 5.138216 6.612558 2.902426 8.949627 4.629829 1.514876 0.000000 2.440601 4.217072 4.407496 2.405612 3.702406 4.332630 4.356416 6.541892 5.304467 3.876965 2.489697 0.000000 3.116927 3.897276 2.505561 5.502508 7.498075 7.994802 3.712327 11.009888 3.397729 1.556591 2.584992 4.570916 0.000000 3.732342 3.727328 4.610915 3.707362 2.416822 5.189822 5.009683 6.266894 5.920741 4.386410 2.871658 1.430078 5.240770 0.000000 1.372573 3.681771 3.659007 2.834068 4.887702 5.222368 3.258171 7.951803 4.617262 2.550359 1.421257 1.435362 3.235297 2.471778 0.000000 3.669380 1.398008 3.349127 5.057094 4.271005 7.151842 3.807753 8.703090 5.318803 2.559530 1.412481 2.819450 3.648573 2.441233 2.422964 0.000000 4.202458 2.455237 4.142669 4.857338 2.852027 6.561745 4.782384 7.464146 5.924675 3.874948 2.481495 2.451973 4.865685 1.402890 2.829970 1.419841 0.000000 4.316752 6.537033 6.512307 2.406014 3.703961 2.448894 6.481259 4.222291 6.902446 6.359900 5.006256 2.516764 6.915159 2.911356 3.827705 5.163742 4.314185 0.000000 2.866686 5.668545 5.470261 1.327899 4.205385 2.881180 5.225106 5.672426 5.860712 5.051614 3.811243 1.451808 5.562731 2.503546 2.502311 4.271114 3.782540 1.450349 0.000000 5.178898 6.264407 6.676739 3.709106 2.419201 3.737307 6.966581 3.729743 7.404450 6.713558 5.236214 2.913229 7.403670 2.556821 4.348513 4.997701 3.843385 1.431081 2.504349 0.000000 4.982133 4.958564 5.831647 4.260135 1.273180 4.992065 6.349681 4.965571 6.983381 5.881451 4.366740 2.541940 6.696867 1.495175 3.849271 3.808417 2.503363 2.543789 2.932237 1.499193 0.000000 4.234066 3.846078 1.493479 6.346581 7.538406 8.709991 5.033801 11.313255 2.762910 2.598979 3.252366 5.147489 1.534316 5.536281 4.049103 3.855618 4.984214 7.435040 6.220832 7.737429 6.901912 0.000000 2.961071 3.937692 4.611515 5.319598 7.421573 7.801509 1.248150 10.850129 5.740191 1.542096 2.527556 4.440867 2.547823 5.144917 3.106704 3.626367 4.816126 6.753270 5.399172 7.266020 6.593321 3.916489 0.000000 5.210155 7.952691 7.688592 2.839946 4.893568 1.370309 7.517954 3.683791 7.752320 7.558024 6.292561 3.833829 8.004148 4.352207 5.009047 6.569010 5.754993 1.440891 2.506765 2.475305 3.856041 8.583135 7.824505 0.000000 6.552955 7.455925 7.920606 4.866432 2.845353 4.213667 8.295476 2.463899 8.587703 8.098326 6.609067 4.316357 8.786579 3.839533 5.751644 6.261399 5.001689 2.460724 3.788005 1.403137 2.501689 9.054507 8.647134 2.843523 0.000000 7.145088 8.699393 8.887448 5.069555 4.268183 3.676766 9.100923 1.394661 9.259666 9.041647 7.602683 5.169406 9.638769 4.997358 6.569550 7.437775 6.264232 2.828421 4.278750 2.440702 3.809903 9.991657 9.478990 2.434816 1.423692 0.000000 6.587603 8.925847 8.797072 4.253028 5.116292 2.394269 8.771655 2.383995 8.897590 8.818779 7.480797 4.991457 9.306686 5.214398 6.274142 7.579915 6.588645 2.474713 3.798995 2.847364 4.346457 9.794590 9.129869 1.413612 2.469619 1.407112 0.000000 4.285522 4.844986 1.404144 5.523225 6.679115 7.472917 6.362561 9.817011 1.250902 4.129495 3.894844 4.573734 3.266707 4.954100 4.024084 4.330118 4.841954 6.286193 5.323526 6.587397 6.000386 2.460272 5.465030 7.291904 7.763689 8.573791 8.376905 0.000000 4.823736 5.137092 2.393773 5.435387 5.777529 7.008322 7.109755 8.742794 2.472124 5.043774 4.370832 4.364150 4.520995 4.479458 4.303168 4.472522 4.531090 5.644027 4.991098 5.747178 5.209787 3.781699 6.398666 6.631106 6.769012 7.589837 7.539753 1.512834 0.000000 3.919079 2.289634 3.367201 6.199170 6.863500 8.650236 2.929610 11.035142 5.166942 1.111997 2.130173 4.617523 2.169331 4.835895 3.436413 2.598870 4.016673 7.132730 5.911570 7.308899 6.299508 2.736350 2.114311 8.406224 8.654994 9.703861 9.606496 4.597222 5.488419 0.000000 2.468358 4.601451 2.749544 4.734846 7.460169 7.189440 3.951594 10.502105 2.944975 2.197875 2.806356 4.228437 1.102943 5.135452 2.937623 4.040016 5.057358 6.365552 4.983324 7.026088 6.527423 2.174497 2.911495 7.327666 8.402114 9.124402 8.665202 3.037634 4.254908 3.089740 0.000000 3.841298 4.625912 3.432747 6.304417 8.543641 8.817243 3.880270 12.028623 4.061194 2.175183 3.505491 5.557153 1.110479 6.269416 4.164661 4.563901 5.854827 7.885472 6.493600 8.432107 7.741871 2.138162 2.633961 8.924640 9.824689 10.648051 10.259417 4.155333 5.512891 2.551369 1.777111 0.000000 5.298988 2.737889 4.795657 5.817917 2.500937 7.301725 5.655907 7.540977 6.692952 4.764452 3.479434 3.436392 5.761107 2.151633 3.926462 2.206103 1.096577 4.932686 4.652959 4.165606 2.679403 5.703194 5.729875 6.354160 5.102649 6.467448 7.005901 5.531864 5.061796 4.714108 6.042686 6.728012 0.000000 4.853357 4.934233 2.118539 6.896194 8.444220 9.203937 5.870466 11.989848 2.398243 3.543041 4.260715 5.970876 2.178325 6.455175 4.882865 4.931600 6.000118 8.126117 6.907271 8.514794 7.776314 1.104465 4.690072 9.180709 9.813289 10.675958 10.404334 2.557811 4.023590 3.733038 2.530283 2.427994 6.718232 0.000000 4.996364 3.444913 2.056171 7.154916 7.714469 9.528852 5.210872 11.856795 3.736078 2.810574 3.552881 5.691581 2.201127 5.864117 4.627330 3.853796 5.063733 8.069125 6.902116 8.222099 7.225736 1.102803 4.134731 9.301642 9.517940 10.556328 10.471420 3.277050 4.421970 2.488367 3.104797 2.567405 5.631703 1.814062 0.000000 3.555513 4.822443 5.034564 5.975891 8.496787 8.468143 2.063269 11.795587 5.878466 2.242492 3.490261 5.385024 2.639735 6.183139 3.994944 4.633022 5.871004 7.638843 6.236638 8.251030 7.639182 4.061070 1.122150 8.627304 9.641379 10.413174 9.974338 5.818424 6.932727 2.704598 2.985291 2.260622 6.786110 4.622136 4.305042 0.000000 7.290549 7.527546 8.256814 5.824431 2.491075 5.310161 8.808657 2.756226 9.114981 8.536094 7.023274 4.931339 9.288655 4.158484 6.346961 6.461954 5.100426 3.443826 4.656104 2.153384 2.675702 9.443838 9.165850 3.939950 1.096556 2.211547 3.471138 8.190944 7.117305 8.974029 9.008638 10.344375 4.962973 10.242943 9.804385 10.202317 0.000000 7.357268 9.975671 9.713009 4.909767 6.184920 2.629172 9.602762 2.606309 9.638257 9.730815 8.441971 5.962663 10.158969 6.279319 7.181022 8.616788 7.662428 3.465139 4.679835 3.939177 5.438227 10.684350 9.973008 2.175976 3.459031 2.176538 1.091833 9.209673 8.386761 10.562345 9.452372 11.079885 8.096670 11.241141 11.408818 10.767380 4.377055 0.000000 1.038784 5.606247 4.876868 1.572998 6.090093 4.081981 3.983617 7.866241 4.939855 3.867216 3.250611 2.427616 4.087284 3.850510 1.952723 4.375594 4.627811 3.687892 2.280815 4.761106 4.868339 5.120373 3.905182 4.379720 6.068605 6.485023 5.785026 4.778127 5.105577 4.935374 3.313960 4.799187 5.701869 5.663123 5.939048 4.463439 6.913136 6.479255 0.000000 5.606489 0.988869 4.216193 7.007964 4.870920 8.975063 5.067121 9.858689 6.499585 3.821986 3.236670 4.685262 4.843417 3.905598 4.404618 1.985183 2.511942 6.808901 6.119721 6.328775 4.913413 4.636019 4.882415 8.247271 7.400982 8.720091 9.099161 5.415490 5.493376 3.245626 5.528065 5.581231 2.370370 5.692802 4.155755 5.784673 7.327843 10.174044 6.356009 0.000000 4.091487 7.888441 7.217683 1.603083 6.106154 1.033293 6.654657 5.601291 6.956664 6.803130 5.818746 3.714538 7.060782 4.782547 4.403401 6.502067 6.086871 2.438891 2.304645 3.861348 4.886077 7.851362 6.866977 1.948420 4.641636 4.383146 3.243047 6.762526 6.470764 7.796080 6.233328 7.844927 6.933055 8.332975 8.691578 7.488013 5.715790 3.630799 3.090660 8.399374 0.000000 8.974699 9.868906 10.309762 7.022051 4.887182 5.607823 10.723865 0.989845 10.826069 10.624056 9.134314 6.823235 11.287372 6.341408 8.255976 8.735418 7.420794 4.699084 6.132448 3.917894 4.930576 11.508717 11.138421 4.414001 2.525985 1.983902 3.232434 10.040686 8.903921 11.169832 10.860444 12.328925 7.352827 12.224933 11.975961 12.127213 2.396322 3.580669 8.386669 9.711974 6.360407 0.000000 4.193748 4.814403 2.745378 4.525973 4.839841 6.054564 6.580947 7.748732 3.111714 4.777396 3.831199 3.366075 4.540155 3.482389 3.544923 3.909509 3.753701 4.557296 3.953455 4.656020 4.168692 4.119939 6.033826 5.597070 5.719952 6.556264 6.514759 2.152756 1.105283 5.316555 4.203053 5.610304 4.355359 4.566582 4.769585 6.693992 6.115859 7.399456 4.370150 5.162185 5.547637 7.927449 0.000000 5.600308 4.936509 2.580007 6.279065 5.661205 7.807757 7.548550 9.040942 3.239405 5.393473 4.704998 4.882892 4.994917 4.685600 4.883670 4.494776 4.487353 6.206399 5.666183 6.067253 5.328714 4.032795 6.848957 7.281375 7.007104 7.954581 8.085641 2.162934 1.102446 5.632408 4.946875 5.973990 4.797959 4.342424 4.419761 7.432201 7.190142 8.982110 5.962563 5.123274 7.325464 9.083873 1.779190 0.000000 5.438312 6.233830 3.331941 5.745977 6.422504 7.048311 7.986295 8.805319 2.637878 5.979684 5.338224 5.058200 5.314892 5.270532 5.090908 5.523297 5.496484 5.960876 5.426008 6.150159 5.832088 4.595198 7.265451 6.757171 7.055702 7.720204 7.596500 2.149523 1.099407 6.494353 4.900136 6.246271 6.014021 4.628796 5.314172 7.731886 7.451187 8.348117 5.568827 6.581850 6.578914 9.015723 1.796369 1.806807 0.000000 0.2776935 0.0985650 0.0978492 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= 310 311 311 311 311 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 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= 21321 NPrTT= 111342 LenC2= 17654 LenP2D= 54553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.25D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 309 309 309 309 310 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1446.46205762579 -1446.52851859534 -0.066460969545 -1444.39167998249 2.136838612844 -1446.75084980602 -2.359169823522 -1446.70441323887 0.046436567143 -1446.89042986147 -0.186016622594 -1446.98845871563 -0.098028854162 -1446.99062258282 -0.002163867190 -1446.99132002816 -0.000697445338 -1446.99147171861 -0.000151690449 -1446.99148696938 -0.000015250773 -1446.99149364891 -0.000006679529 -1446.99150627338 -0.000012624475 -1446.99152153658 -0.000015263193 -1446.99153782168 -0.000016285107 -1446.99154172460 -0.000003902915 -1446.99154096529 0.000000759307 -1446.99154239147 -0.000001426183 -1446.99154462413 -0.000002232654 -1446.99154851514 -0.000003891010 -1446.99166977488 -0.000121259746 -1446.99168849750 -0.000018722617 -1446.99168844489 0.000000052609 -1446.99168850926 -0.000000064373 -1446.99168851117 -0.000000001910 -1446.99168851206 -0.000000000887 -1446.99168851201 0.000000000051 -1446.99168851206 -0.000000000045 -1446.99168851 28 1.442662078308e+03 -9.068590229821e+03 3.338146030035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 939524096 MDV= 939311187 LenX= 939311187 LenY= 939207062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.02028494e-01 -1.97903232e-01 -1.59063444e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 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 0.037084476 -0.008660917 -0.005076185 0.026840497 -0.002117219 0.002823460 -0.009447573 -0.001732728 -0.010909918 0.022280715 0.045107988 0.098113644 -0.014404266 -0.027761747 -0.064097032 -0.034216867 0.007611311 0.003779782 -0.020709257 -0.027385822 0.009524995 -0.022219719 0.007276934 0.007564685 0.026861523 0.029450216 0.014592386 0.009604430 0.011139274 0.016139494 0.026106482 -0.006690284 0.002203301 -0.023165727 0.011927651 0.015885662 0.003791113 0.004241288 -0.001858996 0.002220236 -0.005667110 -0.012182614 0.002583326 -0.000910469 0.002879402 -0.019744785 0.004338089 0.007530073 -0.012833719 0.000406734 -0.004024526 0.033062058 -0.001759283 0.007931680 -0.021758685 -0.041839913 -0.094445891 -0.010213127 -0.002704775 -0.009299593 0.010146430 0.016047048 0.038141960 0.034385589 -0.017954541 0.016212709 0.008100969 0.009179429 -0.009958043 -0.012217005 0.006381438 0.009663367 0.012123561 -0.006540596 -0.009901598 0.012114876 0.001961258 0.008545113 -0.017313893 0.005591760 0.005653584 -0.035478451 -0.002893223 -0.016711616 -0.001866638 0.005105222 -0.007313336 0.001054601 -0.004698457 -0.008897155 -0.006201927 -0.000037945 0.003040045 0.007382040 -0.002448551 0.001161952 -0.006803637 -0.001655182 -0.005486187 -0.003650263 0.008914785 -0.000616395 0.002164666 -0.004150769 -0.006570146 0.008784754 0.007578110 0.004776776 0.003992497 -0.003901712 -0.006808047 -0.001674653 0.001609446 0.002911020 -0.032083051 0.009959772 0.015377859 -0.000874563 -0.006895267 -0.014343996 0.034231107 -0.002745408 0.007013210 -0.006381044 -0.006014590 -0.014735017 -0.006548797 -0.004355227 0.002587575 -0.003411698 -0.007008288 -0.002102061 -0.001696600 0.004702271 0.001284619 0.098113644 0.019384163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1447.03353373191 -1447.03352252425 0.000011207656 -1447.03351821411 0.000004310142 -1447.03352000575 -0.000001791633 -1447.03352377788 -0.000003772131 -1447.03363178851 -0.000108010638 -1447.03364249870 -0.000010710182 -1447.03364177551 0.000000723191 -1447.03364256469 -0.000000789180 -1447.03364257136 -0.000000006672 -1447.03364257325 -0.000000001889 -1447.03364257343 -0.000000000187 -1447.03364257345 -0.000000000018 -1447.03364257353 -0.000000000074 -1447.03364257 14 1.440539159774e+03 -8.966421466926e+03 3.288525910748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 939524096 MDV= 939311187 LenX= 939311187 LenY= 939207062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826589 -18.824492 -18.808228 -18.798317 -18.797133 -18.796263 -18.776619 -18.773049 -18.764951 -10.034710 -10.019578 -10.014787 -10.007871 -10.005767 -10.003819 -10.002261 -9.996607 -9.962609 -9.955973 -9.954125 -9.947097 -9.946937 -9.945277 -9.939543 -9.939290 -9.935893 -9.931178 -9.918474 -9.912532 -1.009643 -1.006625 -1.005197 -1.002584 -0.987871 -0.969768 -0.966905 -0.959046 -0.933604 -0.825006 -0.809574 -0.769886 -0.743961 -0.717846 -0.717279 -0.704112 -0.694494 -0.660082 -0.639614 -0.629346 -0.614437 -0.590089 -0.576164 -0.564569 -0.541804 -0.537909 -0.528281 -0.505925 -0.503517 -0.491544 -0.485204 -0.469988 -0.463327 -0.453566 -0.448185 -0.434592 -0.431818 -0.424212 -0.423752 -0.417662 -0.412487 -0.406526 -0.400032 -0.396196 -0.395773 -0.388882 -0.383312 -0.381857 -0.379021 -0.375663 -0.370323 -0.365240 -0.362292 -0.358065 -0.355152 -0.345883 -0.341938 -0.338680 -0.335181 -0.332087 -0.328330 -0.319023 -0.303825 -0.302777 -0.300546 -0.294640 -0.262185 -0.253030 -0.243985 -0.233730 -0.232613 -0.230350 -0.229176 -0.220777 -0.211389 -0.154107 -0.098231 -0.080600 -0.065919 -0.051118 -0.047281 -0.007966 -0.000786 0.006344 0.009093 0.043400 0.059109 0.070664 0.076472 0.080439 0.083344 0.095748 0.097949 0.112096 0.113246 0.118565 0.123482 0.128051 0.133313 0.138152 0.140936 0.143585 0.151367 0.152274 0.157062 0.159283 0.164727 0.174690 0.179342 0.180772 0.184353 0.191199 0.197546 0.202550 0.205624 0.211034 0.215015 0.223551 0.226784 0.236477 0.241253 0.245813 0.247388 0.249258 0.252888 0.255218 0.260035 0.265489 0.269485 0.279176 0.281806 0.288427 0.296325 0.301114 0.306986 0.308804 0.313018 0.320343 0.330783 0.335394 0.338017 0.342491 0.345752 0.346858 0.352721 0.354659 0.360424 0.364476 0.374217 0.375520 0.379174 0.386679 0.388009 0.396460 0.399498 0.409598 0.413257 0.414735 0.428400 0.432113 0.440821 0.445940 0.450446 0.457023 0.463627 0.470103 0.474065 0.482150 0.487307 0.492397 0.501630 0.507212 0.509074 0.520458 0.526230 0.528408 0.540163 0.544770 0.557471 0.562399 0.570711 0.574683 0.583214 0.598739 0.606757 0.614136 0.634549 0.635813 0.647687 0.660539 0.667045 0.675897 0.683427 0.694348 0.695892 0.706266 0.725543 0.731303 0.740864 0.761968 0.776403 0.781788 0.795833 0.799491 0.807844 0.811394 0.818239 0.827987 0.839306 0.847357 0.859442 0.862530 0.879937 0.890977 0.897160 0.914696 0.918585 0.925081 0.936179 0.941593 0.955575 0.967304 0.988205 0.994080 1.006016 1.013850 1.015156 1.029563 1.033365 1.046608 1.060848 1.064511 1.092306 1.096765 1.105494 1.113853 1.135456 1.144584 1.150786 1.157337 1.177930 1.186058 1.194951 1.207116 1.217165 1.234292 1.245366 1.258188 1.282758 1.306528 1.311205 1.358264 1.358617 1.391051 1.445778 1.615398 1.638732 1.668477 1.682251 1.700441 1.706147 1.761472 1.772337 1.811352 22.219404 22.361128 22.420031 22.464784 22.480121 22.512886 22.528653 22.563254 22.594907 22.610484 22.613154 22.635712 22.649871 22.674871 22.690964 22.703407 22.719194 22.738793 22.769781 22.793563 41.479802 41.483359 41.507037 41.509397 41.517665 41.529699 41.532128 41.541982 41.554083 29.116479 29.116564 29.115959 29.115458 29.117980 29.115711 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0.15602 1.17470 0.81405 0.81481 0.21933 0.84710 0.77326 0.79988 0.07413 0.08239 0.10201 1.17417 0.81431 0.72683 0.71954 0.87750 0.95148 0.91674 0.15854 0.22135 0.18949 0.50251 0.21579 0.50776 0.19668 0.50973 0.28549 0.50620 0.20760 0.50880 0.24956 0.51453 0.26557 0.51007 0.32554 0.50594 0.20446 0.50441 0.20630 0.43345 0.15419 0.47975 0.14584 0.43754 0.14934 0.48094 0.14981 0.50289 0.24470 0.50373 0.24973 0.50502 0.24641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O 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 -0.406819 -0.426785 -0.253209 -0.467498 -0.188001 -0.391893 -0.168317 -0.411044 -0.242219 -0.225561 0.249925 0.088545 -0.467984 0.369436 0.066742 0.194941 -0.682427 0.075487 0.109001 0.362248 -0.321360 -0.318519 -0.098025 0.178426 -0.622572 0.372622 -0.513288 0.298360 -0.749939 0.281699 0.295562 0.204787 0.286198 0.241644 0.219904 0.164397 0.289604 0.289288 0.412358 0.374411 0.413113 0.369246 0.252416 0.246538 0.248566 0.00000 2.54366358e-01 -3.31244317e-01 -2.11258690e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6465 -0.8419 -5.3697 5.4736 -144.1821 -183.7883 -167.2532 -1.3283 4.2168 4.5576 20.8924 -18.7138 -2.1787 -1.3283 4.2168 4.5576 37.2307 -33.0755 -47.8574 -49.9306 -59.9030 -85.7748 16.2208 1.8376 -54.6773 24.1549 -9661.6193 -2600.9521 -2332.4556 23.1619 698.6692 -277.9591 34.7796 18.2417 62.0036 -2374.0414 -2008.4219 -769.4273 79.4127 -112.0216 -41.5852 0 -1447.0336426 4.847E-9 6.189E-5 15.5330212,-13.9132255,-1.6197957,-0.98759,3.1351211,3.3884638 C01 [X(C20H16O9)] 0.2543664 -0.3312443 -2.1125869 @ 0.000150064 -0.000064929 -0.000126638 -0.000036616 0.000044481 0.000078130 0.000025400 0.000065428 -0.000029722 -0.000177604 0.000033873 0.000002212 -0.000021257 -0.000131868 0.000029945 0.000066346 -0.000002953 -0.000025236 -0.000077866 -0.000055431 0.000010554 0.000039472 0.000019825 0.000050295 0.000031359 0.000013260 -0.000004525 0.000010861 -0.000015000 0.000017364 0.000042438 -0.000004461 -0.000040135 -0.000037429 -0.000060243 -0.000057060 -0.000013483 0.000018718 0.000004594 -0.000026488 -0.000099489 0.000054893 0.000053210 0.000044086 0.000149140 0.000127868 -0.000061753 -0.000038414 -0.000121021 0.000004986 0.000002335 -0.000013593 -0.000017474 -0.000000487 -0.000031256 0.000075206 -0.000004884 0.000022604 -0.000126260 0.000059732 0.000027015 0.000323563 -0.000255517 0.000013773 -0.000071093 -0.000007587 0.000043341 -0.000013739 -0.000019631 0.000059263 0.000029092 0.000058500 0.000104742 -0.000033529 -0.000023528 -0.000106908 0.000025318 0.000003206 -0.000061557 0.000000022 -0.000024362 -0.000008749 -0.000010493 0.000085912 -0.000031728 -0.000070100 -0.000042140 0.000003270 -0.000020204 -0.000013635 -0.000015197 0.000031757 0.000051775 -0.000009182 -0.000001857 0.000015604 0.000003975 -0.000010398 -0.000023276 -0.000011336 0.000041304 -0.000014772 0.000021352 -0.000010843 -0.000026762 0.000032520 0.000039049 0.000015340 -0.000011727 -0.000003357 -0.000024187 -0.000019660 0.000006179 0.000002726 -0.000045851 0.000040320 0.000128802 0.000001652 -0.000011311 -0.000030402 -0.000002227 -0.000017390 0.000039882 -0.000008342 -0.000005213 -0.000024579 0.000003447 0.000005138 0.000010458 0.000005980 0.000007783 -0.000020622 -0.000000876 0.000050001 0.000006700 384.2085999999997 AuxInfo=1/0/N:29,13,22,25,27,17,23,28,10,26,20,14,24,16,11,18,12,21,15,19,7,9,8,6,2,5,1,4,3/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,26.1,28.1/rA:45OOOO1O1OO1OO1CC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s10;s12;s1s11s12;s2s11;s14s16;;s4s12s18;s18;s5s14s20;s3s13;s7s10;s6s18;s20;s8s25;s24s26;s3s9;s28;s10;s13;s13;s17;s22;s22;s23;s25;s27;s1;s2;s6;s8;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000040200 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H16O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 384.2085999999997 0 1 AuxInfo=1/0/N:29,13,22,25,27,17,23,28,10,26,20,14,24,16,11,18,12,21,15,19,7,9,8,6,2,5,1,4,3/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,26.1,28.1/rA:45OOOO1O1OO1OO1CC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s10;s12;s1s11s12;s2s11;s14s16;;s4s12s18;s18;s5s14s20;s3s13;s7s10;s6s18;s20;s8s25;s24s26;s3s9;s28;s10;s13;s13;s17;s22;s22;s23;s25;s27;s1;s2;s6;s8;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32375.inp" -scrdir="/scratch/" chk=000040200-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000040200 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000307 0.000076 0.130633 0.025858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.044325e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2790.3227916914 322 760 322 104 104 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 0 384.2085999999997 AuxInfo=1/0/N:29,13,22,25,27,17,23,28,10,26,20,14,24,16,11,18,12,21,15,19,7,9,8,6,2,5,1,4,3/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,26.1,28.1/rA:45OOOO1O1OO1OO1CC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s10;s12;s1s11s12;s2s11;s14s16;;s4s12s18;s18;s5s14s20;s3s13;s7s10;s6s18;s20;s8s25;s24s26;s3s9;s28;s10;s13;s13;s17;s22;s22;s23;s25;s27;s1;s2;s6;s8;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.783871 0.000000 4.150230 3.598078 0.000000 2.518601 6.417321 5.805808 0.000000 6.114630 5.164727 6.409397 5.533279 0.000000 5.056579 8.549425 7.969276 2.538568 6.122666 0.000000 3.222930 4.232846 5.531967 5.200255 7.168155 7.532286 0.000000 8.539025 9.917212 10.160300 6.423635 5.170959 4.778065 10.440406 0.000000 4.507029 5.837941 2.335891 5.783933 7.765119 7.721795 6.728313 10.512998 0.000000 2.837784 2.835237 3.133512 5.200234 6.625241 7.694967 2.481774 10.404922 4.593209 0.000000 2.395042 2.388875 3.054023 4.255226 5.138215 6.612558 2.902425 8.949627 4.629829 1.514876 0.000000 2.440601 4.217071 4.407495 2.405612 3.702405 4.332631 4.356416 6.541892 5.304466 3.876965 2.489696 0.000000 3.116927 3.897276 2.505561 5.502508 7.498075 7.994803 3.712327 11.009889 3.397729 1.556592 2.584993 4.570916 0.000000 3.732343 3.727328 4.610915 3.707362 2.416822 5.189822 5.009683 6.266895 5.920741 4.386411 2.871658 1.430078 5.240770 0.000000 1.372573 3.681771 3.659007 2.834068 4.887702 5.222368 3.258172 7.951803 4.617261 2.550359 1.421257 1.435362 3.235297 2.471778 0.000000 3.669379 1.398008 3.349127 5.057094 4.271004 7.151842 3.807752 8.703090 5.318803 2.559530 1.412482 2.819449 3.648574 2.441233 2.422965 0.000000 4.202458 2.455237 4.142669 4.857338 2.852026 6.561746 4.782384 7.464146 5.924675 3.874948 2.481496 2.451973 4.865686 1.402890 2.829970 1.419841 0.000000 4.316752 6.537033 6.512307 2.406014 3.703961 2.448894 6.481258 4.222292 6.902445 6.359900 5.006256 2.516764 6.915159 2.911357 3.827705 5.163742 4.314185 0.000000 2.866686 5.668545 5.470262 1.327899 4.205385 2.881181 5.225105 5.672427 5.860712 5.051614 3.811243 1.451808 5.562732 2.503546 2.502311 4.271114 3.782540 1.450349 0.000000 5.178899 6.264407 6.676739 3.709106 2.419201 3.737307 6.966581 3.729744 7.404450 6.713559 5.236214 2.913229 7.403670 2.556821 4.348513 4.997701 3.843385 1.431082 2.504350 0.000000 4.982133 4.958564 5.831646 4.260134 1.273179 4.992066 6.349680 4.965571 6.983380 5.881451 4.366740 2.541940 6.696867 1.495175 3.849271 3.808417 2.503363 2.543789 2.932237 1.499193 0.000000 4.234065 3.846077 1.493478 6.346581 7.538406 8.709991 5.033801 11.313255 2.762911 2.598979 3.252366 5.147489 1.534316 5.536281 4.049103 3.855618 4.984214 7.435039 6.220832 7.737429 6.901912 0.000000 2.961071 3.937691 4.611515 5.319598 7.421572 7.801509 1.248150 10.850129 5.740190 1.542095 2.527555 4.440867 2.547824 5.144916 3.106703 3.626366 4.816125 6.753270 5.399172 7.266020 6.593320 3.916489 0.000000 5.210155 7.952691 7.688592 2.839945 4.893568 1.370308 7.517954 3.683792 7.752319 7.558023 6.292560 3.833829 8.004148 4.352207 5.009046 6.569010 5.754994 1.440892 2.506765 2.475306 3.856041 8.583135 7.824504 0.000000 6.552955 7.455925 7.920606 4.866432 2.845352 4.213667 8.295475 2.463900 8.587703 8.098326 6.609067 4.316357 8.786579 3.839532 5.751644 6.261399 5.001689 2.460724 3.788005 1.403137 2.501688 9.054507 8.647133 2.843524 0.000000 7.145088 8.699393 8.887447 5.069554 4.268183 3.676765 9.100923 1.394662 9.259666 9.041647 7.602682 5.169406 9.638769 4.997358 6.569549 7.437775 6.264231 2.828420 4.278750 2.440702 3.809903 9.991656 9.478989 2.434816 1.423692 0.000000 6.587603 8.925848 8.797073 4.253027 5.116292 2.394269 8.771655 2.383995 8.897590 8.818780 7.480797 4.991457 9.306687 5.214398 6.274143 7.579915 6.588645 2.474713 3.798996 2.847364 4.346457 9.794590 9.129868 1.413612 2.469619 1.407111 0.000000 4.285522 4.844985 1.404144 5.523225 6.679115 7.472917 6.362560 9.817012 1.250902 4.129495 3.894844 4.573734 3.266706 4.954100 4.024083 4.330118 4.841954 6.286193 5.323526 6.587397 6.000386 2.460271 5.465029 7.291904 7.763689 8.573791 8.376905 0.000000 4.823736 5.137092 2.393773 5.435387 5.777529 7.008322 7.109754 8.742794 2.472124 5.043774 4.370832 4.364149 4.520994 4.479458 4.303167 4.472521 4.531090 5.644026 4.991098 5.747177 5.209787 3.781698 6.398666 6.631106 6.769011 7.589836 7.539752 1.512835 0.000000 3.919079 2.289635 3.367201 6.199170 6.863500 8.650237 2.929610 11.035142 5.166942 1.111997 2.130174 4.617523 2.169331 4.835896 3.436414 2.598871 4.016674 7.132731 5.911570 7.308900 6.299508 2.736350 2.114310 8.406225 8.654994 9.703861 9.606497 4.597222 5.488419 0.000000 2.468357 4.601451 2.749545 4.734846 7.460168 7.189440 3.951594 10.502105 2.944975 2.197875 2.806356 4.228437 1.102943 5.135452 2.937623 4.040016 5.057358 6.365551 4.983324 7.026088 6.527423 2.174497 2.911495 7.327666 8.402113 9.124401 8.665202 3.037634 4.254908 3.089741 0.000000 3.841298 4.625912 3.432747 6.304417 8.543641 8.817243 3.880271 12.028623 4.061194 2.175183 3.505491 5.557152 1.110479 6.269416 4.164660 4.563901 5.854827 7.885472 6.493599 8.432107 7.741870 2.138162 2.633961 8.924639 9.824688 10.648051 10.259417 4.155332 5.512890 2.551369 1.777110 0.000000 5.298988 2.737889 4.795656 5.817917 2.500937 7.301725 5.655907 7.540978 6.692952 4.764452 3.479435 3.436392 5.761107 2.151633 3.926462 2.206103 1.096577 4.932686 4.652959 4.165606 2.679403 5.703194 5.729875 6.354160 5.102649 6.467448 7.005901 5.531864 5.061796 4.714109 6.042687 6.728012 0.000000 4.853357 4.934233 2.118539 6.896194 8.444221 9.203937 5.870466 11.989848 2.398244 3.543041 4.260715 5.970876 2.178324 6.455175 4.882865 4.931600 6.000118 8.126117 6.907272 8.514795 7.776314 1.104466 4.690072 9.180709 9.813289 10.675958 10.404335 2.557811 4.023590 3.733038 2.530284 2.427993 6.718232 0.000000 4.996364 3.444913 2.056170 7.154917 7.714469 9.528853 5.210873 11.856795 3.736078 2.810575 3.552881 5.691581 2.201127 5.864117 4.627330 3.853797 5.063733 8.069125 6.902117 8.222099 7.225736 1.102803 4.134731 9.301642 9.517940 10.556328 10.471421 3.277050 4.421970 2.488368 3.104798 2.567406 5.631704 1.814061 0.000000 3.555513 4.822442 5.034564 5.975891 8.496787 8.468143 2.063269 11.795587 5.878466 2.242492 3.490260 5.385024 2.639735 6.183138 3.994944 4.633021 5.871003 7.638843 6.236637 8.251030 7.639182 4.061070 1.122150 8.627303 9.641379 10.413173 9.974338 5.818423 6.932726 2.704597 2.985291 2.260622 6.786109 4.622136 4.305042 0.000000 7.290549 7.527546 8.256814 5.824431 2.491075 5.310161 8.808657 2.756227 9.114980 8.536094 7.023274 4.931339 9.288655 4.158484 6.346961 6.461954 5.100426 3.443826 4.656104 2.153383 2.675702 9.443838 9.165849 3.939950 1.096556 2.211547 3.471138 8.190944 7.117305 8.974030 9.008638 10.344375 4.962973 10.242943 9.804386 10.202317 0.000000 7.357268 9.975670 9.713009 4.909766 6.184920 2.629172 9.602761 2.606309 9.638256 9.730815 8.441970 5.962663 10.158969 6.279319 7.181022 8.616788 7.662428 3.465138 4.679835 3.939176 5.438227 10.684349 9.973007 2.175976 3.459031 2.176537 1.091833 9.209672 8.386760 10.562345 9.452371 11.079884 8.096670 11.241141 11.408818 10.767380 4.377055 0.000000 1.038784 5.606247 4.876868 1.572998 6.090093 4.081981 3.983617 7.866242 4.939854 3.867216 3.250611 2.427617 4.087285 3.850511 1.952724 4.375594 4.627812 3.687892 2.280816 4.761107 4.868340 5.120372 3.905182 4.379720 6.068605 6.485023 5.785026 4.778126 5.105577 4.935375 3.313960 4.799186 5.701870 5.663123 5.939048 4.463439 6.913136 6.479255 0.000000 5.606488 0.988870 4.216193 7.007964 4.870920 8.975063 5.067121 9.858689 6.499585 3.821985 3.236670 4.685261 4.843417 3.905597 4.404617 1.985183 2.511942 6.808901 6.119720 6.328774 4.913413 4.636019 4.882414 8.247270 7.400981 8.720090 9.099161 5.415490 5.493375 3.245626 5.528065 5.581231 2.370370 5.692802 4.155756 5.784672 7.327843 10.174043 6.356010 0.000000 4.091487 7.888441 7.217683 1.603082 6.106153 1.033294 6.654656 5.601290 6.956663 6.803130 5.818746 3.714538 7.060782 4.782547 4.403401 6.502066 6.086871 2.438890 2.304645 3.861348 4.886077 7.851361 6.866977 1.948419 4.641635 4.383145 3.243047 6.762526 6.470763 7.796081 6.233328 7.844926 6.933055 8.332976 8.691578 7.488013 5.715790 3.630798 3.090660 8.399374 0.000000 8.974700 9.868906 10.309763 7.022051 4.887183 5.607823 10.723865 0.989845 10.826069 10.624056 9.134314 6.823236 11.287373 6.341408 8.255976 8.735419 7.420794 4.699085 6.132448 3.917894 4.930576 11.508716 11.138420 4.414002 2.525985 1.983902 3.232434 10.040686 8.903921 11.169833 10.860444 12.328924 7.352827 12.224934 11.975961 12.127213 2.396322 3.580669 8.386670 9.711974 6.360407 0.000000 4.193748 4.814403 2.745378 4.525973 4.839840 6.054564 6.580947 7.748732 3.111715 4.777396 3.831199 3.366074 4.540155 3.482388 3.544923 3.909509 3.753700 4.557295 3.953455 4.656019 4.168691 4.119939 6.033826 5.597069 5.719951 6.556263 6.514758 2.152757 1.105283 5.316556 4.203054 5.610304 4.355358 4.566583 4.769585 6.693992 6.115858 7.399455 4.370150 5.162185 5.547636 7.927448 0.000000 5.600308 4.936508 2.580007 6.279065 5.661205 7.807757 7.548550 9.040942 3.239405 5.393473 4.704998 4.882891 4.994916 4.685600 4.883669 4.494776 4.487352 6.206398 5.666183 6.067253 5.328714 4.032795 6.848956 7.281375 7.007104 7.954581 8.085641 2.162935 1.102446 5.632408 4.946876 5.973990 4.797958 4.342425 4.419760 7.432201 7.190142 8.982110 5.962563 5.123273 7.325464 9.083873 1.779190 0.000000 5.438312 6.233830 3.331941 5.745976 6.422504 7.048311 7.986295 8.805320 2.637878 5.979685 5.338224 5.058199 5.314892 5.270532 5.090908 5.523297 5.496484 5.960875 5.426008 6.150159 5.832088 4.595198 7.265450 6.757171 7.055702 7.720204 7.596500 2.149523 1.099407 6.494353 4.900136 6.246271 6.014021 4.628797 5.314172 7.731886 7.451187 8.348116 5.568827 6.581850 6.578913 9.015723 1.796370 1.806808 0.000000 C20H16O9 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 0 384.2085999999997 AuxInfo=1/0/N:29,13,22,25,27,17,23,28,10,26,20,14,24,16,11,18,12,21,15,19,7,9,8,6,2,5,1,4,3/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1,26.1,28.1/rA:45OOOO1O1OO1OO1CC3C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;;s10;s12;s1s11s12;s2s11;s14s16;;s4s12s18;s18;s5s14s20;s3s13;s7s10;s6s18;s20;s8s25;s24s26;s3s9;s28;s10;s13;s13;s17;s22;s22;s23;s25;s27;s1;s2;s6;s8;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2776936 0.0985650 0.0978492 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= 21321 NPrTT= 111342 LenC2= 17654 LenP2D= 54553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.25D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 309 309 310 310 310 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1446.51729914578 -1446.57229003194 -0.054990886163 -1444.80978270195 1.762507329994 -1446.76300936853 -1.953226666586 -1446.80050291396 -0.037493545428 -1446.91567280449 -0.115169890530 -1446.98645637239 -0.070783567899 -1447.03155807336 -0.045101700973 -1447.03289241975 -0.001334346392 -1447.03354474817 -0.000652328419 -1447.03360354705 -0.000058798872 -1447.03360718407 -0.000003637022 -1447.03360883746 -0.000001653389 -1447.03362295616 -0.000014118701 -1447.03363492568 -0.000011969525 -1447.03362526569 0.000009659995 -1447.03363661569 -0.000011349998 -1447.03363700828 -0.000000392592 -1447.03363703210 -0.000000023824 -1447.03363703271 -0.000000000610 -1447.03363703285 -0.000000000138 -1447.03363703284 0.000000000013 -1447.03363703290 -0.000000000058 -1447.03363703 23 1.440539359363e+03 -8.966422022765e+03 3.288526234677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334084 IEndB= 334084 NGot= 939524096 MDV= 939310659 LenX= 939310659 LenY= 939206534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 1.93D+03 3.41D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 3.78D+02 2.88D+00. 135 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 2.11D+00 9.59D-02. 135 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.74D-03 2.69D-03. 120 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 4.38D-07 3.86D-05. 30 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 4.29D-11 3.77D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 1.28D-14 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 693 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 426.673 -3.958 264.894 -40.689 -11.048 155.259 888.727 -20.179 738.202 -101.696 -55.703 254.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9739.600S Sun May 7 10:38:26 2017 -18.82660 -18.82449 -18.80824 -18.79830 -18.79714 -18.79627 -18.77662 -18.77305 -18.76495 -10.03471 -10.01958 -10.01478 -10.00786 -10.00578 -10.00381 -10.00226 -9.99660 -9.96261 -9.95596 -9.95412 -9.94709 -9.94693 -9.94529 -9.93953 -9.93929 -9.93589 -9.93117 -9.91847 -9.91252 -1.00964 -1.00663 -1.00519 -1.00258 -0.98787 -0.96977 -0.96690 -0.95904 -0.93361 -0.82500 -0.80957 -0.76989 -0.74396 -0.71785 -0.71728 -0.70411 -0.69449 -0.66008 -0.63962 -0.62934 -0.61444 -0.59009 -0.57617 -0.56456 -0.54180 -0.53790 -0.52828 -0.50592 -0.50352 -0.49154 -0.48520 -0.46999 -0.46333 -0.45356 -0.44818 -0.43459 -0.43182 -0.42421 -0.42375 -0.41766 -0.41249 -0.40652 -0.40003 -0.39619 -0.39577 -0.38888 -0.38331 -0.38186 -0.37902 -0.37566 -0.37032 -0.36524 -0.36229 -0.35806 -0.35515 -0.34588 -0.34194 -0.33868 -0.33518 -0.33209 -0.32833 -0.31902 -0.30382 -0.30277 -0.30055 -0.29464 -0.26220 -0.25303 -0.24398 -0.23373 -0.23261 -0.23035 -0.22918 -0.22078 -0.21139 -0.15411 -0.09823 -0.08059 -0.06592 -0.05112 -0.04728 -0.00797 -0.00078 0.00634 0.00910 0.04340 0.05910 0.07067 0.07648 0.08045 0.08334 0.09575 0.09795 0.11209 0.11325 0.11855 0.12350 0.12806 0.13331 0.13816 0.14093 0.14359 0.15137 0.15228 0.15707 0.15929 0.16474 0.17469 0.17933 0.18077 0.18436 0.19120 0.19754 0.20257 0.20562 0.21104 0.21501 0.22355 0.22679 0.23649 0.24125 0.24583 0.24740 0.24926 0.25290 0.25524 0.26003 0.26548 0.26951 0.27920 0.28180 0.28841 0.29635 0.30112 0.30699 0.30877 0.31302 0.32036 0.33080 0.33538 0.33802 0.34249 0.34575 0.34685 0.35271 0.35467 0.36043 0.36448 0.37420 0.37550 0.37919 0.38668 0.38804 0.39647 0.39952 0.40962 0.41326 0.41475 0.42838 0.43211 0.44084 0.44595 0.45044 0.45703 0.46365 0.47011 0.47409 0.48212 0.48727 0.49240 0.50163 0.50723 0.50906 0.52047 0.52623 0.52842 0.54017 0.54478 0.55746 0.56241 0.57071 0.57470 0.58322 0.59875 0.60675 0.61415 0.63455 0.63582 0.64769 0.66055 0.66704 0.67593 0.68341 0.69435 0.69591 0.70626 0.72552 0.73128 0.74085 0.76199 0.77640 0.78179 0.79584 0.79945 0.80785 0.81138 0.81822 0.82798 0.83931 0.84734 0.85944 0.86251 0.87994 0.89099 0.89716 0.91469 0.91860 0.92508 0.93617 0.94157 0.95557 0.96731 0.98822 0.99409 1.00602 1.01385 1.01516 1.02955 1.03335 1.04661 1.06085 1.06452 1.09231 1.09676 1.10547 1.11385 1.13545 1.14458 1.15076 1.15733 1.17793 1.18607 1.19494 1.20709 1.21717 1.23429 1.24534 1.25822 1.28275 1.30652 1.31117 1.35828 1.35862 1.39103 1.44576 1.61540 1.63874 1.66847 1.68225 1.70046 1.70614 1.76148 1.77233 1.81134 22.21941 22.36113 22.42004 22.46479 22.48013 22.51289 22.52866 22.56326 22.59491 22.61050 22.61315 22.63572 22.64987 22.67487 22.69097 22.70341 22.71920 22.73879 22.76979 22.79357 41.47979 41.48336 41.50703 41.50939 41.51767 41.52970 41.53213 41.54198 41.55410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O 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 -0.406815 -0.426753 -0.253177 -0.467461 -0.188013 -0.391886 -0.168330 -0.411081 -0.242221 -0.225452 0.249895 0.088853 -0.468066 0.369517 0.067056 0.194669 -0.682509 0.075660 0.108749 0.362210 -0.321475 -0.318609 -0.098027 0.178371 -0.622718 0.372679 -0.513255 0.298320 -0.749820 0.281672 0.295599 0.204780 0.286237 0.241658 0.219938 0.164358 0.289610 0.289280 0.412366 0.374427 0.413114 0.369241 0.252394 0.246495 0.248520 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O O O C C C C C C C C C C C C C C C C C C C C 0.005551 -0.052325 -0.253177 -0.467461 -0.188013 0.021228 -0.168330 -0.041840 -0.242221 0.056221 0.249895 0.088853 0.032312 0.369517 0.067056 0.194669 -0.396271 0.075660 0.108749 0.362210 -0.321475 0.142987 0.066331 0.178371 -0.333108 0.372679 -0.223974 0.298320 -0.002412 0.00000 2.73630012e-01 2.10302189e+00 3.73440462e-01 4.26672796e+02 -3.95832038e+00 2.64893885e+02 -4.06888358e+01 -1.10481499e+01 1.55258657e+02 -25.8383 -6.7895 -0.0002 0.0004 0.0008 3.7327 4.6471 17.6342 22.4466 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 -25.4212 17.4385 22.1983 29.4044 42.2503 55.1161 62.5116 67.0262 80.9814 96.5706 115.6609 134.0545 145.8973 163.7335 180.1946 184.1311 203.6347 229.1819 230.2080 266.8805 269.2621 280.3193 312.2825 314.7224 338.4612 351.9609 361.1191 371.4248 391.5877 405.4089 418.2140 425.5084 436.1379 452.1944 468.1931 474.5086 484.7118 512.9279 527.7943 555.3245 568.9285 576.9472 599.0619 601.3065 605.6658 613.7639 618.9820 631.9638 684.0404 711.8256 718.9150 736.0183 748.0518 762.7299 773.2380 810.9473 865.1857 871.2107 876.0064 893.2216 911.2484 921.5289 926.2267 934.2683 956.7892 966.6375 988.9564 997.9340 1004.6150 1026.2392 1041.6515 1058.0153 1073.6014 1093.0330 1101.5474 1131.9615 1169.4662 1179.8888 1193.5044 1196.9015 1200.6122 1213.3668 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