Gaussian 09 GINC-KIMIK2063 CBGUSER 000079064 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 368.1645999999998 0 1 AuxInfo=1/0/N:27,23,22,25,26,17,24,19,18,20,21,15,13,12,14,16,11,8,7,9,10,6,3,2,4,5,1/CRV:7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:49OOOOOOO1O1O1O1O1CCCCCCC3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s4s12;s1s13;s1s5s14;s6s15;s2s7;s3s8;s4s9;s5s10;s18;s19;s6s11;s20;s21;s24;s12;s13;s14;s15;s16;s17;s17;s22;s22;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5993.inp" -scrdir="/scratch/" chk=000079064.chk nprocshared=4 mem=3GB #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 000079064 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 20 21 22 22 22 23 23 23 24 25 25 25 26 26 26 27 27 27 15 16 12 18 13 19 14 20 16 21 17 24 18 19 20 21 24 13 14 28 15 29 16 30 17 31 32 33 34 22 23 25 26 35 36 37 38 39 40 27 41 42 43 44 45 46 47 48 49 1.4308 1.4309 1.4272 1.3654 1.4227 1.3673 1.4262 1.3656 1.4241 1.3664 1.4157 1.3701 1.2236 1.2235 1.2235 1.2236 1.2236 1.5322 1.5314 1.0976 1.5322 1.0995 1.5346 1.0984 1.5259 1.0977 1.0975 1.0968 1.0959 1.4986 1.4988 1.4986 1.4987 1.0929 1.0937 1.0929 1.0929 1.0936 1.0928 1.4987 1.093 1.0938 1.0928 1.0928 1.0937 1.093 1.0929 1.0936 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 15 12 13 14 16 17 2 2 2 13 13 14 3 3 3 12 12 15 4 4 4 12 12 16 1 1 1 13 13 17 1 1 1 5 5 14 6 6 6 15 15 33 2 2 7 3 3 8 4 4 9 5 5 10 18 18 18 35 35 36 19 19 19 38 38 39 6 6 11 20 20 20 41 41 42 21 21 21 44 44 45 24 24 24 47 47 48 1 2 3 4 5 6 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 16 18 19 20 21 24 13 14 28 14 28 28 12 15 29 15 29 29 12 16 30 16 30 30 13 17 31 17 31 31 5 14 32 14 32 32 15 33 34 33 34 34 7 22 22 8 23 23 9 25 25 10 26 26 35 36 37 36 37 37 38 39 40 39 40 40 11 27 27 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 114.1466 115.6206 115.7789 115.6399 115.7161 116.0248 109.217 109.595 109.9719 110.2695 107.0787 110.6678 110.0976 110.1294 110.5262 110.7337 108.2948 106.9991 109.3195 108.0491 110.6979 112.0789 109.7571 106.9135 110.0291 107.3147 108.935 111.6608 111.0758 107.699 112.081 111.5257 106.5667 109.9416 108.2079 108.3391 108.5302 108.7035 109.5047 110.0099 110.6542 109.4047 126.2327 109.7125 124.0548 126.0829 109.8633 124.0538 126.2216 109.7244 124.0539 126.15 109.8044 124.0455 109.7892 109.3884 109.7857 108.6314 110.6393 108.5754 109.7911 109.3813 109.7747 108.5992 110.6553 108.6076 125.8358 110.114 124.0502 109.7874 109.3742 109.8208 108.584 110.6544 108.5876 109.8025 109.3868 109.7639 108.6466 110.6395 108.5704 109.7831 109.3961 109.7752 108.5943 110.6331 108.6281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 15 18 18 18 12 12 19 19 19 13 13 20 20 20 14 14 21 21 21 16 16 24 24 24 17 17 2 2 2 14 14 14 28 28 28 2 2 2 13 13 13 28 28 28 3 3 3 12 12 12 29 29 29 4 4 4 12 12 12 30 30 30 1 1 1 13 13 13 31 31 31 2 2 2 7 7 7 3 3 3 8 8 8 4 4 4 9 9 9 5 5 5 10 10 10 6 6 6 11 11 11 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 12 12 12 12 12 12 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 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 15 15 15 16 16 16 12 12 12 18 18 13 13 13 19 19 14 14 14 20 20 16 16 16 21 21 17 17 17 24 24 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 17 31 5 14 32 13 14 28 7 22 12 15 29 8 23 12 16 30 9 25 1 14 32 10 26 15 33 34 11 27 3 15 29 3 15 29 3 15 29 4 16 30 4 16 30 4 16 30 1 17 31 1 17 31 1 17 31 1 5 32 1 5 32 1 5 32 6 33 34 6 33 34 6 33 34 35 36 37 35 36 37 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 46 47 48 49 47 48 49 -60.5322 177.7883 61.4537 -66.363 57.3934 175.4415 148.1115 -90.9901 30.8796 0.0016 179.9678 -88.4675 149.1467 31.1308 0.0112 179.9765 -89.6324 148.1478 31.3902 -0.0043 179.9745 -56.827 178.5343 60.3899 0.0063 179.9708 -179.9976 60.3664 -59.108 0.0042 179.9858 -53.854 68.1745 -174.7994 -174.3403 -52.3119 64.7142 65.1908 -172.7807 -55.7546 169.2259 -71.0051 47.6333 -70.5149 49.2541 167.8925 47.7741 167.5431 -73.8185 179.1955 -61.7508 58.4893 57.1857 176.2394 -63.5205 -60.6349 58.4189 178.6589 69.5583 -165.4833 -47.42 -50.9507 74.0077 -167.929 -171.2569 -46.2985 71.7649 -59.818 58.9977 -179.9952 179.5299 -61.6545 59.3526 57.3288 176.1445 -62.8484 61.5698 -179.3149 -60.2701 -118.463 0.6523 119.6971 60.7958 179.8687 -61.058 -119.238 -0.1651 118.9081 -60.8937 -179.9413 60.9865 119.0857 0.0381 -119.0341 61.5579 -179.3012 -60.2766 -118.4766 0.6643 119.6888 60.6166 179.6876 -61.2048 -119.4013 -0.3303 118.7773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 294 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 49 49 49 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= 109444 LenC2= 18095 LenP2D= 54743. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.34D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00054 0.00096 0.00367 0.00498 0.00543 0.00677 0.00785 0.00793 0.00856 0.01104 0.01196 0.01499 0.01588 0.02089 0.02162 0.02168 0.02279 0.02765 0.03021 0.03248 0.03671 0.04178 0.04229 0.04319 0.04413 0.04512 0.04796 0.04951 0.05049 0.05433 0.05487 0.05539 0.05698 0.06376 0.06858 0.07138 0.07245 0.07300 0.07327 0.07350 0.07386 0.07436 0.07511 0.07552 0.07585 0.07651 0.07708 0.07855 0.08192 0.09334 0.10543 0.10685 0.11224 0.13506 0.14365 0.15905 0.15931 0.15984 0.15997 0.16002 0.16005 0.16014 0.16043 0.16053 0.16192 0.16323 0.16489 0.16597 0.16613 0.16645 0.16883 0.17841 0.18459 0.19482 0.19942 0.20957 0.21685 0.23571 0.24705 0.24897 0.24973 0.25021 0.25041 0.25066 0.25086 0.25141 0.25504 0.25901 0.26166 0.27238 0.27740 0.27995 0.28292 0.29639 0.29853 0.31505 0.32147 0.32506 0.32540 0.32793 0.32810 0.33311 0.33793 0.33939 0.33966 0.34022 0.34088 0.34142 0.34204 0.34384 0.34391 0.34402 0.34416 0.34432 0.34466 0.34471 0.34480 0.34491 0.34493 0.34497 0.34516 0.34526 0.34564 0.34936 0.36711 0.40494 0.41447 0.42267 0.42581 0.43141 0.48337 0.49647 0.51270 0.51954 0.52172 0.87267 0.92687 0.93787 0.93921 0.93974 RFO step: Lambda=-4.90780284D-07. 1 2 3 0.00174408 0.00000239 0.00000000 0.00000136 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 2.81922 2.71807 2.81054 2.66037 2.79769 2.68205 2.81389 2.67373 2.80841 2.68463 2.80864 2.64925 2.36129 2.35627 2.35822 2.35303 2.36406 2.91671 2.90883 2.08622 2.91039 2.09085 2.91805 2.08584 2.86895 2.08946 2.08366 2.08643 2.08567 2.85428 2.84631 2.85075 2.85352 2.08915 2.07872 2.08064 2.08115 2.07873 2.08986 2.85763 2.08282 2.07748 2.08804 2.08351 2.07748 2.08767 2.08829 2.07796 2.08265 1.99705 2.04287 2.01851 2.02884 2.02661 2.01906 1.91113 1.85857 1.90732 1.94059 1.92372 1.92120 1.90895 1.88882 1.91791 1.92860 1.88544 1.93416 1.81927 1.87765 1.91527 1.99779 1.94180 1.90816 1.86612 1.85614 1.90878 1.97212 1.92437 1.93307 1.92919 1.98313 1.83685 1.86043 1.90172 1.95243 1.86335 1.91097 1.90241 1.94364 1.93531 1.90730 2.15460 1.91855 2.20999 2.13489 1.92470 2.22338 2.13746 1.91933 2.22635 2.14901 1.91420 2.21997 1.90529 1.91529 1.93565 1.89478 1.88055 1.93136 1.94242 1.91924 1.88393 1.93128 1.88739 1.89816 2.14277 1.92703 2.21326 1.93036 1.91529 1.91258 1.92752 1.87329 1.90418 1.92793 1.91627 1.91042 1.92539 1.87502 1.90826 1.90986 1.91471 1.93367 1.90134 1.87623 1.92735 -1.09388 3.07778 0.98963 -1.17562 0.91500 3.05687 1.66693 -2.51645 -0.44178 0.04027 -3.09177 -1.49333 2.68781 0.57366 -0.10625 3.01473 -2.54317 1.61228 -0.46210 0.00352 -3.12868 -1.59441 2.52580 0.41597 -0.09123 3.05080 2.96304 0.85688 -1.22866 0.04283 -3.08207 -0.96536 1.11222 -3.05246 -3.01435 -0.93678 1.18172 1.13337 -3.07224 -0.95374 2.89305 -1.34380 0.83008 -1.30943 0.73690 2.91079 0.82748 2.87381 -1.23548 -3.10672 -1.07060 1.10305 1.08672 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-0.00015 -0.00013 -0.00023 -0.00014 -0.00012 -0.00022 -0.00014 -0.00003 0.00000 -0.00017 -0.00006 -0.00003 -0.00024 -0.00013 -0.00011 0.00008 -0.00005 0.00017 0.00012 -0.00002 0.00021 0.00024 0.00010 0.00033 0.00015 0.00019 -0.00001 0.00017 0.00021 0.00001 0.00027 0.00030 0.00011 -0.00022 -0.00046 -0.00026 -0.00014 -0.00037 -0.00017 -0.00043 -0.00066 -0.00046 0.00268 0.00254 0.00246 0.00266 0.00252 0.00244 0.00053 0.00058 0.00056 0.00044 0.00050 0.00047 0.00455 0.00431 0.00485 0.00522 0.00498 0.00552 0.00191 0.00159 0.00179 0.00219 0.00187 0.00207 0.00361 0.00318 0.00346 0.00407 0.00363 0.00391 -0.00011 -0.00051 -0.00020 0.00050 -0.00024 0.00008 -0.00002 0.00044 0.00149 -0.00044 -0.00005 0.00011 -0.00022 -0.00005 -0.00026 0.00009 -0.00011 0.00019 -0.00012 0.00002 -0.00024 0.00006 0.00002 0.00000 0.00037 0.00001 -0.00006 0.00001 -0.00005 0.00005 0.00010 0.00025 0.00026 0.00005 -0.00002 -0.00005 -0.00004 0.00009 -0.00011 0.00017 -0.00002 0.00003 -0.00004 -0.00001 0.00004 -0.00002 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0.00120 0.00017 0.00012 0.00050 0.00038 0.00053 0.00045 0.00033 0.00048 0.00071 0.00058 0.00074 -0.00032 -0.00023 -0.00046 -0.00024 -0.00015 -0.00038 -0.00063 -0.00055 -0.00078 -0.00083 -0.00099 -0.00117 -0.00084 -0.00100 -0.00118 -0.00083 -0.00099 -0.00117 0.00045 0.00015 -0.00048 0.00035 0.00005 -0.00058 0.00041 0.00011 -0.00053 -0.00128 -0.00164 -0.00146 -0.00160 -0.00195 -0.00177 -0.00173 -0.00208 -0.00190 -0.00112 -0.00114 -0.00082 -0.00042 -0.00044 -0.00012 -0.00147 -0.00182 -0.00207 -0.00083 -0.00119 -0.00143 0.00133 0.00139 0.00144 0.00178 0.00185 0.00189 0.00195 0.00172 0.00176 0.00216 0.00192 0.00197 0.00332 0.00284 0.00299 0.00326 0.00278 0.00293 2.81910 2.71756 2.81034 2.66087 2.79745 2.68213 2.81387 2.67417 2.80989 2.68419 2.80859 2.64936 2.36107 2.35622 2.35797 2.35311 2.36396 2.91690 2.90871 2.08624 2.91015 2.09091 2.91807 2.08584 2.86932 2.08947 2.08361 2.08644 2.08563 2.85433 2.84642 2.85100 2.85378 2.08920 2.07870 2.08058 2.08111 2.07882 2.08975 2.85780 2.08280 2.07752 2.08801 2.08350 2.07752 2.08764 2.08827 2.07802 2.08257 1.99746 2.04276 2.01851 2.02853 2.02641 2.01914 1.91117 1.85855 1.90762 1.94067 1.92340 1.92114 1.90897 1.88862 1.91796 1.92878 1.88528 1.93428 1.81934 1.87769 1.91532 1.99778 1.94190 1.90793 1.86654 1.85573 1.90876 1.97224 1.92459 1.93274 1.92912 1.98344 1.83714 1.85985 1.90127 1.95291 1.86319 1.91099 1.90250 1.94315 1.93560 1.90755 2.15447 1.91817 2.21050 2.13486 1.92478 2.22335 2.13734 1.91900 2.22680 2.14920 1.91418 2.21980 1.90513 1.91539 1.93556 1.89479 1.88043 1.93161 1.94239 1.91903 1.88397 1.93113 1.88788 1.89803 2.14278 1.92694 2.21333 1.93017 1.91528 1.91245 1.92758 1.87354 1.90421 1.92775 1.91621 1.91053 1.92533 1.87521 1.90827 1.90969 1.91459 1.93375 1.90108 1.87655 1.92749 -1.09281 3.07871 0.99119 -1.17590 0.91413 3.05698 1.66731 -2.51596 -0.44122 0.03976 -3.09161 -1.49307 2.68796 0.57376 -0.10678 3.01479 -2.54570 1.60971 -0.46446 0.00355 -3.12822 -1.59427 2.52599 0.41617 -0.09092 3.05131 2.96393 0.85845 -1.22747 0.04300 -3.08195 -0.96485 1.11260 -3.05193 -3.01390 -0.93645 1.18221 1.13408 -3.07166 -0.95300 2.89273 -1.34403 0.82963 -1.30967 0.73675 2.91041 0.82685 2.87327 -1.23626 -3.10755 -1.07159 1.10188 1.08589 3.12184 -0.98787 -1.00349 1.03246 -3.07725 1.29273 -2.86153 -0.78510 -0.72000 1.40893 -2.79783 -2.91156 -0.78263 1.29380 -1.36183 0.72296 2.85104 2.87902 -1.31938 0.80870 0.70999 2.79478 -1.36032 1.44631 -2.76230 -0.62279 -1.68465 0.38993 2.52944 0.60774 2.75380 -1.46136 -2.55515 -0.40910 1.65894 -0.79841 -2.92919 1.26351 2.35364 0.22286 -1.86762 0.83851 2.96550 -1.22282 -2.30242 -0.17543 1.91944 1.32059 -2.87805 -0.74548 -1.80353 0.28101 2.41358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000033 0.008223 0.001744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.034596e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 20 21 22 22 22 23 23 23 24 25 25 25 26 26 26 27 27 27 15 16 12 18 13 19 14 20 16 21 17 24 18 19 20 21 24 13 14 28 15 29 16 30 17 31 32 33 34 22 23 25 26 35 36 37 38 39 40 27 41 42 43 44 45 46 47 48 49 1.4919 1.4383 1.4873 1.4078 1.4805 1.4193 1.489 1.4149 1.4861 1.4206 1.4863 1.4019 1.2495 1.2469 1.2479 1.2452 1.251 1.5435 1.5393 1.104 1.5401 1.1064 1.5442 1.1038 1.5182 1.1057 1.1026 1.1041 1.1037 1.5104 1.5062 1.5086 1.51 1.1055 1.1 1.101 1.1013 1.1 1.1059 1.5122 1.1022 1.0994 1.1049 1.1025 1.0994 1.1047 1.1051 1.0996 1.1021 -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 = 0.0001|-DE/DX = 0.0003|-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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 15 12 13 14 16 17 2 2 2 13 13 14 3 3 3 12 12 15 4 4 4 12 12 16 1 1 1 13 13 17 1 1 1 5 5 14 6 6 6 15 15 33 2 2 7 3 3 8 4 4 9 5 5 10 18 18 18 35 35 36 19 19 19 38 38 39 6 6 11 20 20 20 41 41 42 21 21 21 44 44 45 24 24 24 47 47 48 1 2 3 4 5 6 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 16 18 19 20 21 24 13 14 28 14 28 28 12 15 29 15 29 29 12 16 30 16 30 30 13 17 31 17 31 31 5 14 32 14 32 32 15 33 34 33 34 34 7 22 22 8 23 23 9 25 25 10 26 26 35 36 37 36 37 37 38 39 40 39 40 40 11 27 27 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 114.4225 117.0479 115.652 116.2439 116.116 115.6833 109.4999 106.4882 109.2813 111.1879 110.2211 110.0769 109.3748 108.2214 109.8883 110.5009 108.0277 110.8193 104.2368 107.5815 109.737 114.4651 111.2567 109.3293 106.9208 106.3488 109.365 112.9942 110.2581 110.7565 110.5345 113.6251 105.2439 106.5949 108.9606 111.8661 106.7619 109.4904 109.0002 111.3625 110.8849 109.2803 123.4494 109.925 126.623 122.3202 110.2772 127.3904 122.4675 109.9697 127.5603 123.1294 109.6754 127.1951 109.1649 109.7378 110.9047 108.5629 107.7474 110.6588 111.2925 109.9646 107.9415 110.654 108.1393 108.7564 122.7714 110.4105 126.8103 110.6014 109.7379 109.5826 110.4389 107.3318 109.1013 110.4625 109.794 109.4588 110.3168 107.4309 109.3354 109.427 109.7046 110.7911 108.9385 107.5002 110.4287 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 15 18 18 18 12 12 19 19 19 13 13 20 20 20 14 14 21 21 21 16 16 24 24 24 17 17 2 2 2 14 14 14 28 28 28 2 2 2 13 13 13 28 28 28 3 3 3 12 12 12 29 29 29 4 4 4 12 12 12 30 30 30 1 1 1 13 13 13 31 31 31 2 2 2 7 7 7 3 3 3 8 8 8 4 4 4 9 9 9 5 5 5 10 10 10 6 6 6 11 11 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 12 12 12 12 12 12 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 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 15 15 15 16 16 16 12 12 12 18 18 13 13 13 19 19 14 14 14 20 20 16 16 16 21 21 17 17 17 24 24 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 13 17 31 5 14 32 13 14 28 7 22 12 15 29 8 23 12 16 30 9 25 1 14 32 10 26 15 33 34 11 27 3 15 29 3 15 29 3 15 29 4 16 30 4 16 30 4 16 30 1 17 31 1 17 31 1 17 31 1 5 32 1 5 32 1 5 32 6 33 34 6 33 34 6 33 34 35 36 37 35 36 37 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 46 47 48 49 47 48 -62.6745 176.344 56.7019 -67.3579 52.4255 175.1457 95.5082 -144.1819 -25.312 2.3074 -177.1451 -85.5617 153.9999 32.868 -6.0874 172.7311 -145.7126 92.3769 -26.4766 0.2015 -179.2601 -91.3528 144.7179 23.8335 -5.2272 174.7978 169.7699 49.0957 -70.3971 2.454 -176.5895 -55.3108 63.7253 -174.8933 -172.7098 -53.6737 67.7077 64.9373 -176.0266 -54.6452 165.7595 -76.9943 47.5604 -75.0251 42.2211 166.7758 47.4112 164.6575 -70.7879 -178.002 -61.3409 63.1999 62.2647 178.9258 -56.5334 -57.4486 59.2126 -176.2466 74.042 -163.9622 -44.9551 -41.2732 80.7225 -160.2703 -166.8434 -44.8477 74.1595 -77.9538 41.5163 163.4357 165.0472 -75.4827 46.4367 40.7786 160.2487 -77.8318 82.9317 -158.2025 -35.6359 -96.4992 22.3666 144.9332 34.905 157.8852 -83.6112 -146.3516 -23.3715 95.1321 -45.8214 -167.9098 72.3116 134.7516 12.6632 -107.1153 47.9312 169.8124 -70.1635 -132.0425 -10.1613 109.8627 75.4739 -165.0629 -42.8844 -103.5216 15.9416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.1645999999998 AuxInfo=1/0/N:27,23,22,25,26,17,24,19,18,20,21,15,13,12,14,16,11,8,7,9,10,6,3,2,4,5,1/CRV:7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:49OOOOOOO1O1O1O1O1CCCCCCC3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s4s12;s1s13;s1s5s14;s6s15;s2s7;s3s8;s4s9;s5s10;s18;s19;s6s11;s20;s21;s24;s12;s13;s14;s15;s16;s17;s17;s22;s22;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.540070 0.000000 3.673111 2.771489 0.000000 2.933826 3.651577 4.305992 0.000000 2.368090 2.892816 4.622442 3.634311 0.000000 2.755392 5.224975 4.224870 5.514441 4.392337 0.000000 5.413142 2.310110 4.350213 4.208572 4.556085 7.435566 0.000000 4.968806 4.222008 2.310161 4.358727 6.199511 5.866835 4.810720 0.000000 5.027968 4.190368 5.504050 2.310105 4.876506 7.633312 3.382125 5.149940 0.000000 2.766713 4.989310 5.952451 5.012409 2.310118 3.738164 6.843304 7.614568 6.713829 0.000000 4.749258 7.054633 5.260145 7.107431 6.655502 2.310286 9.168093 6.436607 9.268881 5.943578 0.000000 2.889646 1.427173 2.422737 2.413349 3.081883 4.909350 2.722353 3.331206 3.342452 4.982955 6.590193 0.000000 2.428267 2.413264 1.422692 3.001317 3.597854 3.756445 4.109403 2.722334 4.537456 4.922818 5.165765 1.532171 0.000000 2.452327 2.418230 3.765509 1.426199 2.423609 5.060856 3.369110 4.484817 2.722187 4.235002 6.935909 1.531370 2.513632 0.000000 1.430826 2.984503 2.423201 3.553337 2.928350 2.388680 5.089772 4.121134 5.434416 3.656532 4.221328 2.521358 1.532165 2.895970 0.000000 1.430928 3.045813 4.195111 2.396913 1.424142 4.071672 4.587018 5.385617 4.106156 2.722166 6.161778 2.542970 2.895546 1.534582 2.402060 0.000000 2.382296 4.389295 2.946961 4.660691 4.267706 1.415714 6.477999 4.453685 6.700922 4.332587 2.722116 3.883073 2.530204 4.297295 1.525929 3.705551 0.000000 4.799194 1.365448 3.777119 4.311606 3.789817 6.586119 1.223576 4.823127 4.094009 6.038545 8.395498 2.363593 3.604720 3.172606 4.343048 4.067957 5.738297 0.000000 4.737244 3.702687 1.367290 4.750232 5.812551 5.298681 4.676466 1.223477 5.668755 7.205133 5.938410 3.156339 2.363366 4.520346 3.619601 5.227461 3.927318 4.409436 0.000000 4.290383 4.301346 5.142270 1.365626 4.657947 6.860884 4.101726 4.733343 1.223516 6.209008 8.379653 3.154468 4.016595 2.363161 4.819140 3.592946 5.938077 4.577742 5.328197 0.000000 2.831090 4.081328 5.501283 4.740898 1.366380 4.174648 5.864440 7.250934 6.150072 1.223585 6.478308 4.332185 4.548387 3.687925 3.483863 2.363025 4.495074 5.009915 6.778852 5.842931 0.000000 5.691421 2.343224 4.639353 5.679349 4.296772 7.138780 2.407618 6.004598 5.472984 6.416483 8.996192 3.669830 4.690502 4.412216 5.148132 4.980730 6.473116 1.498610 5.378735 6.009417 5.274055 0.000000 5.981381 4.592932 2.346981 6.216843 6.898825 6.083609 5.462328 2.407653 6.977129 8.262423 6.442086 4.407166 3.669627 5.864869 4.708887 6.507276 4.815899 5.127409 1.498756 6.751863 7.785948 5.794140 0.000000 4.028520 6.517590 5.172734 6.678345 5.738658 1.370138 8.719002 6.639439 8.855520 4.819285 1.223572 6.165916 4.886869 6.358909 3.664828 5.387636 2.362979 7.876030 6.085284 8.011335 5.405361 8.400334 6.709031 0.000000 5.110397 5.670769 6.027146 2.343522 5.896826 7.505708 5.477715 5.180848 2.407539 7.130930 8.745246 4.397849 4.927486 3.669265 5.712897 4.671599 6.574518 6.008522 6.007025 1.498591 6.964850 7.466554 7.447707 8.507946 0.000000 4.209614 4.551249 6.275404 5.967636 2.345351 5.170688 6.202197 8.200995 7.054487 2.407591 7.436661 5.199184 5.551725 4.753499 4.568019 3.669270 5.565362 5.238921 7.590549 6.952301 1.498685 5.075846 8.416938 6.329789 8.192393 0.000000 4.835153 7.454838 6.472208 7.651413 6.207065 2.352834 9.709330 8.069444 9.838285 4.782295 2.407678 7.236523 6.107023 7.252184 4.723325 6.060370 3.669227 8.795592 7.484312 9.011972 5.547795 9.178289 8.087213 1.498737 9.538955 6.310170 0.000000 3.839429 2.076472 2.683474 2.592936 4.100730 5.807531 2.367584 2.821824 2.919846 6.041094 7.282410 1.097633 2.130765 2.176333 3.447128 3.486698 4.649155 2.474678 2.925683 2.889556 5.391684 3.923877 4.173150 6.993986 4.051620 6.224819 8.156151 0.000000 2.649370 3.349124 2.080833 2.693140 4.264443 4.014801 4.691925 2.378763 4.407914 5.381368 5.122538 2.148027 1.099483 2.769468 2.131055 3.246111 2.719571 4.418490 2.485844 3.663992 5.188535 5.640480 3.934773 5.000333 4.275881 6.350112 6.296869 2.407574 0.000000 3.361855 2.583362 4.562156 2.085175 2.535264 5.974183 2.946352 5.256372 2.383787 4.572988 7.950117 2.165373 3.458583 1.098424 3.835332 2.131259 5.299595 2.899615 5.286341 2.489473 3.843879 4.056625 6.548846 7.306175 3.937697 4.679567 8.104802 2.603100 3.803639 0.000000 2.066737 2.710221 2.691222 4.257134 2.613034 2.591122 4.997519 4.755109 5.898722 3.430562 4.593204 2.809107 2.182188 3.281399 1.097661 2.667460 2.133482 4.046128 4.038775 5.465418 3.032924 4.553531 4.899406 3.891513 6.523689 3.831256 4.752839 3.818131 3.059875 4.005635 0.000000 2.036544 4.057929 5.198863 2.530415 2.051668 4.613344 5.326637 6.172011 4.216369 2.687497 6.645660 3.466935 3.836754 2.149225 3.312745 1.097463 4.417323 4.948047 6.151938 3.612225 2.627441 5.868752 7.492051 5.837718 4.501839 3.995725 6.367561 4.280101 3.969287 2.518341 3.658871 0.000000 2.625493 4.976622 3.349559 4.474036 4.845119 2.050171 6.867469 4.282078 6.614183 4.848524 2.693049 4.178294 2.789509 4.457270 2.162627 3.990336 1.096845 6.288327 4.035340 5.707739 5.142726 7.197101 5.053233 2.634497 6.103863 6.361329 4.003500 4.795409 2.522730 5.531607 3.049809 4.532679 0.000000 3.344680 4.562267 2.627414 5.380866 4.967773 2.059446 6.628302 4.241696 7.251514 5.207109 2.685886 4.216662 2.780500 4.950310 2.170071 4.548632 1.095914 5.850598 3.511402 6.574226 5.241101 6.478464 4.103813 2.637171 7.238793 6.131303 4.011021 4.869413 3.078482 5.919958 2.492342 5.369130 1.789646 0.000000 5.911885 2.622268 4.324936 6.214862 4.780769 6.962997 3.098511 5.846248 6.226072 6.736333 8.659808 3.970042 4.684308 4.966880 5.125682 5.445318 6.283577 2.132898 5.047640 6.652893 5.650228 1.092895 5.211778 8.137400 8.059391 5.423361 8.947570 4.231048 5.691319 4.815647 4.452718 6.427524 7.075572 6.112540 0.000000 6.673593 3.280537 5.533424 6.337865 5.194785 8.223193 2.546978 6.650206 5.745087 7.358278 10.066722 4.480274 5.614766 5.154280 6.184658 5.860528 7.525605 2.128470 6.111988 6.462908 6.188212 1.093748 6.450407 9.488009 7.910900 5.906183 10.270176 4.540326 6.499164 4.642532 5.634530 6.674416 8.210530 7.519059 1.776087 0.000000 5.483471 2.612215 5.099351 5.775423 3.738671 6.928934 3.104818 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1.419282 4.781362 5.992648 5.372680 3.156525 1.246884 6.932620 7.979007 6.196798 3.203849 2.454669 4.604975 3.712065 5.337254 4.052476 3.686295 0.000000 4.123285 4.737339 5.749387 1.414879 4.379074 7.051412 5.859187 5.533352 1.247917 5.083278 8.451946 3.630648 4.432882 2.466250 4.980753 3.254921 6.119232 5.726681 6.103967 0.000000 3.219653 4.384617 6.089900 4.753188 1.420644 4.856223 6.715264 7.652491 4.781269 1.245169 6.986887 4.588190 4.987903 3.662562 4.056508 2.466898 5.104146 5.684042 7.343516 5.162082 0.000000 5.782718 2.390103 4.189089 5.986007 4.769361 6.545750 2.468701 5.725189 6.894536 7.055798 8.523708 3.779191 4.526891 4.742975 4.927826 5.366077 6.080302 1.510421 4.913027 6.921116 5.904420 0.000000 6.114407 4.603921 2.400984 6.219681 7.070644 6.149553 3.453327 2.470678 8.284943 9.162082 6.846605 4.411548 3.766382 5.906010 4.821341 6.619309 5.001687 4.099150 1.506205 7.522576 8.413522 5.028038 0.000000 4.138775 6.472551 5.218102 6.991025 5.703253 1.401922 7.973159 6.832939 8.714962 6.171762 1.251008 6.230367 4.976512 6.480035 3.705899 5.468183 2.445497 7.385224 6.275826 8.155136 6.005119 7.848937 6.950146 0.000000 5.056005 5.982359 6.492336 2.394893 5.755611 7.857666 6.807981 5.786044 2.475521 6.252727 8.923224 4.705344 5.242163 3.779074 5.900579 4.485341 6.811900 6.876258 6.599896 1.508550 6.489653 8.181250 8.046386 8.815659 0.000000 4.436901 4.833653 6.763257 6.028675 2.396441 5.460095 7.098267 8.562372 5.963393 2.470611 7.691045 5.441778 5.897572 4.766502 4.934074 3.775519 5.933518 5.932937 8.080938 6.460151 1.510019 5.761830 8.961524 6.581010 7.858256 0.000000 5.043390 7.332425 6.460121 8.053501 6.169796 2.393903 9.004411 8.241325 9.539846 6.293316 2.473605 7.286998 6.191348 7.404140 4.779848 6.216194 3.770298 8.270224 7.616493 9.128751 6.163963 8.516076 8.219674 1.512194 9.886521 6.493603 0.000000 3.886186 2.124875 2.763311 2.520223 4.186851 5.882718 2.375818 2.881127 4.191490 6.196519 7.409397 1.103979 2.186077 2.180566 3.494163 3.521878 4.723605 2.550638 2.993851 3.622889 5.575589 4.024406 4.173177 7.127659 4.511407 6.423505 8.265741 0.000000 2.669012 3.418521 2.128490 2.724540 4.347825 4.216782 4.201542 2.373269 5.030222 5.910998 5.253413 2.159502 1.106432 2.825884 2.192587 3.257724 2.815301 4.213451 2.567194 4.109132 5.565353 5.528255 4.038782 5.218755 4.626289 6.648599 6.544935 2.461729 0.000000 3.416766 2.586325 4.635279 2.132056 2.541104 6.063494 4.221054 5.312637 2.360026 4.174012 7.968868 2.195376 3.499720 1.103776 3.876772 2.175103 5.348667 3.673671 5.367114 2.552821 3.646789 4.597407 6.563565 7.389986 4.019603 4.585508 8.202689 2.608921 3.866828 0.000000 2.131232 2.608109 2.725905 4.301163 2.642047 2.516993 4.474040 4.787483 5.873039 4.458061 4.647211 2.753359 2.184892 3.227801 1.105693 2.705820 2.171925 3.666014 4.127075 5.534865 3.687390 4.210746 5.007896 3.908639 6.628928 4.261935 4.730132 3.787329 3.106650 3.934910 0.000000 2.029433 4.175933 5.277791 2.605456 2.118791 4.830464 6.213125 6.164899 3.037376 2.326490 6.540303 3.525524 3.847063 2.206464 3.369886 1.102628 4.437302 5.557943 6.240976 2.985681 2.526022 6.382722 7.589012 5.935676 4.116584 4.005993 6.599066 4.320187 3.952714 2.633121 3.709572 0.000000 2.525726 5.082535 3.567314 4.710244 4.776990 2.126742 6.392257 4.612492 6.716913 5.626345 2.584073 4.318129 2.949045 4.572696 2.178320 3.934954 1.104091 6.060487 4.410016 5.930466 5.507624 6.978884 5.497021 2.649534 6.410279 6.524439 4.051883 5.040002 2.790854 5.634145 3.077954 4.417068 0.000000 3.373237 4.569826 2.546788 5.409133 5.087251 2.120201 5.530902 4.140699 7.503087 6.467319 2.834590 4.177614 2.715661 4.957156 2.172026 4.594211 1.103692 5.227020 3.489806 6.777816 6.010416 5.987860 4.205771 2.796192 7.418708 6.719332 4.170879 4.850735 3.008963 5.935125 2.643666 5.388597 1.800522 0.000000 5.812035 2.835357 4.022777 6.500314 4.997704 6.052035 3.031696 5.842259 7.615077 7.240844 7.963015 4.182675 4.573520 5.237696 4.774938 5.637174 5.721289 2.144744 4.855766 7.559692 6.073587 1.105529 4.796497 7.275355 8.796094 5.845996 7.881780 4.565654 5.631046 5.267972 3.957310 6.700300 6.708773 5.520147 0.000000 6.814644 3.308485 4.927754 6.731894 5.787872 7.589887 2.657088 6.196078 7.541573 8.059851 9.500437 4.584485 5.395220 5.582384 5.947113 6.351435 7.072508 2.147934 5.417017 7.593683 6.909023 1.100012 5.326416 8.869602 8.807239 6.713520 9.552891 4.611277 6.332779 5.344356 5.279560 7.343116 7.955038 6.897871 1.790670 0.000000 5.675197 2.505155 4.821293 5.960555 4.235925 6.611280 3.281419 6.433070 6.555683 6.407475 8.746313 3.971606 4.867839 4.598738 5.047454 5.071249 6.301602 2.163424 5.697440 6.762495 5.218949 1.101026 5.985072 7.953249 8.129788 4.922019 8.484772 4.369194 5.882437 4.279637 4.240298 6.011177 7.191035 6.385602 1.782280 1.810213 0.000000 6.134795 4.829809 2.516944 6.749726 7.099814 5.658318 4.016766 3.289355 8.834036 9.148392 6.283468 4.816874 3.985652 6.287432 4.721603 6.778427 4.690516 4.396649 2.164764 8.110852 8.367579 5.089733 1.101296 6.362157 8.716534 8.810910 7.556008 4.809458 4.395245 6.981748 4.787649 7.782634 5.304327 3.767618 4.623410 5.466689 6.025041 0.000000 6.921397 5.602235 3.320554 6.829740 8.040569 6.939086 4.289724 2.670960 8.937713 10.075823 7.352492 5.259129 4.577212 6.708121 5.689218 7.472708 5.732097 5.082089 2.147118 8.087707 9.387565 6.046887 1.100017 7.616060 8.436886 10.001684 8.945012 4.888973 4.632289 7.390426 5.990723 8.387054 6.081645 4.890657 5.850248 6.255896 7.024095 1.810387 0.000000 6.504614 4.353461 2.835028 6.378915 7.102820 6.750395 2.757653 3.009296 8.254214 9.317449 7.702429 4.408324 4.131495 5.941970 5.242125 6.796945 5.670763 3.541941 2.125537 7.609805 8.474394 4.364678 1.105904 7.673531 8.237744 8.910727 8.862307 4.063185 4.553095 6.431935 5.263662 7.802170 6.259844 4.966001 4.234766 4.482353 5.393312 1.787241 1.793150 0.000000 5.339878 5.945605 6.129354 2.565731 6.227563 7.980163 6.416632 5.072128 3.246570 7.017284 8.923436 4.588970 5.042851 4.008526 5.941037 4.925402 6.788219 6.675500 6.013338 2.158846 7.129696 8.074035 7.417400 8.922020 1.102181 8.462662 10.106563 4.184241 4.323558 4.349378 6.720418 4.767398 6.385749 7.247538 8.678181 8.630192 8.167478 8.170898 7.699465 7.621711 0.000000 6.014404 6.779324 7.508178 3.333783 6.463189 8.873700 7.550862 6.754805 2.650352 6.789072 9.975751 5.597507 6.270334 4.593021 6.916703 5.304484 7.874074 7.627485 7.589378 2.145805 7.087672 8.883468 9.005418 9.840845 1.099357 8.418539 10.862110 5.348309 5.700867 4.619254 7.586936 4.832471 7.480302 8.500694 9.576597 9.450010 8.768508 9.714124 9.379985 9.129519 1.808219 0.000000 4.845420 6.430121 6.669270 2.755071 5.869168 7.528043 7.433881 6.038304 3.104201 6.080309 8.401124 5.100402 5.358849 4.134651 5.819967 4.500607 6.540630 7.437664 6.844055 2.148017 6.479900 8.735702 8.332921 8.357573 1.104945 7.930393 9.411220 5.069786 4.642046 4.559047 6.644125 3.991147 5.991430 7.216916 9.248099 9.448141 8.677910 8.920716 8.707191 8.653676 1.778008 1.795690 0.000000 4.888877 4.472222 6.749851 6.037791 2.576747 6.095338 6.604851 8.504298 5.830555 3.230502 8.391867 5.276166 5.970874 4.687732 5.240650 4.029628 6.404124 5.420032 8.006200 6.426713 2.158660 5.112090 8.817441 7.311465 7.895289 1.102544 7.328388 6.161000 6.789091 4.298699 4.495361 4.375629 7.062731 7.092180 5.327670 5.974264 4.165218 8.730868 9.873321 8.632988 8.452907 8.403174 8.118482 0.000000 5.256964 5.911007 7.825795 6.828886 3.340026 6.206900 8.171279 9.593671 6.516165 2.641490 8.342552 6.465102 6.912616 5.663142 5.893629 4.598975 6.800644 7.007749 9.145503 7.111848 2.147803 6.793560 10.047666 7.206781 8.470615 1.099356 6.944609 7.434319 7.605598 5.431942 5.276198 4.616510 7.319090 7.638892 6.881287 7.709893 5.903988 9.883705 11.082862 10.009261 9.167152 8.950420 8.489530 1.807177 0.000000 4.431025 4.832396 6.465362 6.438403 2.735185 4.836020 7.050961 8.455455 6.718503 3.113192 7.071728 5.541633 5.772943 5.127276 4.666260 4.088979 5.491512 5.858521 7.843505 7.065972 2.147572 5.578276 8.607863 5.904644 8.436401 1.104746 5.712079 6.576836 6.601387 5.114492 3.861124 4.496550 6.193939 6.197931 5.454350 6.566788 4.832387 8.330104 9.663519 8.598860 8.952706 9.094959 8.463495 1.779270 1.798134 0.000000 4.899235 7.528537 6.941499 7.919212 5.935681 2.781385 9.383648 8.659542 9.207518 5.664369 3.080693 7.424050 6.445469 7.310012 4.965693 5.981300 4.132092 8.595964 8.135740 8.867990 5.716270 8.870236 8.885245 2.149315 9.620393 6.110495 1.105077 8.439640 6.747425 8.064182 4.958946 6.194794 4.269439 4.762364 8.335097 9.941327 8.723200 8.311349 9.633629 9.500993 9.951663 10.541542 9.087930 7.045991 6.429496 5.434881 0.000000 6.043444 8.328239 7.236598 9.010362 7.265538 3.324483 9.889387 8.930367 10.559375 7.334613 2.647829 8.255234 7.074994 8.427244 5.733060 7.266147 4.577090 9.207443 8.303963 10.098407 7.249548 9.445749 8.814066 2.148761 10.779672 7.554695 1.099607 9.197627 7.364372 9.257498 5.731611 7.627088 4.756052 4.824922 8.753667 10.457028 9.466539 8.087666 9.462397 9.518939 10.964184 11.767834 10.254366 8.396990 7.963204 6.749487 1.794184 0.000000 5.205014 7.024362 6.391159 8.222007 5.947155 2.554834 8.705703 8.378913 9.633499 6.242826 3.261839 7.202301 6.226851 7.391501 4.801478 6.237584 4.008990 7.884869 7.628704 9.317664 5.931349 7.947941 8.121688 2.164363 10.210692 6.021843 1.102089 8.209729 6.753231 8.098225 4.499149 6.726500 4.547235 4.332540 7.249367 8.965327 7.878462 7.401392 8.927191 8.657197 10.435547 11.174937 9.837076 6.795597 6.490483 5.121960 1.779961 1.808237 0.000000 0.1665606 0.1511851 0.1156375 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= 298 298 298 300 300 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 109444 LenC2= 17886 LenP2D= 53844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.65D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 301 301 302 302 302 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1447.93777402885 -1447.57386322385 0.363910804996 -1448.32926957401 -0.755406350158 -1448.50464321651 -0.175373642501 -1448.62175365149 -0.117110434982 -1448.62829156843 -0.006537916943 -1448.62971318566 -0.001421617229 -1448.62985468114 -0.000141495475 -1448.62986347023 -0.000008789089 -1448.63018396005 -0.000320489828 -1448.63018547011 -0.000001510056 -1448.63018099605 0.000004474065 -1448.63018761153 -0.000006615489 -1448.63018774337 -0.000000131838 -1448.63018774662 -0.000000003249 -1448.63018774731 -0.000000000685 -1448.63018774735 -0.000000000049 -1448.63018774743 -0.000000000072 -1448.63018775 18 1.444332021181e+03 -9.026979095245e+03 3.318637461830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 402653184 MDV= 402450531 LenX= 402450531 LenY= 402351494 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. -2.25349202e-01 5.87679399e-01 1.32154101e+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 46 47 48 49 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001447733 0.007039791 -0.022932261 -0.020757294 -0.000072045 0.006057672 -0.012684671 0.003811528 0.016452564 -0.024873707 -0.001079472 -0.007249910 0.025496915 -0.008043943 0.016844466 -0.008803485 0.023030610 0.008375688 0.028048439 -0.010510988 -0.025042436 0.017845918 0.003306842 -0.038454207 0.021526857 0.013638578 0.028404176 -0.020234317 0.001111902 -0.029107487 0.005273456 -0.043757081 -0.009424315 -0.003001824 -0.016985280 -0.022973267 -0.005749661 0.025618919 -0.016862636 -0.004541784 0.017896873 0.030190943 -0.014320963 -0.015237623 0.020406795 0.004969636 -0.012395523 -0.032928294 0.027010884 -0.012699148 -0.006029425 0.000327565 0.013981039 0.038225652 -0.003157777 -0.028073836 0.031301205 0.012156615 -0.013733119 -0.038983759 -0.010887244 0.023592524 0.028748826 0.005233972 0.001703864 0.004413251 0.002770677 -0.006198253 -0.000913286 -0.021710629 0.031808971 0.004969304 0.005687538 -0.001016639 -0.003111448 -0.004873080 0.003323662 0.002971846 -0.006355482 -0.001093219 -0.001266834 0.008503264 0.002339901 -0.001710241 0.004350827 -0.002075752 -0.005040346 0.007895987 -0.000136269 0.001423154 0.002428751 0.000952143 0.008812932 -0.005172194 -0.000618336 -0.007003957 0.002385889 -0.005449173 -0.005461346 0.003051830 -0.006213059 0.002683538 -0.006721231 -0.001295518 0.004691076 0.004023950 0.000198022 0.000978949 -0.006832051 0.003900075 0.002580382 -0.006132438 0.000098706 0.005654795 0.002073705 -0.003224170 -0.001562796 -0.001511930 0.002149579 0.007754938 -0.005757335 -0.004585615 -0.003634798 0.003981232 0.000089057 -0.000265037 -0.006342119 0.000450635 -0.005539220 0.006946434 0.002273440 0.004102133 -0.003598944 0.001941050 -0.000448678 0.004576955 -0.002338651 0.006838487 0.001614010 0.008173355 -0.000365368 -0.003394186 -0.002761405 -0.000831107 0.000680772 0.007163056 0.004259686 0.043757081 0.013751224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1448.67350464657 -1448.67461185916 -0.001107212592 -1448.67460725751 0.000004601655 -1448.67461505200 -0.000007794489 -1448.67490188923 -0.000286837233 -1448.67490319660 -0.000001307370 -1448.67490340706 -0.000000210459 -1448.67490478625 -0.000001379196 -1448.67490515588 -0.000000369631 -1448.67490515837 -0.000000002487 -1448.67490515853 -0.000000000154 -1448.67490515863 -0.000000000107 -1448.67490515869 -0.000000000053 -1448.67490516 13 1.442363913466e+03 -8.897300177208e+03 3.255534879443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 402653184 MDV= 402450531 LenX= 402450531 LenY= 402351494 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 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0.086783 0.090603 0.097395 0.097876 0.101098 0.109888 0.112288 0.116312 0.121614 0.123555 0.126673 0.128101 0.129968 0.134713 0.136899 0.142743 0.147409 0.150343 0.151967 0.155225 0.157464 0.159177 0.162613 0.165351 0.165920 0.169433 0.171082 0.174877 0.178705 0.185833 0.188495 0.197687 0.198287 0.207664 0.214352 0.220800 0.226612 0.229882 0.235755 0.240405 0.241255 0.244174 0.245960 0.251940 0.255784 0.257789 0.261222 0.263254 0.266107 0.271549 0.274802 0.282650 0.283938 0.289396 0.293762 0.316015 0.325248 0.334525 0.341080 0.348501 0.355210 0.363028 0.369568 0.373515 0.375678 0.381566 0.384212 0.391218 0.408021 0.410626 0.425450 0.434902 0.438823 0.453132 0.462084 0.474280 0.475836 0.486685 0.492214 0.493177 0.496660 0.506572 0.512845 0.523510 0.536659 0.539610 0.561730 0.567437 0.576255 0.597458 0.617681 0.621952 0.630778 0.631652 0.643277 0.649251 0.659722 0.668102 0.676112 0.698408 0.704268 0.718490 0.731532 0.737717 0.770271 0.776791 0.797965 0.808882 0.814954 0.825999 0.833924 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13241 0.85927 0.94999 0.91495 1.16545 1.09192 1.15187 0.34198 0.26226 0.34763 1.13242 0.85925 0.95007 0.91183 1.22133 1.21004 0.98177 0.41473 0.39692 0.17853 1.13242 0.85925 0.94757 0.92387 1.21571 1.02296 1.17391 0.42372 0.21420 0.37655 1.13243 0.85924 0.95024 0.91684 1.18799 1.19253 1.02858 0.38383 0.38483 0.23713 1.13244 0.85923 0.95198 0.90560 1.20960 1.04355 1.15594 0.42833 0.22464 0.35411 1.13242 0.85927 0.95395 0.89207 0.97622 1.20034 1.23645 0.15112 0.40419 0.44538 1.13253 0.85916 0.97414 0.86651 1.04508 1.04052 1.29341 0.33400 0.27245 0.43266 1.13254 0.85914 0.97716 0.85968 1.04967 1.24496 1.08214 0.34832 0.41725 0.25596 1.13255 0.85914 0.97829 0.85786 1.08708 1.05020 1.23658 0.38165 0.23870 0.40936 1.13255 0.85914 0.97951 0.85544 1.05476 1.21786 1.10076 0.37597 0.41233 0.23928 1.13254 0.85916 0.97724 0.85865 1.30683 1.04757 1.01992 0.44544 0.25667 0.34257 1.17441 0.81385 0.74108 0.62864 0.96569 0.88906 0.70289 0.19925 0.07959 -0.02673 1.17439 0.81396 0.74055 0.58403 0.89973 0.80207 0.86491 0.02888 0.02166 0.12744 1.17441 0.81390 0.74336 0.61148 0.91644 0.91286 0.72958 0.10747 0.08559 -0.00349 1.17439 0.81387 0.74085 0.59563 0.89881 0.81691 0.84939 0.03288 0.03746 0.09484 1.17453 0.81387 0.76080 0.57440 0.81640 0.80648 0.86758 0.06693 0.05954 0.16581 1.17436 0.81409 0.74450 0.65281 0.75220 0.88142 0.96989 0.02259 0.12176 0.20185 1.17471 0.81401 0.81720 0.22016 0.74423 0.80466 0.86707 0.12109 0.07493 0.02814 1.17472 0.81396 0.81639 0.22428 0.73293 0.79490 0.88421 0.12276 0.07741 0.04150 1.17471 0.81400 0.81676 0.22394 0.73117 0.82972 0.85617 0.13302 0.06761 0.04402 1.17472 0.81400 0.81710 0.21990 0.72257 0.78114 0.90994 0.13221 0.06452 0.02573 1.17416 0.81433 0.72707 0.71885 0.94413 0.93374 0.87114 0.21819 0.20527 0.15480 1.17415 0.81433 0.72669 0.72508 0.94897 0.91598 0.88723 0.21355 0.19040 0.17614 1.17469 0.81404 0.81456 0.21663 0.82812 0.84468 0.74997 0.05597 0.06985 0.13410 1.17415 0.81433 0.72670 0.72140 0.94157 0.93597 0.87341 0.21220 0.20120 0.15637 1.17416 0.81433 0.72751 0.71600 0.94056 0.92808 0.87951 0.21059 0.20166 0.16543 1.17417 0.81433 0.72703 0.71596 0.90053 0.91229 0.93368 0.17769 0.19118 0.20773 0.50508 0.17125 0.50319 0.20227 0.50288 0.20716 0.50848 0.22461 0.50701 0.19229 0.50679 0.24074 0.50893 0.24140 0.50140 0.24545 0.50449 0.24688 0.50415 0.24216 0.50489 0.25177 0.50457 0.24764 0.49832 0.22504 0.50258 0.23988 0.50455 0.24592 0.50105 0.24245 0.50340 0.24659 0.50503 0.24611 0.50183 0.24633 0.50172 0.24298 0.50516 0.24911 0.50442 0.25136 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O 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 H H H H H H H H H H H H H H H H H H H H H H -0.217736 -0.256881 -0.290153 -0.273647 -0.265418 -0.251393 -0.250457 -0.226813 -0.231404 -0.227611 -0.246591 -0.167735 -0.057605 -0.091598 -0.055042 -0.106361 -0.335470 0.333795 0.316923 0.308881 0.338168 -0.761691 -0.772520 0.297380 -0.757303 -0.757840 -0.754576 0.323664 0.294545 0.289960 0.266903 0.300701 0.252467 0.249678 0.253156 0.248629 0.253696 0.243336 0.247790 0.276641 0.257547 0.249535 0.256497 0.250010 0.248854 0.251840 0.255301 0.245724 0.244226 0.00000 2.61399470e-02 3.26981978e-01 1.79948844e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0664 0.8311 4.5738 4.6492 -163.8169 -168.4026 -138.7595 -6.6108 -11.6425 6.8598 -6.8239 -11.4096 18.2335 -6.6108 -11.6425 6.8598 -38.5608 -19.5067 -3.8106 -6.4930 63.3507 22.9470 50.5579 -8.7620 104.1777 16.6710 -5665.8601 -4573.3462 -2714.9603 -295.2989 -135.7825 -47.1662 540.1266 14.7569 463.2061 -2061.8283 -1433.1730 -1351.5837 174.7848 33.8874 3.6265 0 -1448.6749052 4.713E-9 7.232E-5 -5.0733712,-8.4827738,13.556145,-4.9149977,-8.6559233,5.1000696 C01 [X(C16H22O11)] 0.0261399 0.326982 1.7994884 @ 0.000055414 0.000083959 0.000036282 -0.000117181 0.000034860 -0.000116906 -0.000019193 0.000080038 -0.000082964 -0.000047869 -0.000082200 0.000073086 -0.000056645 0.000291721 0.000254086 0.000013531 -0.000000015 0.000018581 -0.000076596 0.000087487 -0.000022282 -0.000023648 0.000002169 0.000010443 -0.000071315 -0.000104558 -0.000003424 -0.000010520 0.000023445 -0.000017066 0.000012004 0.000038862 0.000029659 0.000040760 0.000065430 0.000067590 -0.000073938 -0.000080070 0.000094666 0.000036976 0.000003077 0.000015268 0.000143491 -0.000015878 -0.000009969 -0.000082247 -0.000279851 -0.000358517 -0.000069161 -0.000067186 0.000012891 0.000229668 -0.000144019 0.000082327 0.000060905 0.000015177 -0.000001856 0.000124726 0.000233355 0.000010373 0.000069656 -0.000159105 -0.000028373 -0.000017110 0.000031495 0.000015145 -0.000005977 0.000029348 0.000073802 -0.000000251 -0.000073761 -0.000069223 -0.000041423 -0.000061002 -0.000069235 -0.000021201 0.000001070 0.000066170 -0.000005102 0.000058346 0.000061463 -0.000007296 -0.000017629 -0.000025455 0.000013850 -0.000002240 -0.000013182 -0.000001013 0.000004305 0.000000227 -0.000035536 0.000001982 -0.000004129 -0.000006617 0.000016077 0.000024186 0.000019108 0.000026273 -0.000008927 -0.000003110 0.000004088 -0.000006351 -0.000012658 0.000017854 -0.000000147 -0.000008709 -0.000008559 -0.000003165 -0.000005763 -0.000004947 -0.000014397 -0.000001087 -0.000014152 -0.000017398 0.000005257 -0.000013200 -0.000007188 0.000010182 -0.000007288 -0.000031539 0.000007636 0.000004898 0.000013831 0.000000889 0.000007121 0.000004924 0.000003873 0.000005588 0.000007638 0.000004390 0.000011891 -0.000019604 -0.000012572 0.000006475 -0.000005581 -0.000003813 0.000003763 -0.000005708 -0.000008574 -0.000028250 -0.000016943 -0.000007314 -0.000016170 -0.000003007 0.000001123 -0.000010073 -0.000010101 368.1645999999998 AuxInfo=1/0/N:27,23,22,25,26,17,24,19,18,20,21,15,13,12,14,16,11,8,7,9,10,6,3,2,4,5,1/CRV:7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:49OOOOOOO1O1O1O1O1CCCCCCC3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s4s12;s1s13;s1s5s14;s6s15;s2s7;s3s8;s4s9;s5s10;s18;s19;s6s11;s20;s21;s24;s12;s13;s14;s15;s16;s17;s17;s22;s22;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000079064 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H22O11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.1645999999998 0 1 AuxInfo=1/0/N:27,23,22,25,26,17,24,19,18,20,21,15,13,12,14,16,11,8,7,9,10,6,3,2,4,5,1/CRV:7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:49OOOOOOO1O1O1O1O1CCCCCCC3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s4s12;s1s13;s1s5s14;s6s15;s2s7;s3s8;s4s9;s5s10;s18;s19;s6s11;s20;s21;s24;s12;s13;s14;s15;s16;s17;s17;s22;s22;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7784.inp" -scrdir="/scratch/" chk=000079064-Freq.chk nprocshared=4 mem=3GB #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 000079064 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000577 0.000102 0.121393 0.024705 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.299172e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2750.7264971598 314 736 314 103 103 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.1645999999998 AuxInfo=1/0/N:27,23,22,25,26,17,24,19,18,20,21,15,13,12,14,16,11,8,7,9,10,6,3,2,4,5,1/CRV:7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:49OOOOOOO1O1O1O1O1CCCCCCC3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s4s12;s1s13;s1s5s14;s6s15;s2s7;s3s8;s4s9;s5s10;s18;s19;s6s11;s20;s21;s24;s12;s13;s14;s15;s16;s17;s17;s22;s22;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.596741 0.000000 3.737181 2.844925 0.000000 3.054459 3.677614 4.356822 0.000000 2.403551 3.007596 4.779672 3.711885 0.000000 2.970816 5.100064 4.162093 5.857658 4.393644 0.000000 5.531008 2.341476 3.077279 4.851983 5.332874 6.724883 0.000000 4.988593 4.303510 2.336964 4.316032 6.309122 5.968830 3.671911 0.000000 4.587552 4.891252 6.443848 2.335563 4.187947 7.545335 6.183178 6.495140 0.000000 3.413857 5.334407 6.783848 4.874580 2.345686 5.187471 7.634328 8.146659 4.712527 0.000000 4.689565 7.069039 5.368607 7.264808 6.572664 2.330032 8.330184 6.644656 9.158968 7.079981 0.000000 2.920816 1.487273 2.467824 2.390405 3.184304 4.930950 2.787574 3.344350 4.103267 5.251916 6.634720 0.000000 2.436197 2.475228 1.480472 3.024698 3.689511 3.798475 3.533713 2.744147 5.136662 5.540003 5.228180 1.543454 0.000000 2.496681 2.425055 3.834055 1.489047 2.429793 5.193419 4.122239 4.528929 2.757765 4.108223 6.972403 1.539286 2.543428 0.000000 1.491865 2.984747 2.447379 3.677991 2.994107 2.411506 4.652946 4.157205 5.520595 4.576493 4.213611 2.533617 1.540112 2.941629 0.000000 1.438340 3.141938 4.290003 2.447607 1.486145 4.225043 5.239966 5.409025 3.413781 2.772837 6.105967 2.592794 2.922299 1.544163 2.463515 0.000000 2.409487 4.383066 2.964000 4.821783 4.291130 1.486268 5.750725 4.530635 6.785810 5.452062 2.738832 3.902846 2.550213 4.356665 1.518185 3.736997 0.000000 4.916441 1.407807 3.090154 4.712521 4.354477 6.067317 1.249539 4.337412 5.890318 6.693513 7.911625 2.469442 3.320057 3.650712 4.082522 4.538919 5.303982 0.000000 4.843033 3.786981 1.419283 4.781362 5.992649 5.372681 3.156525 1.246883 6.932620 7.979008 6.196798 3.203849 2.454669 4.604976 3.712065 5.337254 4.052476 3.686295 0.000000 4.123285 4.737340 5.749387 1.414878 4.379075 7.051412 5.859186 5.533352 1.247918 5.083279 8.451946 3.630648 4.432882 2.466251 4.980753 3.254921 6.119232 5.726681 6.103967 0.000000 3.219654 4.384617 6.089899 4.753188 1.420644 4.856224 6.715263 7.652492 4.781269 1.245169 6.986887 4.588190 4.987904 3.662562 4.056509 2.466898 5.104146 5.684042 7.343517 5.162082 0.000000 5.782717 2.390103 4.189089 5.986007 4.769361 6.545750 2.468701 5.725189 6.894536 7.055799 8.523708 3.779192 4.526891 4.742975 4.927826 5.366077 6.080302 1.510421 4.913027 6.921116 5.904420 0.000000 6.114406 4.603921 2.400985 6.219681 7.070644 6.149553 3.453327 2.470678 8.284943 9.162082 6.846604 4.411547 3.766382 5.906010 4.821340 6.619309 5.001687 4.099150 1.506204 7.522576 8.413522 5.028038 0.000000 4.138774 6.472551 5.218101 6.991025 5.703253 1.401922 7.973158 6.832938 8.714961 6.171762 1.251008 6.230366 4.976512 6.480034 3.705899 5.468183 2.445497 7.385224 6.275826 8.155136 6.005119 7.848937 6.950145 0.000000 5.056006 5.982359 6.492336 2.394893 5.755611 7.857666 6.807980 5.786044 2.475521 6.252727 8.923223 4.705345 5.242163 3.779074 5.900579 4.485342 6.811900 6.876258 6.599896 1.508550 6.489653 8.181250 8.046386 8.815659 0.000000 4.436901 4.833653 6.763256 6.028675 2.396441 5.460095 7.098267 8.562372 5.963394 2.470611 7.691045 5.441779 5.897572 4.766502 4.934074 3.775519 5.933518 5.932937 8.080939 6.460152 1.510019 5.761830 8.961524 6.581010 7.858257 0.000000 5.043391 7.332425 6.460121 8.053501 6.169797 2.393904 9.004411 8.241325 9.539846 6.293316 2.473605 7.286998 6.191349 7.404141 4.779849 6.216194 3.770299 8.270225 7.616494 9.128752 6.163964 8.516076 8.219674 1.512195 9.886522 6.493603 0.000000 3.886185 2.124875 2.763311 2.520223 4.186850 5.882718 2.375817 2.881128 4.191489 6.196519 7.409397 1.103979 2.186077 2.180566 3.494163 3.521878 4.723605 2.550638 2.993852 3.622889 5.575588 4.024406 4.173177 7.127658 4.511407 6.423505 8.265741 0.000000 2.669012 3.418521 2.128489 2.724540 4.347825 4.216782 4.201541 2.373269 5.030222 5.910998 5.253413 2.159501 1.106431 2.825884 2.192586 3.257724 2.815300 4.213451 2.567194 4.109132 5.565354 5.528255 4.038781 5.218754 4.626289 6.648599 6.544935 2.461729 0.000000 3.416766 2.586326 4.635278 2.132056 2.541104 6.063494 4.221054 5.312637 2.360026 4.174013 7.968868 2.195376 3.499720 1.103776 3.876772 2.175103 5.348667 3.673671 5.367114 2.552822 3.646790 4.597406 6.563565 7.389986 4.019603 4.585509 8.202689 2.608920 3.866828 0.000000 2.131232 2.608109 2.725905 4.301163 2.642047 2.516993 4.474040 4.787484 5.873039 4.458062 4.647211 2.753359 2.184893 3.227801 1.105694 2.705819 2.171925 3.666014 4.127076 5.534865 3.687390 4.210747 5.007896 3.908639 6.628928 4.261934 4.730132 3.787329 3.106650 3.934911 0.000000 2.029432 4.175933 5.277791 2.605456 2.118791 4.830463 6.213124 6.164899 3.037376 2.326490 6.540302 3.525524 3.847063 2.206464 3.369886 1.102628 4.437301 5.557942 6.240976 2.985682 2.526021 6.382722 7.589011 5.935675 4.116584 4.005993 6.599065 4.320186 3.952713 2.633122 3.709571 0.000000 2.525726 5.082534 3.567314 4.710243 4.776990 2.126742 6.392256 4.612491 6.716912 5.626345 2.584073 4.318128 2.949045 4.572695 2.178320 3.934954 1.104091 6.060486 4.410016 5.930466 5.507624 6.978883 5.497021 2.649534 6.410279 6.524439 4.051884 5.040002 2.790854 5.634144 3.077954 4.417067 0.000000 3.373236 4.569825 2.546788 5.409133 5.087251 2.120201 5.530901 4.140699 7.503086 6.467318 2.834589 4.177613 2.715661 4.957156 2.172026 4.594210 1.103691 5.227019 3.489806 6.777815 6.010416 5.987860 4.205770 2.796192 7.418708 6.719332 4.170879 4.850735 3.008962 5.935125 2.643666 5.388596 1.800521 0.000000 5.812035 2.835357 4.022777 6.500314 4.997704 6.052036 3.031695 5.842259 7.615077 7.240844 7.963015 4.182675 4.573520 5.237696 4.774938 5.637174 5.721289 2.144744 4.855765 7.559692 6.073587 1.105529 4.796497 7.275355 8.796093 5.845996 7.881781 4.565653 5.631045 5.267972 3.957310 6.700300 6.708773 5.520147 0.000000 6.814643 3.308485 4.927754 6.731893 5.787871 7.589887 2.657089 6.196078 7.541572 8.059851 9.500437 4.584485 5.395220 5.582384 5.947112 6.351435 7.072507 2.147934 5.417017 7.593683 6.909023 1.100012 5.326417 8.869602 8.807239 6.713520 9.552891 4.611277 6.332778 5.344355 5.279559 7.343116 7.955037 6.897871 1.790669 0.000000 5.675197 2.505155 4.821294 5.960555 4.235925 6.611280 3.281420 6.433070 6.555683 6.407476 8.746314 3.971607 4.867839 4.598738 5.047454 5.071249 6.301602 2.163425 5.697440 6.762496 5.218949 1.101026 5.985073 7.953250 8.129789 4.922020 8.484773 4.369195 5.882437 4.279637 4.240298 6.011177 7.191035 6.385603 1.782280 1.810212 0.000000 6.134795 4.829809 2.516945 6.749727 7.099815 5.658318 4.016766 3.289355 8.834037 9.148393 6.283468 4.816874 3.985653 6.287432 4.721602 6.778427 4.690516 4.396650 2.164765 8.110853 8.367580 5.089733 1.101297 6.362157 8.716535 8.810911 7.556009 4.809459 4.395245 6.981749 4.787650 7.782634 5.304327 3.767618 4.623410 5.466690 6.025042 0.000000 6.921396 5.602234 3.320554 6.829740 8.040568 6.939086 4.289723 2.670959 8.937712 10.075823 7.352491 5.259128 4.577211 6.708121 5.689217 7.472707 5.732096 5.082089 2.147117 8.087706 9.387564 6.046887 1.100016 7.616059 8.436886 10.001684 8.945012 4.888973 4.632288 7.390426 5.990723 8.387053 6.081644 4.890656 5.850247 6.255896 7.024095 1.810387 0.000000 6.504613 4.353460 2.835028 6.378915 7.102820 6.750395 2.757653 3.009296 8.254214 9.317450 7.702429 4.408324 4.131495 5.941970 5.242124 6.796945 5.670763 3.541941 2.125537 7.609805 8.474395 4.364678 1.105904 7.673531 8.237745 8.910727 8.862307 4.063185 4.553095 6.431935 5.263662 7.802170 6.259843 4.966001 4.234766 4.482353 5.393313 1.787241 1.793149 0.000000 5.339878 5.945606 6.129354 2.565731 6.227563 7.980163 6.416632 5.072129 3.246570 7.017284 8.923436 4.588970 5.042851 4.008527 5.941037 4.925402 6.788218 6.675500 6.013338 2.158845 7.129696 8.074035 7.417400 8.922019 1.102181 8.462662 10.106563 4.184241 4.323559 4.349377 6.720419 4.767398 6.385748 7.247537 8.678181 8.630192 8.167478 8.170899 7.699464 7.621711 0.000000 6.014404 6.779325 7.508178 3.333783 6.463189 8.873700 7.550862 6.754805 2.650352 6.789072 9.975751 5.597506 6.270333 4.593022 6.916703 5.304484 7.874073 7.627484 7.589378 2.145804 7.087671 8.883468 9.005417 9.840845 1.099356 8.418539 10.862110 5.348308 5.700867 4.619254 7.586936 4.832471 7.480301 8.500693 9.576596 9.450009 8.768508 9.714124 9.379984 9.129519 1.808218 0.000000 4.845421 6.430122 6.669270 2.755071 5.869169 7.528044 7.433881 6.038304 3.104201 6.080309 8.401124 5.100403 5.358849 4.134652 5.819967 4.500608 6.540630 7.437664 6.844056 2.148017 6.479901 8.735703 8.332921 8.357573 1.104945 7.930393 9.411220 5.069786 4.642047 4.559047 6.644126 3.991148 5.991430 7.216916 9.248099 9.448141 8.677911 8.920717 8.707191 8.653676 1.778007 1.795689 0.000000 4.888877 4.472222 6.749850 6.037791 2.576747 6.095338 6.604850 8.504298 5.830555 3.230503 8.391867 5.276166 5.970874 4.687731 5.240650 4.029628 6.404123 5.420032 8.006200 6.426714 2.158660 5.112089 8.817440 7.311465 7.895289 1.102545 7.328389 6.161000 6.789090 4.298699 4.495361 4.375629 7.062730 7.092179 5.327669 5.974263 4.165217 8.730868 9.873320 8.632987 8.452907 8.403174 8.118482 0.000000 5.256964 5.911008 7.825794 6.828885 3.340026 6.206899 8.171279 9.593671 6.516165 2.641490 8.342552 6.465102 6.912616 5.663141 5.893629 4.598975 6.800644 7.007749 9.145504 7.111849 2.147802 6.793560 10.047665 7.206780 8.470615 1.099355 6.944609 7.434319 7.605597 5.431942 5.276198 4.616510 7.319089 7.638891 6.881287 7.709893 5.903988 9.883705 11.082861 10.009261 9.167152 8.950420 8.489530 1.807177 0.000000 4.431025 4.832396 6.465362 6.438403 2.735185 4.836020 7.050961 8.455456 6.718503 3.113192 7.071727 5.541633 5.772943 5.127275 4.666260 4.088978 5.491512 5.858521 7.843505 7.065972 2.147572 5.578277 8.607863 5.904644 8.436401 1.104745 5.712080 6.576835 6.601387 5.114492 3.861124 4.496549 6.193938 6.197931 5.454351 6.566787 4.832388 8.330104 9.663519 8.598860 8.952706 9.094959 8.463496 1.779270 1.798134 0.000000 4.899236 7.528537 6.941500 7.919213 5.935682 2.781386 9.383648 8.659543 9.207518 5.664369 3.080694 7.424050 6.445470 7.310013 4.965694 5.981300 4.132093 8.595964 8.135741 8.867991 5.716271 8.870236 8.885245 2.149316 9.620393 6.110495 1.105077 8.439641 6.747426 8.064183 4.958946 6.194794 4.269440 4.762365 8.335098 9.941327 8.723201 8.311350 9.633629 9.500994 9.951663 10.541543 9.087931 7.045992 6.429495 5.434881 0.000000 6.043445 8.328239 7.236598 9.010362 7.265538 3.324483 9.889387 8.930367 10.559375 7.334613 2.647830 8.255234 7.074994 8.427244 5.733060 7.266147 4.577090 9.207444 8.303963 10.098407 7.249549 9.445749 8.814066 2.148762 10.779672 7.554695 1.099607 9.197627 7.364372 9.257498 5.731612 7.627088 4.756053 4.824922 8.753667 10.457028 9.466540 8.087666 9.462396 9.518939 10.964184 11.767834 10.254367 8.396990 7.963203 6.749487 1.794184 0.000000 5.205014 7.024362 6.391159 8.222007 5.947154 2.554834 8.705702 8.378912 9.633499 6.242826 3.261839 7.202301 6.226851 7.391500 4.801478 6.237583 4.008991 7.884868 7.628704 9.317664 5.931349 7.947942 8.121687 2.164364 10.210692 6.021842 1.102090 8.209729 6.753231 8.098225 4.499148 6.726499 4.547235 4.332540 7.249367 8.965327 7.878462 7.401392 8.927190 8.657197 10.435547 11.174936 9.837076 6.795596 6.490482 5.121960 1.779961 1.808238 0.000000 C16H22O11 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.1645999999998 AuxInfo=1/0/N:27,23,22,25,26,17,24,19,18,20,21,15,13,12,14,16,11,8,7,9,10,6,3,2,4,5,1/CRV:7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:49OOOOOOO1O1O1O1O1CCCCCCC3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s2;s3s12;s4s12;s1s13;s1s5s14;s6s15;s2s7;s3s8;s4s9;s5s10;s18;s19;s6s11;s20;s21;s24;s12;s13;s14;s15;s16;s17;s17;s22;s22;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1665606 0.1511851 0.1156375 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= 109444 LenC2= 17886 LenP2D= 53844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.65D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 298 298 299 300 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1448.00437941653 -1447.55655135514 0.447828061389 -1448.35673087745 -0.800179522308 -1448.46018489017 -0.103454012717 -1448.65972689863 -0.199542008459 -1448.67222958268 -0.012502684055 -1448.67438227294 -0.002152690259 -1448.67466902300 -0.000286750061 -1448.67468889481 -0.000019871807 -1448.67482734768 -0.000138452876 -1448.67482571311 0.000001634569 -1448.67482867543 -0.000002962317 -1448.67483041920 -0.000001743765 -1448.67483057704 -0.000000157848 -1448.67483057966 -0.000000002618 -1448.67483058012 -0.000000000461 -1448.67483058010 0.000000000020 -1448.67483058024 -0.000000000132 -1448.67483058 18 1.442364237796e+03 -8.897300511009e+03 3.255534945473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 402653184 MDV= 402450011 LenX= 402450011 LenY= 402350974 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652376 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= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 2.48D+02 3.43D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 1.93D+02 2.17D+00. 147 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 5.23D-01 4.72D-02. 147 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 2.36D-04 1.05D-03. 109 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 2.27D-08 7.79D-06. 4 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 1.61D-12 9.33D-08. 2 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 1.03D-15 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 703 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.941 -7.134 221.255 11.364 -3.321 203.564 305.419 -15.394 366.209 14.130 -16.964 354.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10279.800S 2017-06-12T13:58:40.000+02:00 -18.82459 -18.82360 -18.81995 -18.81367 -18.80892 -18.79606 -18.77992 -18.77903 -18.77427 -18.77372 -18.76285 -10.04970 -10.04850 -10.04328 -10.04306 -10.03299 -10.02319 -9.99169 -9.99035 -9.98427 -9.97700 -9.96346 -9.92224 -9.91921 -9.91753 -9.91328 -9.91046 -1.03174 -1.02602 -1.02133 -1.01770 -1.01074 -0.97753 -0.95326 -0.94950 -0.94424 -0.93578 -0.93072 -0.76945 -0.75250 -0.71093 -0.70498 -0.70354 -0.68767 -0.68448 -0.65389 -0.62506 -0.59680 -0.58158 -0.54646 -0.53012 -0.52339 -0.51828 -0.49905 -0.49008 -0.47166 -0.45895 -0.45559 -0.45120 -0.44300 -0.44172 -0.43755 -0.43290 -0.42834 -0.42461 -0.42165 -0.41932 -0.41726 -0.41361 -0.40835 -0.40153 -0.39439 -0.38898 -0.38265 -0.37829 -0.37665 -0.37352 -0.36990 -0.36749 -0.36298 -0.35987 -0.35113 -0.34927 -0.34744 -0.33945 -0.33400 -0.32974 -0.32857 -0.31855 -0.31391 -0.30808 -0.29478 -0.28983 -0.28289 -0.26937 -0.26585 -0.25896 -0.25167 -0.24562 -0.24490 -0.24084 -0.23778 -0.22938 -0.06587 -0.06311 -0.05814 -0.05527 -0.04754 -0.00564 0.01879 0.04408 0.05064 0.07110 0.07486 0.08056 0.08678 0.09060 0.09739 0.09789 0.10110 0.10990 0.11230 0.11632 0.12161 0.12355 0.12668 0.12810 0.12995 0.13471 0.13690 0.14273 0.14741 0.15034 0.15196 0.15521 0.15746 0.15917 0.16261 0.16536 0.16592 0.16943 0.17109 0.17488 0.17870 0.18585 0.18850 0.19768 0.19830 0.20767 0.21435 0.22081 0.22660 0.22988 0.23574 0.24041 0.24127 0.24416 0.24597 0.25195 0.25578 0.25778 0.26122 0.26325 0.26610 0.27154 0.27483 0.28264 0.28393 0.28941 0.29385 0.31608 0.32525 0.33458 0.34107 0.34844 0.35519 0.36306 0.36960 0.37352 0.37574 0.38156 0.38418 0.39124 0.40803 0.41067 0.42545 0.43488 0.43881 0.45315 0.46210 0.47429 0.47583 0.48670 0.49224 0.49318 0.49666 0.50658 0.51286 0.52355 0.53666 0.53962 0.56172 0.56744 0.57626 0.59746 0.61769 0.62195 0.63077 0.63165 0.64327 0.64925 0.65971 0.66810 0.67612 0.69843 0.70430 0.71849 0.73153 0.73769 0.77026 0.77681 0.79798 0.80888 0.81498 0.82599 0.83395 0.83685 0.83882 0.85283 0.86005 0.86485 0.86967 0.87469 0.87751 0.88115 0.89362 0.90284 0.91355 0.92958 0.93252 0.94177 0.97226 0.97963 1.00071 1.00983 1.02260 1.03379 1.03953 1.04731 1.05829 1.06482 1.06712 1.07259 1.08164 1.08688 1.09012 1.09196 1.10613 1.11597 1.12572 1.12721 1.14242 1.16046 1.18337 1.18821 1.20482 1.22339 1.24114 1.26411 1.30200 1.30571 1.31441 1.32641 1.34287 1.39926 1.47301 1.60062 1.61968 1.62692 1.63632 1.67231 1.69208 1.70866 1.73263 1.79358 1.82603 1.89175 22.34789 22.35228 22.36243 22.36480 22.37223 22.41020 22.51693 22.55021 22.59429 22.59664 22.59776 22.59867 22.60622 22.61202 22.63682 22.66062 41.47606 41.49301 41.49869 41.50297 41.50757 41.50919 41.51367 41.51744 41.52971 41.54465 41.55879 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O 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 H H H H H H H H H H H H H H H H H H H H H H -0.217755 -0.257087 -0.290019 -0.273618 -0.265510 -0.251452 -0.250556 -0.226710 -0.231393 -0.227643 -0.246625 -0.166781 -0.058095 -0.091842 -0.054935 -0.106298 -0.335413 0.333951 0.316673 0.308788 0.338342 -0.761818 -0.772626 0.297459 -0.757275 -0.757826 -0.754539 0.323444 0.294629 0.289880 0.266871 0.300757 0.252448 0.249693 0.253185 0.248666 0.253704 0.243364 0.247830 0.276661 0.257554 0.249540 0.256494 0.250005 0.248844 0.251830 0.255287 0.245709 0.244210 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O O O O O O C C C C C C C C C C C C C C C C -0.217755 -0.257087 -0.290019 -0.273618 -0.265510 -0.251452 -0.250556 -0.226710 -0.231393 -0.227643 -0.246625 0.156663 0.236534 0.198038 0.211936 0.194459 0.166728 0.333951 0.316673 0.308788 0.338342 -0.006264 -0.004771 0.297459 0.006313 -0.007148 -0.009333 0.00000 1.19310818e-01 4.61944036e-01 1.76609592e+00 2.01940995e+02 -7.13416257e+00 2.21254610e+02 1.13638404e+01 -3.32149509e+00 2.03564429e+02 -7.6556 -6.4428 -4.9361 -0.0006 -0.0003 0.0003 3.7796 17.0877 24.4646 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.6000 17.0801 24.4456 25.3415 28.7708 32.2360 35.5883 40.0230 46.1769 50.7462 56.0665 61.8392 65.8054 68.7331 74.6898 81.9063 84.9212 104.9765 114.0014 130.9894 158.0874 162.8658 182.0696 185.1614 198.2325 218.3703 225.7058 253.6003 264.4747 279.7943 294.6233 341.1743 351.4744 381.1610 407.5486 430.0450 462.9121 483.6910 493.7448 509.6972 543.9187 551.8583 559.7261 561.0389 563.9142 570.0122 603.7955 605.5595 626.7440 633.5837 636.2504 665.0770 762.7115 779.1926 819.9704 825.2490 835.8757 857.8781 864.6819 885.3571 907.1814 933.2303 954.4393 967.3908 979.1694 987.7754 993.7918 996.6352 997.5553 1008.2434 1019.0891 1023.6504 1042.6820 1043.2487 1043.6284 1044.0570 1045.3108 1050.6606 1119.9715 1137.3685 1162.4914 1176.0127 1179.5714 1186.3948 1198.9829 1210.7937 1219.5256 1234.6014 1265.3770 1273.9941 1296.0400 1305.5293 1320.0218 1328.7949 1352.1576 1361.3819 1366.5117 1382.0953 1382.7473 1383.1217 1385.0649 1388.0959 1393.2121 1450.6812 1452.0389 1452.3911 1453.1708 1453.4775 1453.8572 1453.9402 1454.8155 1456.0605 1456.8954 1458.7792 1652.4970 1655.8810 1663.7635 1669.1458 1675.9740 3003.9408 3007.3184 3007.3250 3008.0462 3009.2059 3023.2839 3033.7858 3045.6715 3060.0972 3066.3126 3077.3899 3093.8821 3098.0633 3098.3775 3099.2505 3099.3816 3101.0962 3141.3374 3142.5550 3143.0585 3144.2291 3145.5236 4.0050 6.7596 2.2683 2.0954 2.7906 1.9076 3.6886 3.5777 1.2773 5.8300 4.1627 3.0526 2.6975 2.1930 1.4523 2.8290 4.2082 4.5256 1.0665 5.4314 6.6967 5.4478 7.5431 7.9827 9.6103 4.6395 4.0445 4.6799 3.5283 8.6314 4.9937 4.8101 3.9598 3.5859 3.9812 3.6465 4.0738 4.3844 4.7109 4.1408 3.7580 3.3266 3.2520 3.2585 3.0811 4.2194 5.4208 5.2881 5.7549 5.1989 4.9216 4.7083 5.0886 3.7266 5.6684 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