Gaussian 09 GINC-KIMIK2105 CBGUSER 000155192 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 368.2091999999997 0 1 AuxInfo=1/0/N:24,21,26,25,28,27,20,17,10,23,22,19,11,14,12,18,15,16,13,9,8,7,6,4,5,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:50OOOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;s1;;s2s10s12;s11;s4s9s10;s5s9s12;;s6s14s17;s3s17;s11s19;s10;s7s12;s8s14;s17;s22;s23;s2;s3;s20;s21;s21;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s4;s5;s6;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27314.inp" -scrdir="/scratch/" chk=000155192.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155192 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R50 R51 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 12 12 12 14 14 17 17 17 19 20 21 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 9 11 13 27 19 28 15 42 16 43 18 44 22 23 15 16 13 15 21 14 20 13 16 22 18 23 18 19 24 20 29 30 31 32 25 26 33 34 35 36 37 38 39 40 41 45 46 47 48 49 50 1.3838 1.363 1.3647 1.4252 1.3626 1.4261 1.3641 0.973 1.3644 0.9704 1.3648 0.9703 1.2448 1.245 1.3849 1.385 1.3949 1.3949 1.4953 1.395 1.3948 1.395 1.3949 1.4589 1.3949 1.4586 1.3949 1.395 1.4952 1.3948 1.0873 1.0953 1.095 1.0945 1.5227 1.5227 1.0954 1.0946 1.095 1.0929 1.0936 1.0929 1.0929 1.0936 1.0929 1.094 1.0935 1.0941 1.0934 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 19 15 16 18 1 1 15 13 13 15 1 1 14 13 13 16 2 2 10 11 11 18 4 4 9 5 5 9 18 18 19 6 6 14 3 3 17 11 11 19 10 10 10 30 30 31 7 7 12 8 8 14 17 17 17 33 33 34 22 22 22 36 36 37 23 23 23 39 39 40 2 2 2 45 45 46 3 3 3 48 48 49 1 2 3 4 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 11 27 28 42 43 44 15 16 16 15 21 21 14 20 20 16 22 22 10 12 12 18 23 23 9 10 10 9 12 12 19 24 24 14 17 17 17 20 20 19 29 29 30 31 32 31 32 32 12 25 25 14 26 26 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 45 46 47 46 47 47 48 49 50 49 50 50 117.6286 116.9381 117.0138 108.3778 110.894 110.9461 119.2782 119.2868 121.4349 119.9951 120.0349 119.9701 120.9693 119.0263 120.0044 120.0105 120.0042 119.9853 119.8402 120.1676 119.9921 119.9931 119.9454 120.0615 120.5021 120.2041 119.2939 120.3571 120.3694 119.2735 120.0039 120.0992 119.8969 120.1253 119.8733 120.0014 120.8218 119.1848 119.9934 120.0038 120.6861 119.306 111.5484 111.9816 110.0411 105.7923 108.5684 108.7519 121.2824 118.5992 120.1184 121.289 118.5818 120.1293 111.4665 110.0237 112.0346 108.6484 105.8548 108.6588 109.1855 110.468 109.1664 108.7298 110.4974 108.7882 109.1624 110.4718 109.1936 108.771 110.4838 108.7525 111.4561 108.1688 110.4404 108.5135 109.7088 108.4715 108.2421 110.3775 110.919 108.6125 108.6235 109.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 27 27 13 13 13 28 28 19 19 19 42 42 43 43 44 44 1 1 16 16 1 1 15 15 15 15 21 21 13 13 21 21 13 13 13 15 15 15 1 1 20 20 1 1 14 14 16 16 22 22 13 13 22 22 13 13 16 16 11 11 23 23 11 11 18 18 19 19 24 24 18 18 24 24 18 18 18 19 19 19 3 3 17 17 7 7 7 12 12 12 8 8 8 14 14 14 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 9 9 11 11 13 13 27 27 27 19 19 28 28 28 15 15 16 16 18 18 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 21 21 21 21 21 21 14 14 14 14 20 20 20 20 13 13 13 13 16 16 16 16 22 22 22 22 18 18 18 18 23 23 23 23 18 18 18 18 19 19 19 19 24 24 24 24 24 24 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 15 16 14 20 10 12 45 46 47 17 20 48 49 50 9 10 9 12 14 17 4 10 4 10 5 12 5 12 2 12 2 12 4 9 4 9 30 31 32 30 31 32 18 23 18 23 19 29 19 29 2 10 2 10 5 9 5 9 7 25 7 25 6 17 6 17 8 26 8 26 6 14 6 14 3 20 3 20 33 34 35 33 34 35 11 29 11 29 36 37 38 36 37 38 39 40 41 39 40 41 -119.987 60.0038 -120.0016 60.0854 -90.0253 90.0004 -53.1562 -172.3692 69.0644 89.9995 -89.9826 -178.1494 63.1052 -59.074 -0.0365 179.9662 178.7017 -1.319 1.7518 -178.2194 0.0031 -179.9996 -179.9875 0.0099 -0.0071 -179.9866 179.9835 0.0039 -179.983 -0.0086 0.0107 179.9851 179.9899 -0.0075 -0.0039 179.9988 -147.9103 -29.555 91.5269 32.0834 150.4387 -88.4793 -179.9275 0.0352 -0.0153 179.9474 179.9356 0.6752 0.0217 -179.2387 179.9968 0.0225 -0.0803 179.9453 -179.9997 -0.0201 0.0775 -179.943 -90.0259 90.0107 89.8969 -90.0665 -179.9728 -0.0016 0.0646 -179.9642 89.9689 -90.0004 -90.0684 89.9622 179.9833 0.012 -0.0043 -179.9756 -179.9876 -0.0056 0.0001 179.9821 -33.6223 86.9757 -152.0371 146.3901 -93.0119 27.9753 179.971 -0.7584 -0.0113 179.2593 -59.827 -179.3499 61.0673 120.1374 0.6144 -118.9684 -60.937 179.5016 59.9432 119.0332 -0.5283 -120.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 300 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 18999 LenP2D= 57858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.02D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00206 0.00515 0.00817 0.01096 0.01172 0.01308 0.01450 0.01559 0.01581 0.01648 0.01833 0.01896 0.01965 0.02019 0.02079 0.02080 0.02116 0.02130 0.02157 0.02167 0.02169 0.02179 0.02207 0.02214 0.02224 0.02273 0.02311 0.02399 0.02737 0.02885 0.03062 0.03263 0.06188 0.06820 0.07131 0.07177 0.07221 0.07334 0.07383 0.07416 0.10128 0.10187 0.10692 0.10716 0.11790 0.13573 0.14798 0.15444 0.15622 0.15786 0.15899 0.15950 0.15977 0.15998 0.16000 0.16001 0.16003 0.16005 0.16011 0.16020 0.16063 0.16085 0.16117 0.16163 0.16226 0.16541 0.17021 0.19471 0.21281 0.22638 0.23642 0.23892 0.24460 0.24772 0.24818 0.24922 0.24934 0.24970 0.24979 0.24996 0.25014 0.25060 0.25328 0.26035 0.26500 0.27094 0.27461 0.29228 0.30091 0.30463 0.30927 0.32700 0.32901 0.33282 0.33725 0.34173 0.34198 0.34222 0.34239 0.34262 0.34281 0.34287 0.34295 0.34339 0.34353 0.34381 0.34398 0.34417 0.34432 0.34505 0.34559 0.34975 0.35207 0.36073 0.37600 0.37996 0.40812 0.41669 0.41789 0.43196 0.44017 0.44893 0.45692 0.45920 0.46193 0.46850 0.47101 0.47202 0.48123 0.48266 0.49848 0.51780 0.52123 0.52326 0.52718 0.54717 0.54838 0.62445 0.71349 0.78731 0.82881 1.27151 1.39845 RFO step: Lambda=-3.08416324D-07. 1 2 3 0.00197699 0.00000199 0.00000000 0.00000147 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 2.68291 2.70199 2.67593 2.79301 2.67020 2.79164 2.62593 1.88256 2.58265 2.00968 2.59033 1.99422 2.46199 2.45654 2.66359 2.66650 2.66540 2.69121 2.86009 2.70125 2.63760 2.72503 2.74444 2.77949 2.74749 2.78209 2.69347 2.66933 2.85731 2.68280 2.06516 2.08390 2.08241 2.09213 2.85802 2.85619 2.08323 2.09244 2.08378 2.08099 2.08097 2.08942 2.08601 2.08587 2.08056 2.09254 2.07950 2.08842 2.07941 2.09152 2.08903 2.07029 2.00656 2.01333 1.89782 1.83503 1.85506 2.03776 2.12931 2.11174 2.04440 2.14856 2.08951 2.04600 2.09978 2.13504 2.05175 2.18967 2.04160 2.06628 2.06698 2.14903 2.03062 2.18498 2.06650 2.09178 2.06523 2.12616 2.06398 2.13661 2.08260 2.04431 2.08904 2.14895 2.09987 2.04476 2.13853 2.11699 2.02737 2.13644 2.07913 2.12685 2.07714 1.92263 1.92934 1.95409 1.90163 1.85765 1.89647 2.07148 2.03727 2.17425 2.07382 2.04937 2.15908 1.91708 1.95256 1.93194 1.85518 1.90878 1.89637 1.88556 1.94916 1.93340 1.94032 1.89900 1.85629 1.93394 1.93887 1.88843 1.85685 1.93163 1.91449 1.93134 1.84193 1.94176 1.92239 1.90846 1.91723 1.83990 1.92366 1.94990 1.92075 1.91815 1.91057 -2.01900 1.22209 -2.66908 0.54472 -1.34493 1.84077 -1.07136 3.13258 1.05397 1.28185 -1.93212 -3.10813 1.10295 -1.02528 -0.02648 3.12191 -3.12553 0.01485 0.00434 -3.12962 0.08803 -3.06061 3.13119 -0.01745 -0.07678 3.06598 -3.11472 0.02805 -3.12018 -0.02491 -0.01943 3.07583 -3.13351 0.01503 0.04749 -3.08716 -2.46345 -0.36085 1.75623 0.63628 2.73888 -1.42722 -3.00620 0.18667 0.06162 -3.02870 3.04874 -0.08122 -0.01687 3.13636 3.13087 0.03563 0.00923 -3.08602 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0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00005 -0.00006 0.00003 -0.00003 0.00000 0.00004 0.00000 -0.00005 0.00009 -0.00004 -0.00005 -0.00003 -0.00001 0.00015 -0.00006 0.00002 -0.00007 0.00007 -0.00020 0.00013 -0.00001 0.00004 -0.00005 -0.00002 0.00010 0.00000 0.00000 0.00000 -0.00007 -0.00001 -0.00001 0.00005 -0.00027 0.00014 0.00010 0.00019 -0.00020 -0.00001 0.00019 0.00018 -0.00036 -0.00004 -0.00003 0.00015 -0.00005 0.00002 -0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00025 0.00015 0.00086 0.00087 0.00177 0.00168 -0.00003 0.00008 0.00007 -0.00179 -0.00187 0.00043 0.00045 0.00043 -0.00010 0.00023 -0.00013 -0.00018 -0.00012 0.00002 0.00007 -0.00027 0.00016 -0.00018 0.00012 0.00016 0.00001 0.00006 -0.00009 0.00001 -0.00045 -0.00034 -0.00019 0.00014 0.00015 0.00048 -0.00184 -0.00193 -0.00193 -0.00219 -0.00229 -0.00229 -0.00004 0.00019 -0.00005 0.00018 0.00013 0.00009 0.00013 0.00009 -0.00002 -0.00012 -0.00027 -0.00037 0.00013 0.00009 0.00036 0.00032 -0.00043 -0.00054 -0.00068 -0.00078 0.00006 -0.00009 -0.00016 -0.00031 -0.00005 0.00030 0.00018 0.00054 0.00000 0.00015 0.00000 0.00015 -0.00015 -0.00007 -0.00016 -0.00007 0.00059 0.00064 0.00061 0.00059 0.00064 0.00061 0.00001 0.00005 -0.00006 -0.00002 0.00103 0.00138 0.00123 0.00114 0.00149 0.00133 -0.00207 -0.00230 -0.00174 -0.00242 -0.00265 -0.00209 -0.00002 -0.00009 -0.00019 -0.00004 -0.00020 0.00004 0.00003 0.00000 -0.00012 0.00096 0.00014 -0.00050 0.00018 -0.00002 0.00000 -0.00005 0.00008 -0.00008 0.00002 -0.00007 0.00005 0.00003 0.00016 -0.00001 -0.00007 -0.00002 -0.00006 0.00008 0.00004 -0.00003 0.00001 -0.00001 0.00005 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00006 0.00004 -0.00014 -0.00020 0.00012 0.00011 0.00000 0.00001 -0.00006 -0.00001 0.00000 -0.00002 -0.00022 0.00047 0.00024 -0.00002 -0.00028 0.00052 0.00005 -0.00010 0.00005 -0.00004 0.00003 -0.00002 0.00013 -0.00009 -0.00005 0.00002 -0.00009 0.00007 0.00033 -0.00032 -0.00001 0.00005 -0.00016 0.00011 -0.00012 0.00006 0.00006 0.00010 -0.00001 -0.00009 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00005 -0.00002 -0.00005 0.00003 -0.00005 0.00002 -0.00009 0.00000 0.00022 -0.00001 0.00001 -0.00014 -0.00003 -0.00022 0.00024 -0.00004 0.00018 -0.00013 -0.00010 0.00014 -0.00001 -0.00002 0.00005 -0.00006 0.00001 -0.00008 0.00012 -0.00053 0.00024 0.00024 0.00040 -0.00043 0.00001 0.00049 0.00022 -0.00070 -0.00014 -0.00010 0.00027 -0.00001 0.00003 -0.00004 -0.00007 -0.00008 0.00000 0.00006 0.00007 0.00003 -0.00008 -0.00009 0.00101 0.00125 0.00212 0.00213 -0.00006 0.00009 0.00006 -0.00240 -0.00258 0.00085 0.00087 0.00089 -0.00036 0.00004 -0.00023 -0.00019 -0.00035 -0.00015 0.00025 -0.00016 0.00025 -0.00017 0.00020 0.00017 0.00020 0.00017 -0.00001 -0.00003 -0.00076 -0.00078 -0.00031 0.00009 0.00041 0.00082 -0.00231 -0.00238 -0.00240 -0.00308 -0.00315 -0.00318 0.00032 0.00033 0.00008 0.00008 -0.00020 -0.00041 0.00005 -0.00016 0.00003 0.00004 -0.00012 -0.00011 -0.00013 -0.00010 0.00000 0.00003 0.00005 0.00020 -0.00010 0.00006 0.00005 -0.00016 0.00003 -0.00018 0.00066 0.00029 0.00067 0.00030 -0.00008 0.00012 -0.00027 -0.00007 -0.00019 0.00001 0.00001 0.00020 0.00075 0.00075 0.00076 0.00055 0.00055 0.00056 0.00009 0.00029 -0.00009 0.00011 0.00060 0.00130 0.00097 0.00044 0.00115 0.00082 -0.00210 -0.00270 -0.00158 -0.00174 -0.00234 -0.00122 2.68288 2.70190 2.67574 2.79297 2.67000 2.79167 2.62596 1.88256 2.58253 2.01064 2.59046 1.99372 2.46218 2.45652 2.66359 2.66645 2.66548 2.69113 2.86011 2.70117 2.63766 2.72506 2.74460 2.77947 2.74742 2.78206 2.69341 2.66941 2.85735 2.68278 2.06518 2.08388 2.08246 2.09215 2.85800 2.85620 2.08324 2.09245 2.08379 2.08105 2.08101 2.08928 2.08581 2.08599 2.08067 2.09254 2.07951 2.08836 2.07941 2.09152 2.08901 2.07007 2.00702 2.01357 1.89780 1.83475 1.85558 2.03781 2.12920 2.11179 2.04436 2.14859 2.08949 2.04613 2.09968 2.13498 2.05178 2.18958 2.04167 2.06660 2.06666 2.14902 2.03067 2.18482 2.06660 2.09165 2.06529 2.12622 2.06408 2.13660 2.08251 2.04431 2.08906 2.14892 2.09989 2.04473 2.13854 2.11704 2.02736 2.13640 2.07916 2.12681 2.07716 1.92254 1.92934 1.95431 1.90162 1.85766 1.89633 2.07145 2.03705 2.17449 2.07378 2.04955 2.15895 1.91698 1.95270 1.93193 1.85516 1.90883 1.89631 1.88557 1.94908 1.93352 1.93979 1.89924 1.85654 1.93434 1.93843 1.88843 1.85734 1.93185 1.91379 1.93119 1.84183 1.94203 1.92238 1.90849 1.91719 1.83982 1.92358 1.94989 1.92081 1.91822 1.91059 -2.01908 1.22200 -2.66807 0.54597 -1.34281 1.84291 -1.07141 3.13267 1.05403 1.27944 -1.93470 -3.10728 1.10381 -1.02439 -0.02684 3.12195 -3.12576 0.01465 0.00399 -3.12977 0.08828 -3.06077 3.13144 -0.01761 -0.07658 3.06616 -3.11452 0.02822 -3.12018 -0.02494 -0.02019 3.07505 -3.13382 0.01512 0.04790 -3.08634 -2.46576 -0.36322 1.75383 0.63319 2.73574 -1.43040 -3.00588 0.18700 0.06169 -3.02861 3.04854 -0.08163 -0.01682 3.13620 3.13090 0.03566 0.00911 -3.08614 3.10665 -0.03614 -0.05304 3.08737 -3.10629 0.05673 0.05500 -3.06517 3.09443 -0.05543 -0.09481 3.03851 -3.07518 0.11349 0.11866 -2.97585 3.13782 0.00425 -0.04779 3.10182 3.10937 0.04492 0.01343 -3.05102 -0.60195 1.45391 -2.71154 2.49286 -1.73447 0.38327 -3.10785 0.02265 -0.03969 3.09081 -0.16626 -2.30461 1.91253 2.95429 0.81594 -1.25010 -2.23843 1.98400 -0.11733 0.85669 -1.20406 2.97779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000027 0.007427 0.001977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.446944e-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 R50 R51 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 12 12 12 14 14 17 17 17 19 20 21 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 9 11 13 27 19 28 15 42 16 43 18 44 22 23 15 16 13 15 21 14 20 13 16 22 18 23 18 19 24 20 29 30 31 32 25 26 33 34 35 36 37 38 39 40 41 45 46 47 48 49 50 1.4197 1.4298 1.416 1.478 1.413 1.4773 1.3896 0.9962 1.3667 1.0635 1.3707 1.0553 1.3028 1.2999 1.4095 1.4111 1.4105 1.4241 1.5135 1.4294 1.3958 1.442 1.4523 1.4708 1.4539 1.4722 1.4253 1.4125 1.512 1.4197 1.0928 1.1028 1.102 1.1071 1.5124 1.5114 1.1024 1.1073 1.1027 1.1012 1.1012 1.1057 1.1039 1.1038 1.101 1.1073 1.1004 1.1051 1.1004 1.1068 1.1055 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-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 9 13 19 15 16 18 1 1 15 13 13 15 1 1 14 13 13 16 2 2 10 11 11 18 4 4 9 5 5 9 18 18 19 6 6 14 3 3 17 11 11 19 10 10 10 30 30 31 7 7 12 8 8 14 17 17 17 33 33 34 22 22 22 36 36 37 23 23 23 39 39 40 2 2 2 45 45 46 3 3 3 48 48 49 1 2 3 4 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 11 27 28 42 43 44 15 16 16 15 21 21 14 20 20 16 22 22 10 12 12 18 23 23 9 10 10 9 12 12 19 24 24 14 17 17 17 20 20 19 29 29 30 31 32 31 32 32 12 25 25 14 26 26 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 45 46 47 46 47 47 48 49 50 49 50 50 118.6191 114.9672 115.3554 108.737 105.1395 106.2869 116.7551 122.0004 120.9939 117.1356 123.1034 119.7199 117.2273 120.3084 122.3286 117.5569 125.4588 116.9751 118.3888 118.4293 123.1303 116.3458 125.1899 118.4015 119.85 118.3289 121.8199 118.2571 122.4187 119.3242 117.1301 119.6935 123.1256 120.3139 117.1559 122.5287 121.2944 116.16 122.4093 119.1254 121.8598 119.0115 110.1586 110.5431 111.961 108.9551 106.4355 108.6596 118.6872 116.727 124.5753 118.821 117.4201 123.7059 109.8406 111.8733 110.6921 106.294 109.3651 108.6542 108.0347 111.6786 110.7756 111.1723 108.8047 106.3577 110.8066 111.0888 108.1989 106.3896 110.6743 109.6921 110.6576 105.535 111.2549 110.145 109.3467 109.8493 105.4183 110.2175 111.7208 110.051 109.9017 109.4675 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 11 11 9 9 27 27 13 13 13 28 28 19 19 19 42 42 43 43 44 44 1 1 16 16 1 1 15 15 15 15 21 21 13 13 21 21 13 13 13 15 15 15 1 1 20 20 1 1 14 14 16 16 22 22 13 13 22 22 13 13 16 16 11 11 23 23 11 11 18 18 19 19 24 24 18 18 24 24 18 18 18 19 19 19 3 3 17 17 7 7 7 12 12 12 8 8 8 14 14 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 9 9 11 11 13 13 27 27 27 19 19 28 28 28 15 15 16 16 18 18 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 21 21 21 21 21 21 14 14 14 14 20 20 20 20 13 13 13 13 16 16 16 16 22 22 22 22 18 18 18 18 23 23 23 23 18 18 18 18 19 19 19 19 24 24 24 24 24 24 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 15 16 14 20 10 12 45 46 47 17 20 48 49 50 9 10 9 12 14 17 4 10 4 10 5 12 5 12 2 12 2 12 4 9 4 9 30 31 32 30 31 32 18 23 18 23 19 29 19 29 2 10 2 10 5 9 5 9 7 25 7 25 6 17 6 17 8 26 8 26 6 14 6 14 3 20 3 20 33 34 35 33 34 35 11 29 11 29 36 37 38 36 37 38 39 40 41 39 40 -115.6803 70.0205 -152.9269 31.2102 -77.059 105.4686 -61.3842 179.4838 60.3878 73.4443 -110.7022 -178.0829 63.1942 -58.7443 -1.5174 178.8724 -179.0798 0.8508 0.2485 -179.314 5.0437 -175.3601 179.4041 -0.9997 -4.3992 175.6679 -178.46 1.6071 -178.7729 -1.4272 -1.1134 176.2323 -179.5367 0.8612 2.7208 -176.8813 -141.1456 -20.6751 100.6245 36.456 156.9265 -81.7739 -172.2427 10.6955 3.5304 -173.5315 174.6797 -4.6537 -0.9664 179.7002 179.3859 2.0412 0.5286 -176.8161 178.0055 -2.0646 -3.0389 176.891 -177.9799 3.2386 3.1569 -175.6247 177.2952 -3.1665 -5.4343 174.104 -176.2331 6.4856 6.7602 -170.5211 179.7886 0.2365 -2.7229 177.7251 178.1642 2.5731 0.7693 -174.8218 -34.5322 83.2599 -155.4032 142.7988 -99.4091 21.9279 -178.0719 1.2807 -2.2689 177.0837 -9.5601 -132.1194 109.5242 169.2432 46.6839 -71.6725 -128.1319 113.8296 -6.6317 49.1848 -68.8537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.2091999999997 AuxInfo=1/0/N:24,21,26,25,28,27,20,17,10,23,22,19,11,14,12,18,15,16,13,9,8,7,6,4,5,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:50OOOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;s1;;s2s10s12;s11;s4s9s10;s5s9s12;;s6s14s17;s3s17;s11s19;s10;s7s12;s8s14;s17;s22;s23;s2;s3;s20;s21;s21;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s4;s5;s6;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.518399 0.000000 4.754864 7.875317 0.000000 2.754180 4.779779 5.799462 0.000000 2.751610 4.785991 5.585289 4.771957 0.000000 4.791318 9.289173 4.786298 7.392185 4.773014 0.000000 5.535026 3.372035 8.306282 6.348098 3.374009 7.992596 0.000000 3.386011 7.292530 6.347764 6.041076 2.681982 3.372091 5.525719 0.000000 1.383795 4.134605 5.174048 2.386690 2.385315 5.754065 4.480713 4.024561 0.000000 3.661143 2.388037 6.498969 2.391847 4.154298 8.061897 4.495570 6.270545 2.398772 0.000000 1.363021 6.268271 3.653538 3.749911 2.878003 3.663101 6.063127 3.231084 2.349908 4.592321 0.000000 3.661138 2.392042 6.403869 4.153619 2.394125 6.991311 2.358816 4.949308 2.398620 2.415988 4.262894 0.000000 4.153657 1.364746 6.826835 3.662995 3.664794 8.058459 3.232376 6.097310 2.769862 1.394890 4.935778 1.394963 0.000000 2.400135 7.261287 4.152473 5.047244 3.068845 2.391487 6.440186 2.358709 3.436961 5.792853 1.394986 5.043741 5.952576 0.000000 2.388985 3.660782 5.681057 1.364068 3.658780 6.999363 5.008587 5.364787 1.384891 1.394909 3.410104 2.789556 2.415977 4.657117 0.000000 2.389166 3.663557 5.572340 3.659645 1.364387 5.733889 3.231200 3.735968 1.384979 2.789930 2.951816 1.394934 2.416249 3.684079 2.415931 0.000000 4.152578 8.291946 2.398050 6.220569 4.628649 2.388463 7.808243 4.496669 4.943319 6.942262 2.789689 6.281926 7.095005 2.416015 5.931008 5.142699 0.000000 3.667923 8.213321 3.666536 6.147450 3.998595 1.364784 7.319830 3.233281 4.611918 6.863647 2.416003 6.007036 6.958562 1.394871 5.784680 4.737040 1.394883 0.000000 3.652611 7.437986 1.362648 5.223309 4.504559 3.661206 7.500456 5.009715 4.259897 5.977341 2.415976 5.674284 6.266556 2.789918 5.011765 4.646464 1.394974 2.416135 0.000000 2.376620 6.371224 2.378247 3.868638 3.704118 4.154565 6.644861 4.495160 2.947839 4.709207 1.394829 4.642536 5.126612 2.416104 3.652968 3.566925 2.415975 2.789783 1.394846 0.000000 4.892011 2.824589 7.391407 2.830533 5.649624 9.413224 5.644515 7.701803 3.770349 1.495330 5.841667 3.785880 2.503947 7.118314 2.503147 4.285260 8.139544 8.169055 7.050397 5.800484 0.000000 4.860650 2.811569 7.196273 5.612508 2.815181 7.417447 1.244838 5.333608 3.735859 3.751093 5.271945 1.458891 2.471768 5.796433 4.248447 2.471509 6.921541 6.607262 6.488841 5.661175 4.975058 0.000000 2.826050 7.586482 5.611023 5.541645 3.151148 2.811680 6.320137 1.244963 3.832723 6.213314 2.470775 5.300716 6.294001 1.458568 5.106872 3.946292 3.751254 2.472121 4.248485 3.750361 7.573119 5.945313 0.000000 5.647712 9.536100 2.841199 7.635026 5.905611 2.826628 8.963626 5.646529 6.401227 8.313517 4.284851 7.567826 8.405648 3.786236 7.361670 6.508091 1.495164 2.504604 2.502135 3.784534 9.479299 8.067710 4.976108 0.000000 5.694059 3.532453 6.967897 6.511853 3.536987 7.558935 2.383857 6.050861 4.657560 4.671154 5.789702 2.583836 3.424038 6.253528 5.183284 3.424212 6.877796 6.782206 6.459190 5.901760 5.800351 1.522663 6.628631 7.815837 0.000000 3.547500 8.640625 6.509519 5.973095 4.514887 3.533299 7.514322 2.383816 4.735552 7.046176 3.423109 6.474779 7.323248 2.583767 5.827625 5.122065 4.670839 3.424304 5.182502 4.669848 8.282343 7.230355 1.522740 5.801207 8.044096 0.000000 6.293810 1.425184 9.171467 5.497577 5.504612 10.182548 3.465468 7.816913 4.946363 3.223937 7.205993 3.228086 2.378228 8.121134 4.460327 4.463379 9.410400 9.179729 8.633165 7.497885 3.420685 3.414979 8.225093 10.704130 4.368908 9.170136 0.000000 5.470842 7.574288 1.426065 6.382213 5.725357 5.508277 8.035263 6.908744 5.575739 6.592051 4.453382 6.279503 6.701689 4.965260 6.043169 5.700973 3.236579 4.469277 2.378175 3.214833 7.465232 6.867746 6.386309 3.442360 6.358633 7.484103 8.938659 0.000000 2.623692 5.876116 2.602784 3.216671 4.144825 5.241741 6.703069 5.322338 2.845491 4.098901 2.162340 4.501699 4.693463 3.406002 3.132450 3.644016 3.396608 3.876977 2.147675 1.087300 5.009102 5.651163 4.630804 4.648593 5.905638 5.477284 7.052523 3.278519 0.000000 4.943458 3.809707 7.041472 2.510067 6.135421 9.444162 6.570814 8.036433 4.029319 2.153810 5.809359 4.527955 3.364369 7.159087 2.672672 4.796632 8.000526 8.147501 6.819491 5.601481 1.095328 5.804283 7.740242 9.306467 6.527579 8.362180 4.507330 7.210164 4.694516 0.000000 5.731739 2.489016 7.771647 3.831000 6.145581 10.050022 5.708295 8.408075 4.522425 2.158882 6.566632 4.042491 2.670877 7.833402 3.375832 4.803996 8.679851 8.801771 7.556450 6.402484 1.094988 5.012903 8.352818 9.949347 5.643249 9.173451 3.152455 7.652936 5.579233 1.746872 0.000000 5.310435 3.230973 8.303976 3.196090 6.111839 9.982756 5.875169 7.995401 4.246364 2.134399 6.415589 4.276620 3.029738 7.634828 3.007020 4.772440 8.887071 8.786374 7.864495 6.552944 1.094494 5.415024 7.912376 10.278050 6.422215 8.491712 3.367204 8.460140 5.826915 1.777966 1.779735 0.000000 6.138081 10.379899 3.816472 8.278874 6.455659 2.519317 9.610920 5.733626 7.036976 9.092208 4.796301 8.311678 9.204947 4.045870 8.059869 7.168032 2.152677 2.680226 3.357080 4.522686 10.287686 8.800288 5.024016 1.095361 8.627895 5.642046 11.488732 4.525696 5.455660 10.116848 10.821911 11.028848 0.000000 6.109954 9.478304 3.266820 8.132758 5.885960 3.172034 8.721922 5.835521 6.691063 8.514673 4.771637 7.520919 8.436055 4.253554 7.696237 6.580320 2.134114 2.997562 3.038340 4.282358 9.723769 7.834302 5.378927 1.094601 7.406206 6.383354 10.659783 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3.890416 4.317368 4.259097 3.742651 5.198604 5.490276 5.637632 0.000000 4.762459 10.196908 5.664915 7.095163 5.860062 1.055298 8.162745 1.492043 6.062783 8.465612 3.828577 7.989175 8.804346 2.412728 7.127711 6.545514 3.251622 1.950371 4.371695 4.619329 9.629680 8.691287 2.224691 3.848010 10.190413 3.665642 11.034407 6.293055 5.698132 9.454014 10.495547 10.009179 3.501836 4.113377 4.871665 10.538593 10.570628 10.748980 4.278081 4.296043 3.912133 6.196735 6.705017 0.000000 6.345580 2.136676 9.464196 5.758991 5.463744 10.990701 4.631169 10.041611 5.058332 3.607707 7.466260 3.329204 2.744144 8.599332 4.685682 4.505622 10.028682 9.822180 9.014136 7.688526 4.053241 3.536557 8.801030 11.465548 3.282469 7.845476 1.107324 9.907081 7.033108 5.147249 3.870189 4.014257 12.156215 11.795194 11.710844 4.232895 3.478417 2.489138 7.001397 7.519687 8.507178 6.478120 5.248818 10.833181 0.000000 7.437601 2.065579 9.888853 6.388230 6.684662 12.092647 5.681123 11.396049 6.061771 4.077576 8.452886 4.276833 3.333598 9.718670 5.428004 5.606377 10.842950 10.838500 9.678816 8.416403 4.009387 4.442427 10.118240 12.214609 3.749002 9.303407 1.100425 10.294610 7.585043 5.037035 3.359093 4.101409 12.971928 12.578917 12.307215 4.673049 3.428498 3.092112 8.491178 8.925793 10.058748 7.249757 6.448756 12.052997 1.810087 0.000000 6.317447 2.142450 9.324574 4.959038 6.177628 11.151622 5.848734 10.307163 5.050365 2.938722 7.482855 3.936941 2.744882 8.718898 4.200417 4.960389 10.057379 9.926839 8.961321 7.609471 2.711660 4.639769 9.032016 11.486795 4.529527 8.159678 1.105143 9.964554 6.847043 3.793893 2.461514 2.487829 12.133912 11.967279 11.620878 5.588038 4.353754 3.980279 7.484898 7.625462 8.915310 5.834084 6.218224 11.041213 1.805082 1.805033 0.000000 6.666864 8.629177 2.063375 7.577327 6.657581 6.394083 7.593352 8.172651 6.695156 7.773454 5.558655 7.312112 7.801582 6.109765 7.225104 6.746470 4.101260 5.453747 3.332176 4.260541 8.597785 7.696167 7.539429 4.050938 8.545635 8.506597 10.065058 1.100379 4.205657 8.227335 8.817501 9.598637 5.084039 4.141932 3.409528 8.752256 8.230375 9.542855 8.229824 8.768640 9.451565 7.377550 6.987732 7.295060 10.416207 10.627808 10.377820 0.000000 5.543494 7.513337 2.130112 6.863844 5.021817 5.743079 5.896687 7.166946 5.489306 6.803917 4.507890 5.897439 6.625357 5.106110 6.256220 5.289471 3.613298 4.700558 2.754724 3.365240 7.863873 6.146964 6.438274 4.046782 7.095588 7.253386 8.915538 1.106784 3.367995 7.699854 8.112761 8.825097 5.141559 3.986137 3.877382 7.244329 6.944236 8.099517 6.823124 7.622228 8.174043 6.670890 5.266780 6.498546 9.121269 9.529241 9.322031 1.808569 0.000000 6.257653 9.151410 2.147821 7.767502 6.164882 4.968479 7.383867 6.892602 6.571804 8.161116 4.962218 7.414075 8.151935 5.127379 7.392534 6.579498 2.952688 4.236356 2.744416 3.944472 9.194051 7.749199 6.452631 2.706525 8.802552 7.567310 10.518905 1.105466 4.326970 8.904784 9.561667 10.104382 3.786972 2.490897 2.436283 8.938228 8.710283 9.782258 7.359093 8.007734 8.397452 7.378634 6.547716 5.896927 10.697208 11.196355 10.843103 1.805839 1.806254 0.000000 0.2728025 0.1006888 0.0958776 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 310 311 312 312 312 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 18529 LenP2D= 56209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.22D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 308 308 308 310 310 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1374.75695836909 -1374.94051220161 -0.183553832514 -1375.09240958198 -0.151897380373 -1373.99206915288 1.100340429105 -1375.20653498545 -1.214465832572 -1375.29582915464 -0.089294169186 -1375.30534408454 -0.009514929904 -1375.30585951189 -0.000515427353 -1375.30592975346 -0.000070241569 -1375.30595489727 -0.000025143812 -1375.30609515184 -0.000140254566 -1375.30609518157 -0.000000029728 -1375.30609571980 -0.000000538229 -1375.30609594044 -0.000000220641 -1375.30609600184 -0.000000061407 -1375.30609600399 -0.000000002141 -1375.30609600420 -0.000000000218 -1375.30609600427 -0.000000000069 -1375.30609600430 -0.000000000031 -1375.30609600 19 1.371263545645e+03 -8.791564383655e+03 3.258182020135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403539589. IVT= 338114 IEndB= 338114 NGot= 2818572288 MDV= 1432196600 LenX= 1432196600 LenY= 1432091183 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89596284e-01 5.63845109e-01 -3.42325608e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008050114 -0.020576584 0.043795022 -0.010324405 0.022802831 -0.029642117 0.018211344 0.030511943 0.014627533 -0.008349197 0.015524671 0.016341270 0.023788096 -0.002221441 0.006503782 0.027220596 -0.000825718 -0.014876693 -0.013728980 -0.028884603 0.001444667 -0.006309164 -0.020839238 -0.017876494 0.006558710 -0.007140254 -0.010558536 -0.014087045 0.016265329 0.011160021 0.029039129 0.020935839 -0.023275366 0.000160704 0.009089953 0.006012302 0.020415701 -0.006018353 0.015340126 -0.004836320 0.009306902 0.009401078 -0.008633922 -0.003230247 -0.010137205 -0.019340984 0.003918101 -0.009040705 0.023741842 0.005932522 -0.012939538 -0.017415172 0.014006704 0.009986941 -0.012687196 -0.024245622 0.007150908 -0.009375427 0.007996448 0.005329296 -0.001831405 0.009441151 0.001980652 -0.004429048 0.003856542 -0.028574253 -0.003886377 -0.024507653 0.017836816 0.010253268 0.001917520 0.000341187 0.006472755 0.009281594 0.011912343 0.004182881 0.016113191 -0.000529396 -0.017139298 -0.011519938 0.005425169 -0.005633134 0.006031466 -0.012776903 -0.004234729 0.003425744 0.001220894 0.003643433 0.000130068 0.006124661 -0.004752935 -0.002190278 -0.005257953 -0.005607756 -0.000316339 0.007224642 0.002181661 -0.006576592 -0.001888317 0.002892378 -0.000918792 -0.008555901 -0.003520206 0.006442943 -0.000216611 0.001180077 -0.004895160 -0.007858851 0.002484927 0.006001081 -0.001360472 -0.004777730 -0.001418593 -0.005240750 -0.003894928 -0.005530220 0.003076638 0.003659764 0.003156168 0.005384814 0.002214993 -0.008736379 0.001137303 0.018100982 -0.004422055 0.007735421 -0.002608174 -0.011792211 -0.013386065 -0.002049947 -0.017855827 0.001839965 0.002421024 -0.008469334 -0.000430187 -0.002798225 0.003393120 -0.003990332 -0.002809627 -0.000798139 0.009429637 0.002395011 0.004970303 0.001638548 -0.009449023 -0.001728681 -0.002471386 0.001341192 -0.004793879 -0.008517604 0.043795022 0.011969895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1375.41326494315 -1375.41329034036 -0.000025397210 -1375.41328690757 0.000003432789 -1375.41329085297 -0.000003945398 -1375.41329094920 -0.000000096236 -1375.41329096756 -0.000000018360 -1375.41329096857 -0.000000001008 -1375.41329096881 -0.000000000234 -1375.41329096872 0.000000000085 -1375.41329097 9 1.369088897094e+03 -8.634271489128e+03 3.180692315004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403539589. IVT= 338114 IEndB= 338114 NGot= 2818572288 MDV= 1432196600 LenX= 1432196600 LenY= 1432091183 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828045 -18.819541 -18.800723 -18.786906 -18.785297 -18.777272 -18.771249 -18.765987 -10.012448 -10.001137 -9.999268 -9.997905 -9.990858 -9.989831 -9.981115 -9.980520 -9.974763 -9.965619 -9.949470 -9.941328 -9.936734 -9.929013 -9.918231 -9.911461 -9.905655 -9.903938 -9.892292 -9.887736 -1.017345 -0.994800 -0.986981 -0.977159 -0.976400 -0.961089 -0.952172 -0.940466 -0.803692 -0.787364 -0.729974 -0.728604 -0.706203 -0.698229 -0.680963 -0.667738 -0.659969 -0.643280 -0.633675 -0.617539 -0.601688 -0.583521 -0.567403 -0.548696 -0.532822 -0.522617 -0.514544 -0.489086 -0.483980 -0.476963 -0.464399 -0.459739 -0.449703 -0.437735 -0.433057 -0.422852 -0.418870 -0.413614 -0.410960 -0.405831 -0.400912 -0.397780 -0.395831 -0.388163 -0.386698 -0.378368 -0.375185 -0.374016 -0.371044 -0.361509 -0.358887 -0.354378 -0.352771 -0.347316 -0.344655 -0.337576 -0.334411 -0.333353 -0.329353 -0.322822 -0.319173 -0.314860 -0.311082 -0.305422 -0.300806 -0.275039 -0.267760 -0.245838 -0.236852 -0.229993 -0.223177 -0.218570 -0.215990 -0.209114 -0.195747 -0.107749 -0.096186 -0.048675 -0.032725 -0.019075 -0.011227 0.003450 0.026230 0.041767 0.060137 0.069284 0.073370 0.082160 0.089887 0.093486 0.104555 0.106724 0.111376 0.112067 0.113833 0.121045 0.126588 0.131203 0.138328 0.139067 0.146043 0.149152 0.150667 0.153586 0.157274 0.159618 0.165131 0.170221 0.170460 0.174486 0.177170 0.179610 0.186413 0.191677 0.194818 0.198696 0.203532 0.207566 0.211097 0.214984 0.226310 0.228593 0.231676 0.234060 0.238981 0.243727 0.248177 0.253588 0.260020 0.262785 0.267827 0.272470 0.275690 0.278485 0.280520 0.286041 0.289259 0.299107 0.300368 0.305542 0.310350 0.314772 0.319410 0.326934 0.330608 0.344106 0.345477 0.348590 0.351865 0.354897 0.365907 0.369211 0.373783 0.379990 0.385955 0.392382 0.398722 0.404741 0.407601 0.410910 0.417197 0.419148 0.420939 0.432408 0.434162 0.439311 0.448355 0.452591 0.459406 0.460113 0.464785 0.481139 0.487701 0.503902 0.521069 0.521764 0.531862 0.540387 0.543945 0.551893 0.556814 0.564786 0.572127 0.580096 0.585263 0.598513 0.604797 0.608838 0.626677 0.649770 0.673486 0.686787 0.699079 0.707588 0.727681 0.735070 0.737781 0.745679 0.752439 0.761449 0.768559 0.782024 0.794098 0.825794 0.834268 0.836849 0.848659 0.863967 0.871737 0.878191 0.884739 0.890539 0.891698 0.903389 0.909792 0.914354 0.919933 0.925359 0.936626 0.953970 0.960001 0.979763 0.984848 0.995692 1.001299 1.029285 1.042684 1.049318 1.060041 1.062002 1.076931 1.083168 1.086740 1.089283 1.091813 1.098394 1.108893 1.112708 1.119324 1.137266 1.140402 1.143506 1.154115 1.157364 1.164916 1.169372 1.175547 1.183152 1.187409 1.200057 1.218220 1.222217 1.231888 1.246975 1.287293 1.319688 1.329809 1.335980 1.369648 1.406749 1.648227 1.660755 1.697479 1.703486 1.763232 1.785067 1.810984 1.854603 22.248784 22.294186 22.498624 22.503942 22.506409 22.518193 22.563445 22.582413 22.588049 22.598438 22.619402 22.628322 22.637958 22.646228 22.673378 22.688211 22.700478 22.716606 22.791964 22.799426 41.494906 41.522853 41.528953 41.536073 41.543581 41.555000 41.570268 41.588324 29.115821 29.116297 29.117222 29.115486 29.117370 29.116864 29.115623 29.116878 15.957077 15.956973 15.954203 15.954502 15.955509 15.955388 15.953361 15.955268 15.955960 15.958499 15.958665 15.952965 15.953630 15.952534 15.953601 15.952068 15.954321 15.955876 15.954190 15.955928 2.440916 2.553172 2.541015 2.509750 2.433284 2.513139 2.716421 2.701442 1.685139 1.668570 1.681221 1.745025 1.787288 1.661012 1.560858 1.578527 1.624239 1.619542 1.631337 1.638924 1.727469 1.748888 1.758858 1.674208 1.666882 1.841005 1.694940 1.776281 1.572741 1.544400 1.727954 1.651322 1.752885 1.624847 1.224810 1.716046 1.688355 1.212924 1.247905 1.323904 1.227633 1.257266 1.271690 1.694369 1.322663 1.384461 1.533458 1.490225 1.347800 1.480860 1.439216 1.493780 1.448635 1.351653 1.518265 1.684127 1.713131 1.548239 1.947151 1.758924 1.941523 1.898677 1.709100 1.820577 2.192594 1.926142 1.993606 2.294807 2.109072 2.482195 1.896120 2.176066 2.159841 1.803473 1.727585 2.008476 1.980261 1.817254 1.741356 1.865580 1.843002 2.177584 1.975245 1.968339 1.912736 1.386766 1.971395 1.350205 1.640436 1.755581 1.315521 1.824836 1.317749 1.540738 1.338535 1.472571 1.508337 1.297291 1.346579 1.042946 1.470073 1.700226 1.378270 1.292861 1.203316 1.792339 1.467290 1.356242 1.554575 1.774048 1.668717 1.560482 1.667840 1.901455 1.512341 1.710601 1.686666 2.034418 1.952350 2.131565 1.499476 1.288783 1.550264 1.485791 1.246331 1.551658 1.279682 1.494838 1.678784 1.589502 1.465544 1.801669 1.535596 1.636203 1.848059 1.597153 1.623736 1.664823 1.778576 2.124159 1.929884 1.782529 1.745446 2.041035 1.519403 1.968603 1.988623 2.233363 1.670419 1.682436 2.065435 2.327707 2.186792 2.216109 2.120537 2.000073 2.009418 2.054147 2.401608 2.154231 1.703009 2.161336 2.154452 2.277117 2.514829 2.419546 1.748961 2.098992 1.879179 2.582875 2.124901 2.330772 1.684083 1.808201 1.983175 2.034422 1.923801 2.141149 2.573617 2.497569 2.261824 2.200225 2.484507 2.608424 2.698203 2.695887 2.653943 2.324375 2.954389 2.242629 2.482940 2.323800 2.508715 2.484144 2.564604 2.370419 2.510097 2.514470 2.587859 2.546129 2.519938 2.555645 2.383918 2.511383 2.519963 2.523261 2.621254 2.767881 2.670993 2.622836 2.777419 2.736105 2.791763 2.767646 2.845450 2.737424 2.830809 2.784493 2.733242 2.760104 2.790034 2.776769 2.736634 2.904784 2.694482 2.940575 2.732703 2.724061 2.730852 2.715137 2.756882 2.860716 2.676023 2.761000 2.693549 2.734226 2.735160 2.808386 2.905292 2.874628 2.962878 2.883219 2.873952 2.845773 2.790960 2.908170 2.918860 2.787363 2.806055 2.993078 2.816943 2.841643 3.019479 3.021385 3.100168 2.761989 2.805714 2.779813 2.977623 2.954069 5.287375 5.282091 5.229632 5.316291 5.246485 5.197109 5.243285 5.505393 57.410125 57.410592 57.407609 57.396677 57.405683 57.398703 57.412277 57.408557 57.410464 57.409108 57.396310 57.386746 57.396802 57.386255 57.394774 57.396979 57.396280 57.397254 57.387098 57.387297 105.845598 105.844118 105.842668 105.845361 105.842713 105.843315 105.843044 105.837858 1.369088897094D+03 PT28464.200S 2017-08-31T23:08:22.000+02:00 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 50 O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.324185 -0.258709 -0.265541 -0.391649 -0.371032 -0.392338 -0.170392 -0.151607 0.009793 0.296779 0.296251 0.135479 0.029073 0.026486 -0.003633 0.063481 0.183356 0.085658 0.268645 -0.602381 -0.831652 -0.043764 -0.022968 -0.819687 -0.718602 -0.728005 -0.535482 -0.529251 0.272516 0.255268 0.250128 0.231264 0.253721 0.229524 0.251430 0.243687 0.243810 0.268437 0.270259 0.241592 0.242873 0.380349 0.378565 0.374405 0.246728 0.233507 0.221000 0.237350 0.219757 0.219703 0.00000 -18.77727 -18.77125 -18.76599 -10.01245 -10.00114 -9.99927 -9.99791 -9.99086 -9.98983 -9.98112 -9.98052 -9.97476 -9.96562 -9.94947 -9.94133 -9.93673 -9.92901 -9.91823 -9.91146 -9.90565 -9.90394 -9.89229 -9.88774 -1.01735 -0.99480 -0.98698 -0.97716 -0.97640 -0.96109 -0.95217 -0.94047 -0.80369 -0.78736 -0.72997 -0.72860 -0.70620 -0.69823 -0.68096 -0.66774 -0.65997 -0.64328 -0.63367 -0.61754 -0.60169 -0.58352 -0.56740 -0.54870 -0.53282 -0.52262 -0.51454 -0.48909 -0.48398 -0.47696 -0.46440 -0.45974 -0.44970 -0.43773 -0.43306 -0.42285 -0.41887 -0.41361 -0.41096 -0.40583 -0.40091 -0.39778 -0.39583 -0.38816 -0.38670 -0.37837 -0.37518 -0.37402 -0.37104 -0.36151 -0.35889 -0.35438 -0.35277 -0.34732 -0.34465 -0.33758 -0.33441 -0.33335 -0.32935 -0.32282 -0.31917 -0.31486 -0.31108 -0.30542 -0.30081 -0.27504 -0.26776 -0.24584 -0.23685 -0.22999 -0.22318 -0.21857 -0.21599 -0.20911 -0.19575 -0.10775 -0.09619 -0.04868 -0.03273 -0.01907 -0.01123 0.00345 0.02623 0.04177 0.06014 0.06928 0.07337 0.08216 0.08989 0.09349 0.10455 0.10672 0.11138 0.11207 0.11383 0.12104 0.12659 0.13120 0.13833 0.13907 0.14604 0.14915 0.15067 0.15359 0.15727 0.15962 0.16513 0.17022 0.17046 0.17449 0.17717 0.17961 0.18641 0.19168 0.19482 0.19870 0.20353 0.20757 0.21110 0.21498 0.22631 0.22859 0.23168 0.23406 0.23898 0.24373 0.24818 0.25359 0.26002 0.26278 0.26783 0.27247 0.27569 0.27848 0.28052 0.28604 0.28926 0.29911 0.30037 0.30554 0.31035 0.31477 0.31941 0.32693 0.33061 0.34411 0.34548 0.34859 0.35186 0.35490 0.36591 0.36921 0.37378 0.37999 0.38595 0.39238 0.39872 0.40474 0.40760 0.41091 0.41720 0.41915 0.42094 0.43241 0.43416 0.43931 0.44836 0.45259 0.45941 0.46011 0.46478 0.48114 0.48770 0.50390 0.52107 0.52176 0.53186 0.54039 0.54395 0.55189 0.55681 0.56479 0.57213 0.58010 0.58526 0.59851 0.60480 0.60884 0.62668 0.64977 0.67349 0.68679 0.69908 0.70759 0.72768 0.73507 0.73778 0.74568 0.75244 0.76145 0.76856 0.78202 0.79410 0.82579 0.83427 0.83685 0.84866 0.86397 0.87174 0.87819 0.88474 0.89054 0.89170 0.90339 0.90979 0.91435 0.91993 0.92536 0.93663 0.95397 0.96000 0.97976 0.98485 0.99569 1.00130 1.02928 1.04268 1.04932 1.06004 1.06200 1.07693 1.08317 1.08674 1.08928 1.09181 1.09839 1.10889 1.11271 1.11932 1.13727 1.14040 1.14351 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 50 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|50 H 1S|2S 1.13226 0.85942 0.93211 0.93806 0.95789 1.28329 1.20700 0.17759 0.44451 0.41861 1.13231 0.85944 0.93817 0.91875 0.94502 1.22423 1.26359 0.15878 0.42648 0.41741 1.13232 0.85943 0.94067 0.91111 1.36613 1.07394 0.98978 0.47384 0.32227 0.21519 1.13230 0.85942 0.95008 0.89658 1.09918 1.25193 1.10563 0.28701 0.46104 0.34420 1.13231 0.85939 0.94732 0.90460 1.18750 1.15054 1.11269 0.39355 0.40446 0.28983 1.13230 0.85941 0.94710 0.90049 1.10746 1.12142 1.22469 0.34421 0.30262 0.45892 1.13247 0.85926 0.96044 0.89838 1.14431 1.03763 1.20607 0.33469 0.35010 0.41451 1.13247 0.85925 0.96108 0.89948 1.08833 1.23891 1.05892 0.24730 0.42980 0.42128 1.17423 0.81394 0.74815 0.35371 0.77086 0.90827 0.91651 0.03226 0.18780 0.12498 1.17428 0.81392 0.74551 0.40453 0.87701 0.84805 0.89314 -0.12360 0.12509 -0.04808 1.17447 0.81368 0.77236 0.37106 0.78431 0.91627 0.81587 -0.12121 0.01984 0.15254 1.17421 0.81394 0.73539 0.48552 0.88231 0.87573 0.89057 -0.18323 0.14070 0.02124 1.17445 0.81370 0.76172 0.42251 0.77856 0.83484 0.90628 0.00531 0.17085 0.15685 1.17418 0.81393 0.73514 0.49969 0.89200 0.88754 0.87712 -0.09981 0.01472 0.23267 1.17442 0.81375 0.77074 0.36652 0.92756 0.82943 0.78310 0.02601 0.20477 0.07675 1.17441 0.81377 0.76854 0.35317 0.87313 0.79121 0.87365 0.05006 0.13109 0.12534 1.17430 0.81391 0.74725 0.40557 0.90235 0.88178 0.82847 -0.07701 -0.04191 0.16914 1.17447 0.81375 0.77052 0.38980 0.81849 0.88713 0.81195 0.04716 0.06749 0.15225 1.17448 0.81381 0.76914 0.38011 0.95022 0.75826 0.80812 -0.01809 0.01036 0.14902 1.17424 0.81401 0.74243 0.54395 0.92582 0.89193 0.84980 0.20181 0.16066 0.22600 1.17416 0.81433 0.72036 0.73657 0.92390 0.90203 0.91457 0.23132 0.20613 0.19376 1.17466 0.81376 0.79052 0.35229 0.86284 0.72092 0.86157 0.02068 0.12526 0.08652 1.17466 0.81374 0.79233 0.34021 0.86909 0.88163 0.69332 -0.00151 0.06766 0.14321 1.17416 0.81433 0.72124 0.73143 0.88170 0.93035 0.92679 0.17222 0.21718 0.23812 1.17419 0.81424 0.72784 0.71661 0.87591 0.94208 0.92420 0.14859 0.21903 0.20140 1.17418 0.81423 0.72783 0.71504 0.89867 0.91548 0.92950 0.16486 0.19467 0.21738 1.17438 0.81429 0.74742 0.69214 0.80086 0.90161 0.92177 0.12410 0.16934 0.17910 1.17438 0.81431 0.74740 0.69338 0.96780 0.97762 0.67927 0.19357 0.21538 0.05885 0.50747 0.21098 0.50682 0.23313 0.50803 0.24313 0.50728 0.26149 0.50582 0.23073 0.50701 0.26226 0.50887 0.25135 0.50590 0.24440 0.50161 0.23110 0.50499 0.26078 0.50110 0.22385 0.50301 0.25331 0.50647 0.24912 0.47003 0.13992 0.42878 0.18387 0.43236 0.18727 0.51260 0.26738 0.51306 0.24481 0.51379 0.24350 0.51336 0.24984 0.51232 0.26127 0.51404 0.24967 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 50 O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.350755 -0.284165 -0.284684 -0.387362 -0.382196 -0.398615 -0.337855 -0.336825 -0.030706 0.290135 0.300808 0.163621 -0.025057 -0.027182 0.026942 0.045628 0.196153 0.066970 0.204574 -0.530653 -0.817142 0.190993 0.225657 -0.807522 -0.744090 -0.751834 -0.525015 -0.521967 0.281553 0.260051 0.248845 0.231232 0.263452 0.230729 0.239778 0.249704 0.267290 0.234232 0.275057 0.243686 0.244417 0.390042 0.387351 0.380376 0.220017 0.242127 0.242708 0.236798 0.226409 0.236291 0.00000 -2.52913968e+00 8.58900858e-01 -4.68720633e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4284 2.1831 -0.1191 6.7901 -152.0234 -172.5139 -160.1039 13.0591 -10.9756 -8.3840 9.5237 -10.9668 1.4431 13.0591 -10.9756 -8.3840 -350.7306 -19.2961 20.0719 -45.8048 41.3099 -31.5520 -7.2949 24.6365 -8.5503 -8.4243 -10369.9781 -2614.2932 -2475.0953 448.6409 -359.0532 152.6009 130.7871 -210.1806 66.5285 -2395.8375 -2131.8274 -815.3554 74.1095 -182.4752 82.5388 0 -1375.413291 7.254E-9 3.799E-5 7.0806392,-8.1535763,1.0729371,9.7091113,-8.160076,-6.233313 C01 [X(C20H22O8)] -2.5291397 0.8589009 -0.0468721 @ 0.000005622 0.000023150 -0.000006199 0.000054282 -0.000081090 -0.000005450 -0.000020345 -0.000070444 0.000019533 0.000016014 0.000014246 0.000023850 0.000155547 0.000065361 0.000195294 0.000006268 0.000009607 -0.000016864 0.000002743 -0.000011673 -0.000046368 0.000005632 0.000001391 0.000004033 -0.000011817 0.000031248 -0.000008661 0.000035192 -0.000022837 0.000031779 -0.000045396 -0.000061013 0.000021289 0.000019309 0.000017973 -0.000006264 -0.000079289 0.000063463 -0.000012567 0.000019418 0.000012024 0.000013664 -0.000032979 -0.000028136 -0.000041614 0.000031179 -0.000022816 -0.000011853 0.000001994 -0.000014258 0.000002131 -0.000025480 0.000028439 -0.000003230 0.000004015 0.000075832 -0.000025970 0.000018461 -0.000003403 0.000022834 0.000004679 -0.000006567 -0.000000812 -0.000041077 0.000020155 0.000012890 -0.000031528 0.000004884 -0.000037856 -0.000006186 -0.000000185 -0.000007363 -0.000048380 -0.000017522 0.000076693 -0.000081480 0.000048865 -0.000077867 0.000010225 0.000029332 0.000012181 0.000024900 0.000014109 0.000002581 -0.000007027 -0.000000654 0.000000730 0.000003961 0.000002824 0.000007747 0.000006703 0.000014172 0.000000038 -0.000007880 0.000005505 0.000001087 0.000001757 -0.000011391 0.000004181 0.000008145 0.000004660 -0.000000365 -0.000001459 0.000001274 -0.000002000 0.000001399 0.000029745 -0.000030305 0.000011167 0.000015248 -0.000034858 0.000034424 -0.000002012 -0.000020509 0.000034834 -0.000014062 0.000023728 0.000030118 -0.000033229 0.000031253 -0.000005164 -0.000027261 0.000028661 -0.000007035 -0.000000901 -0.000001559 -0.000132983 -0.000059495 -0.000157365 0.000046121 -0.000042344 0.000022638 -0.000001659 0.000004832 -0.000007110 -0.000002214 0.000004922 -0.000004156 -0.000012932 -0.000005648 -0.000010182 0.000005242 0.000000774 0.000009877 -0.000001094 0.000000059 0.000002386 0.000004053 -0.000007150 0.000006269 368.2091999999997 AuxInfo=1/0/N:24,21,26,25,28,27,20,17,10,23,22,19,11,14,12,18,15,16,13,9,8,7,6,4,5,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:50OOOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;s1;;s2s10s12;s11;s4s9s10;s5s9s12;;s6s14s17;s3s17;s11s19;s10;s7s12;s8s14;s17;s22;s23;s2;s3;s20;s21;s21;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s4;s5;s6;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000155192 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H22O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 368.2091999999997 0 1 AuxInfo=1/0/N:24,21,26,25,28,27,20,17,10,23,22,19,11,14,12,18,15,16,13,9,8,7,6,4,5,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:50OOOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;s1;;s2s10s12;s11;s4s9s10;s5s9s12;;s6s14s17;s3s17;s11s19;s10;s7s12;s8s14;s17;s22;s23;s2;s3;s20;s21;s21;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s4;s5;s6;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25288.inp" -scrdir="/scratch/" chk=000155192-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000155192 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000232 0.000061 0.076799 0.024403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.880185e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2709.0770142801 324 760 324 103 103 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 50 50 50 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 0 368.2091999999997 AuxInfo=1/0/N:24,21,26,25,28,27,20,17,10,23,22,19,11,14,12,18,15,16,13,9,8,7,6,4,5,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:50OOOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;s1;;s2s10s12;s11;s4s9s10;s5s9s12;;s6s14s17;s3s17;s11s19;s10;s7s12;s8s14;s17;s22;s23;s2;s3;s20;s21;s21;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s4;s5;s6;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.641772 0.000000 4.852497 7.834257 0.000000 2.743152 4.843262 5.862632 0.000000 2.811946 4.922924 5.475011 4.806111 0.000000 4.883536 10.158833 4.847449 7.122109 5.925977 0.000000 5.078669 4.267394 6.971204 6.388470 2.451836 8.167624 0.000000 4.229245 9.669711 6.432239 6.620198 5.365391 2.464678 7.698701 0.000000 1.419733 4.226996 5.125632 2.422273 2.384290 6.106164 4.170650 5.546471 0.000000 3.737228 2.427721 6.502916 2.416031 4.252586 8.454705 4.895101 7.945528 2.476204 0.000000 1.429831 6.522712 3.687189 3.705453 3.120150 3.714639 5.449672 3.722768 2.450452 4.742636 0.000000 3.789044 2.455375 6.324906 4.238512 2.470850 7.986565 2.387562 7.471126 2.471330 2.508412 4.539693 0.000000 4.225954 1.416042 6.772142 3.684824 3.748046 8.787911 3.737684 8.275078 2.811256 1.410470 5.135696 1.442025 0.000000 2.440887 7.832518 4.262322 4.864013 3.865093 2.450429 6.270816 2.387984 3.691711 6.075646 1.429440 5.717013 6.435936 0.000000 2.409170 3.712928 5.682189 1.389581 3.683365 7.145270 5.034078 6.617490 1.409513 1.424125 3.468639 2.848937 2.418652 4.760366 0.000000 2.475867 3.766709 5.485576 3.718523 1.366679 6.578099 2.759970 6.028084 1.411050 2.887078 3.180696 1.452293 2.475138 4.285765 2.454820 0.000000 4.281928 8.807725 2.462805 6.125187 5.211378 2.386193 7.240008 4.221963 5.154641 7.212343 2.856626 6.844288 7.527754 2.524682 6.052666 5.609178 0.000000 3.747437 8.874643 3.734828 5.941497 4.874167 1.370743 7.131747 2.797568 4.882500 7.176129 2.449852 6.768093 7.515020 1.453908 5.898814 5.390358 1.425322 0.000000 3.741255 7.624831 1.413007 5.235245 4.603654 3.660312 6.466096 5.039220 4.298359 6.098368 2.427457 5.836332 6.405967 2.851436 5.064656 4.750070 1.412549 2.421374 0.000000 2.450885 6.388067 2.404350 3.945195 3.571744 4.195164 5.549234 4.861939 2.890730 4.748031 1.395760 4.601970 5.105745 2.474947 3.668731 3.480686 2.482013 2.824819 1.419679 0.000000 4.945911 2.910514 7.379489 2.835964 5.763912 9.597530 6.279239 9.129406 3.849470 1.513492 5.931287 3.908061 2.571354 7.264056 2.540850 4.399126 8.282237 8.317804 7.123634 5.839046 0.000000 4.967895 2.969824 7.018033 5.706567 2.857221 8.675481 1.302830 8.200834 3.788318 3.880428 5.537591 1.470842 2.589142 6.577761 4.317337 2.492070 7.562129 7.524632 6.610965 5.544421 5.158314 0.000000 2.941881 8.381074 5.730230 5.418650 4.233202 2.850638 6.635316 1.299943 4.247963 6.649757 2.576094 6.219062 6.982285 1.472218 5.333867 4.775430 3.840194 2.513463 4.318164 3.847708 7.855025 7.028430 0.000000 5.788878 10.161256 2.973429 7.512717 6.592529 2.802159 8.481491 5.128645 6.645950 8.624055 4.366672 8.237429 8.927037 3.896680 7.499944 7.052455 1.512023 2.540250 2.572128 3.880901 9.637156 8.866985 5.049118 0.000000 6.377079 2.813799 8.110886 6.727121 4.365740 10.143264 2.399388 9.712847 5.104772 4.575186 6.969711 2.641117 3.167183 8.061367 5.361669 3.920133 8.911643 8.971818 7.878306 6.852576 5.559159 1.512401 8.537475 10.165116 0.000000 2.779144 7.752171 6.709705 5.099588 3.892956 4.355679 6.165875 2.404969 3.873200 6.117589 3.138991 5.673035 6.397290 2.630868 4.904883 4.326771 5.139994 3.924763 5.338723 4.524990 7.329147 6.487766 1.511431 6.455053 7.961342 0.000000 6.401619 1.477998 9.165405 5.428909 5.782117 11.111025 5.067409 10.341642 5.051020 3.152334 7.473551 3.426822 2.440591 8.712745 4.437892 4.661971 9.958554 9.877042 8.844952 7.535817 3.298436 3.833915 9.065497 11.366490 3.508278 8.226923 0.000000 5.809974 8.255801 1.477270 7.034268 5.760626 5.427495 6.885816 7.134397 5.944504 7.302055 4.636139 6.690723 7.310825 5.105327 6.633958 5.976072 3.169472 4.462002 2.442681 3.427189 8.266011 7.091083 6.508410 3.316856 8.080007 7.488186 9.651790 0.000000 2.712913 5.544637 2.591688 3.511176 3.619286 5.286840 5.266410 5.849892 2.620085 3.981342 2.180071 4.032492 4.345664 3.471898 3.110336 3.182934 3.455221 3.916954 2.171328 1.092836 4.998767 5.040674 4.750283 4.740025 6.221438 5.199350 6.763092 3.561658 0.000000 4.965739 3.853824 6.960928 2.537181 6.186120 9.355592 6.962178 9.069285 4.069849 2.158024 5.804381 4.596143 3.386556 7.130831 2.701737 4.857188 7.953564 8.076984 6.787880 5.593773 1.102752 5.911587 7.831125 9.239178 6.406415 7.471839 4.381077 7.962942 4.746706 0.000000 5.819210 2.502597 7.823886 3.877932 6.260888 10.411848 6.382836 10.040780 4.607902 2.162289 6.724207 4.125994 2.703901 8.099810 3.425647 4.907173 8.956186 9.098568 7.718960 6.491341 1.101963 5.162279 8.753246 10.269791 5.268133 8.241772 2.908590 8.579932 5.557473 1.794391 0.000000 5.323553 3.449349 8.272052 3.109777 6.280130 10.079231 6.834913 9.373862 4.335978 2.183943 6.463931 4.493367 3.189990 7.707555 3.025906 4.941172 8.966927 8.859140 7.897705 6.567218 1.107106 5.729278 8.122950 10.360145 6.112801 7.439249 3.368262 9.216235 5.829058 1.769915 1.794621 0.000000 6.195244 10.937477 3.922880 7.914849 7.265990 2.481994 9.296672 4.900029 7.211886 9.255363 4.820501 8.992833 9.653841 4.104746 8.042652 7.732932 2.152434 2.685622 3.390342 4.564936 10.233358 9.690153 5.054290 1.102399 11.037878 6.534850 12.081205 4.401299 5.492168 9.795969 10.939899 10.882872 0.000000 6.345440 10.528177 3.498739 8.274289 6.715143 3.097928 8.438199 5.416993 7.137803 9.179126 4.921395 8.503499 9.328741 4.384146 8.111218 7.346385 2.181685 3.034844 3.181776 4.466691 10.282932 8.962308 5.427791 1.107273 10.236398 6.816253 11.755234 3.379943 5.311087 9.967271 10.865811 11.031466 1.768131 0.000000 6.254892 10.246260 2.582823 7.647964 7.115722 3.838917 8.882693 6.108461 6.981699 8.731595 4.864557 8.504369 9.078544 4.655761 7.687567 7.428149 2.163422 3.423436 2.710630 4.103851 9.631353 9.161325 5.922476 1.102688 10.375766 7.275016 11.511524 2.931894 4.776669 9.148892 10.202305 10.415911 1.799266 1.795285 0.000000 7.079139 3.899297 8.503252 7.690154 4.769165 10.472335 2.448965 10.108289 5.897785 5.620108 7.541652 3.504310 4.220584 8.537054 6.310324 4.606755 9.273748 9.358941 8.304516 7.399732 6.642230 2.128675 8.998995 10.449949 1.101210 8.475470 4.540736 8.290399 6.841680 7.460598 6.337882 7.212040 11.354067 10.406154 10.683221 0.000000 6.608846 2.415185 7.910119 6.621892 4.892353 10.439310 3.205324 10.188189 5.269110 4.375984 7.152076 2.897808 3.041519 8.353668 5.317404 4.251767 8.995568 9.199683 7.846258 6.851066 5.165461 2.174961 8.977362 10.209751 1.101205 8.498446 3.352061 7.891218 6.082919 5.950145 4.708598 5.832336 11.118473 10.335020 10.304483 1.816941 0.000000 6.756699 2.720853 8.985277 6.909364 4.908462 10.788199 3.070755 10.139595 5.463095 4.676946 7.529221 3.041656 3.303255 8.609895 5.581964 4.368938 9.683048 9.634180 8.671779 7.549531 5.526224 2.167066 8.952906 10.997466 1.105673 8.209205 2.920083 9.055934 6.923603 6.488826 5.212308 5.899274 11.823023 11.112015 11.242281 1.794474 1.766628 0.000000 2.539895 6.945127 6.565807 4.976074 2.914378 4.829743 5.095660 3.182390 3.312952 5.557855 3.042989 4.768554 5.629939 2.883387 4.486223 3.463997 5.263317 4.214192 5.264744 4.333685 6.883616 5.467034 2.165237 6.643339 6.937280 1.103871 7.438140 7.211898 4.879802 7.153453 7.710345 7.050019 6.893564 6.912505 7.426304 7.413266 7.529245 7.192463 0.000000 2.513713 7.442474 6.873382 4.349903 4.249738 4.930048 6.500448 3.104602 3.598317 5.608290 3.219612 5.604634 6.090468 3.013188 4.363745 4.336564 5.506286 4.381469 5.551808 4.589489 6.676322 6.608344 2.168721 6.871579 8.033576 1.103794 7.830400 7.813227 5.134647 6.773216 7.654937 6.686467 6.931077 7.376111 7.589976 8.670908 8.493087 8.201277 1.767628 0.000000 3.870353 8.615881 7.686424 6.083271 4.707024 4.773546 6.829346 2.459584 4.904300 7.072451 4.199294 6.540555 7.302085 3.501863 5.909299 5.250678 5.940945 4.626249 6.294795 5.576155 8.266663 7.246158 2.129793 7.147897 8.695224 1.100985 8.983748 8.408304 6.285066 8.451626 9.183062 8.292784 7.123467 7.435252 8.042796 9.152709 9.315985 8.880130 1.813523 1.802645 0.000000 2.194476 5.635060 5.514244 0.996206 4.698465 6.255465 6.589657 5.736828 2.427412 3.242885 3.055436 4.655307 4.370786 4.061468 1.952617 3.834239 5.441682 5.138599 4.720440 3.492755 3.825387 6.086315 4.584646 6.826995 7.250665 4.391278 6.253897 6.753110 3.329292 3.498365 4.856846 4.066519 7.138498 7.618880 7.038488 8.148536 7.232477 7.491172 4.431477 3.631929 5.378682 0.000000 3.854925 4.805472 6.075109 5.632437 1.063476 6.748849 1.471706 6.231900 3.240000 4.675525 4.133147 2.431252 3.860432 4.839848 4.393344 1.938550 5.988631 5.742318 5.351618 4.423249 6.172188 2.226106 5.172825 7.285736 3.659684 4.786582 5.649767 6.142573 4.362033 6.709609 6.512779 6.708747 8.025084 7.288576 7.784043 3.890416 4.317369 4.259097 3.742651 5.198604 5.490276 5.637632 0.000000 4.762459 10.196908 5.664915 7.095164 5.860063 1.055298 8.162745 1.492043 6.062783 8.465613 3.828578 7.989175 8.804346 2.412728 7.127712 6.545514 3.251623 1.950370 4.371696 4.619330 9.629680 8.691287 2.224691 3.848010 10.190413 3.665642 11.034407 6.293055 5.698133 9.454014 10.495547 10.009180 3.501836 4.113377 4.871666 10.538593 10.570629 10.748980 4.278082 4.296043 3.912133 6.196736 6.705018 0.000000 6.345581 2.136677 9.464197 5.758992 5.463744 10.990701 4.631169 10.041611 5.058333 3.607707 7.466260 3.329205 2.744145 8.599333 4.685683 4.505622 10.028682 9.822180 9.014137 7.688526 4.053241 3.536558 8.801030 11.465548 3.282469 7.845476 1.107324 9.907081 7.033108 5.147250 3.870189 4.014257 12.156215 11.795194 11.710845 4.232894 3.478417 2.489138 7.001396 7.519688 8.507178 6.478121 5.248818 10.833182 0.000000 7.437601 2.065579 9.888853 6.388229 6.684662 12.092648 5.681123 11.396049 6.061771 4.077576 8.452885 4.276833 3.333598 9.718670 5.428004 5.606377 10.842950 10.838500 9.678817 8.416403 4.009387 4.442427 10.118240 12.214610 3.749003 9.303407 1.100426 10.294609 7.585043 5.037035 3.359093 4.101408 12.971928 12.578917 12.307215 4.673049 3.428497 3.092112 8.491178 8.925794 10.058748 7.249757 6.448756 12.052997 1.810087 0.000000 6.317447 2.142450 9.324573 4.959037 6.177627 11.151622 5.848733 10.307163 5.050365 2.938722 7.482854 3.936941 2.744881 8.718898 4.200417 4.960389 10.057378 9.926839 8.961321 7.609471 2.711660 4.639769 9.032016 11.486795 4.529527 8.159678 1.105142 9.964553 6.847043 3.793893 2.461514 2.487829 12.133912 11.967279 11.620878 5.588037 4.353754 3.980279 7.484897 7.625462 8.915310 5.834084 6.218223 11.041214 1.805083 1.805032 0.000000 6.666865 8.629176 2.063374 7.577327 6.657581 6.394083 7.593351 8.172651 6.695156 7.773454 5.558655 7.312112 7.801582 6.109764 7.225104 6.746470 4.101260 5.453747 3.332176 4.260541 8.597785 7.696167 7.539429 4.050938 8.545635 8.506597 10.065058 1.100379 4.205657 8.227335 8.817501 9.598637 5.084039 4.141932 3.409528 8.752256 8.230376 9.542855 8.229824 8.768640 9.451565 7.377549 6.987733 7.295060 10.416207 10.627808 10.377820 0.000000 5.543494 7.513337 2.130111 6.863844 5.021817 5.743080 5.896687 7.166946 5.489306 6.803918 4.507890 5.897439 6.625357 5.106110 6.256220 5.289471 3.613298 4.700558 2.754724 3.365241 7.863873 6.146964 6.438273 4.046782 7.095587 7.253386 8.915538 1.106784 3.367995 7.699854 8.112761 8.825098 5.141559 3.986136 3.877383 7.244328 6.944237 8.099517 6.823124 7.622229 8.174043 6.670890 5.266781 6.498546 9.121270 9.529242 9.322031 1.808569 0.000000 6.257652 9.151410 2.147820 7.767501 6.164882 4.968478 7.383866 6.892601 6.571803 8.161116 4.962217 7.414074 8.151935 5.127378 7.392534 6.579497 2.952688 4.236356 2.744415 3.944472 9.194050 7.749199 6.452630 2.706525 8.802552 7.567310 10.518904 1.105467 4.326969 8.904783 9.561666 10.104383 3.786971 2.490897 2.436283 8.938228 8.710284 9.782258 7.359093 8.007734 8.397451 7.378632 6.547716 5.896927 10.697208 11.196354 10.843102 1.805839 1.806254 0.000000 C20H22O8 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 0 368.2091999999997 AuxInfo=1/0/N:24,21,26,25,28,27,20,17,10,23,22,19,11,14,12,18,15,16,13,9,8,7,6,4,5,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:50OOOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;s1;;s2s10s12;s11;s4s9s10;s5s9s12;;s6s14s17;s3s17;s11s19;s10;s7s12;s8s14;s17;s22;s23;s2;s3;s20;s21;s21;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s4;s5;s6;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2728025 0.1006888 0.0958776 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= 22578 NPrTT= 116094 LenC2= 18529 LenP2D= 56209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.22D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 308 308 308 310 310 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1374.91318724790 -1374.85111572903 0.062071518876 -1375.22685762595 -0.375741896924 -1375.33421341827 -0.107355792319 -1375.40293195565 -0.068718537384 -1375.41137249061 -0.008440534953 -1375.41286669497 -0.001494204363 -1375.41297748453 -0.000110789566 -1375.41300533074 -0.000027846206 -1375.41300697057 -0.000001639828 -1375.41315781337 -0.000150842804 -1375.41316924976 -0.000011436390 -1375.41316715129 0.000002098477 -1375.41316946415 -0.000002312862 -1375.41316953504 -0.000000070889 -1375.41316953607 -0.000000001033 -1375.41316953617 -0.000000000095 -1375.41316953624 -0.000000000077 -1375.41316954 18 1.369089687852e+03 -8.634273367727e+03 3.180693496059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523268 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= 690000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 7.01D+02 1.72D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.21D+02 2.12D+00. 150 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 8.50D-01 6.27D-02. 150 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 4.35D-04 1.35D-03. 111 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 5.56D-08 2.10D-05. 12 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 5.90D-12 1.81D-07. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 3.59D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 726 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.500 13.276 241.717 -8.718 1.825 227.527 592.427 68.736 466.640 -48.577 3.295 505.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9793.900S 2017-08-31T23:50:59.000+02:00 -18.82804 -18.81954 -18.80071 -18.78691 -18.78529 -18.77727 -18.77125 -18.76598 -10.01244 -10.00112 -9.99926 -9.99789 -9.99085 -9.98981 -9.98112 -9.98051 -9.97473 -9.96561 -9.94947 -9.94131 -9.93672 -9.92900 -9.91821 -9.91143 -9.90565 -9.90393 -9.89229 -9.88773 -1.01734 -0.99480 -0.98698 -0.97715 -0.97639 -0.96108 -0.95217 -0.94046 -0.80368 -0.78735 -0.72997 -0.72860 -0.70620 -0.69822 -0.68096 -0.66773 -0.65997 -0.64328 -0.63367 -0.61753 -0.60168 -0.58352 -0.56740 -0.54869 -0.53282 -0.52262 -0.51454 -0.48908 -0.48397 -0.47696 -0.46440 -0.45973 -0.44970 -0.43773 -0.43305 -0.42285 -0.41887 -0.41361 -0.41096 -0.40583 -0.40091 -0.39778 -0.39583 -0.38816 -0.38669 -0.37837 -0.37518 -0.37401 -0.37104 -0.36151 -0.35888 -0.35437 -0.35277 -0.34731 -0.34465 -0.33757 -0.33441 -0.33335 -0.32935 -0.32282 -0.31917 -0.31485 -0.31107 -0.30542 -0.30080 -0.27503 -0.26775 -0.24583 -0.23685 -0.22999 -0.22317 -0.21856 -0.21599 -0.20911 -0.19574 -0.10775 -0.09618 -0.04867 -0.03272 -0.01907 -0.01122 0.00346 0.02624 0.04177 0.06014 0.06929 0.07340 0.08217 0.08989 0.09349 0.10456 0.10674 0.11138 0.11208 0.11385 0.12105 0.12660 0.13121 0.13833 0.13907 0.14605 0.14918 0.15069 0.15359 0.15728 0.15962 0.16513 0.17023 0.17047 0.17449 0.17718 0.17962 0.18642 0.19168 0.19483 0.19870 0.20355 0.20758 0.21111 0.21500 0.22633 0.22859 0.23170 0.23409 0.23899 0.24375 0.24819 0.25360 0.26004 0.26284 0.26783 0.27251 0.27572 0.27851 0.28054 0.28613 0.28929 0.29916 0.30040 0.30556 0.31038 0.31479 0.31942 0.32695 0.33063 0.34415 0.34551 0.34862 0.35191 0.35492 0.36593 0.36926 0.37379 0.38001 0.38606 0.39241 0.39874 0.40479 0.40763 0.41093 0.41727 0.41921 0.42100 0.43244 0.43417 0.43935 0.44844 0.45264 0.45939 0.46014 0.46481 0.48118 0.48768 0.50395 0.52108 0.52179 0.53189 0.54039 0.54395 0.55193 0.55682 0.56480 0.57217 0.58011 0.58529 0.59853 0.60481 0.60884 0.62670 0.64977 0.67347 0.68683 0.69905 0.70763 0.72771 0.73513 0.73776 0.74571 0.75245 0.76146 0.76857 0.78204 0.79413 0.82578 0.83425 0.83685 0.84869 0.86398 0.87175 0.87822 0.88475 0.89055 0.89170 0.90340 0.90979 0.91436 0.91994 0.92538 0.93665 0.95396 0.96000 0.97976 0.98485 0.99570 1.00132 1.02931 1.04270 1.04932 1.06010 1.06203 1.07696 1.08320 1.08675 1.08931 1.09181 1.09840 1.10893 1.11272 1.11933 1.13730 1.14041 1.14355 1.15410 1.15736 1.16496 1.16941 1.17553 1.18315 1.18740 1.20005 1.21823 1.22220 1.23193 1.24700 1.28729 1.31969 1.32982 1.33598 1.36967 1.40675 1.64824 1.66077 1.69748 1.70350 1.76326 1.78508 1.81100 1.85458 22.24880 22.29420 22.49863 22.50395 22.50642 22.51820 22.56345 22.58242 22.58807 22.59845 22.61941 22.62833 22.63797 22.64623 22.67339 22.68823 22.70050 22.71662 22.79197 22.79945 41.49491 41.52286 41.52896 41.53608 41.54359 41.55500 41.57027 41.58833 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 50 O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.350658 -0.284131 -0.284698 -0.387318 -0.382161 -0.398592 -0.337853 -0.336896 -0.030704 0.290493 0.300932 0.163630 -0.025694 -0.027115 0.026868 0.045844 0.196306 0.066710 0.204599 -0.530730 -0.817128 0.190945 0.225899 -0.807468 -0.744132 -0.751883 -0.524975 -0.522090 0.281552 0.260033 0.248813 0.231222 0.263434 0.230701 0.239739 0.249715 0.267278 0.234229 0.275075 0.243686 0.244414 0.390018 0.387333 0.380385 0.220018 0.242118 0.242687 0.236823 0.226428 0.236300 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.350658 -0.284131 -0.284698 0.002700 0.005172 -0.018207 -0.337853 -0.336896 -0.030704 0.290493 0.300932 0.163630 -0.025694 -0.027115 0.026868 0.045844 0.196306 0.066710 0.204599 -0.249178 -0.077060 0.190945 0.225899 -0.073593 0.007089 0.011292 0.179847 0.177460 0.00000 2.55024707e+00 5.53117637e-01 -5.72293265e-01 3.41499561e+02 1.32761427e+01 2.41716563e+02 -8.71786933e+00 1.82506052e+00 2.27526829e+02 -6.6350 -5.5272 0.0005 0.0007 0.0010 2.8689 11.8983 17.2605 27.1103 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2692 17.2273 27.0818 48.8004 52.5975 56.2084 81.2088 88.2596 98.8132 122.9232 125.1578 130.2156 140.0990 144.1472 151.9881 153.6234 163.9621 168.3923 180.1072 180.4195 205.0861 228.5268 250.6421 259.6465 273.8156 284.4969 290.1458 300.6118 312.9874 322.1504 342.0136 345.9523 354.7288 366.6667 375.3651 383.4774 402.1319 424.8223 426.2815 453.2711 484.2877 521.5392 546.8125 561.9784 566.3285 579.8158 580.7860 586.7615 614.9844 616.9650 655.4946 664.1075 666.4680 687.8039 709.9748 715.3834 756.6990 784.3745 807.7042 831.3144 855.6970 887.5467 904.8407 931.3841 964.7465 978.8214 992.0397 1009.5530 1026.3995 1027.3790 1033.6454 1039.7418 1044.4122 1046.5307 1047.6495 1082.9704 1090.6943 1102.6863 1109.0939 1112.0420 1130.5441 1149.8415 1153.5786 1177.1565 1189.5650 1225.5141 1258.9191 1276.1123 1294.3518 1326.6109 1341.7146 1356.6410 1379.9661 1384.9050 1386.8514 1390.0684 1394.5122 1397.8915 1411.5077 1414.9731 1421.6697 1427.2648 1441.9271 1446.2100 1447.6993 1449.2781 1456.8152 1458.4424 1458.8394 1459.5033 1464.1953 1466.3394 1474.7853 1477.5804 1481.0568 1482.4519 1546.1983 1555.0500 1581.9573 1599.7977 1630.5357 1632.0019 2421.7907 2506.7831 2967.9254 2970.5063 2980.9736 2982.3988 2999.2922 2999.5802 3060.7750 3061.9930 3065.2573 3066.6059 3087.6206 3089.1346 3105.7529 3107.6945 3122.0270 3122.6918 3125.4243 3130.9844 3172.1183 3484.3384 5.8724 5.4991 4.5971 3.4351 3.1995 3.1196 4.2495 3.6470 2.5501 3.8722 1.5615 1.3531 2.2215 4.3591 2.6101 6.2235 1.3790 1.1424 3.0503 1.1509 1.0244 4.6429 3.8211 3.7167 4.1261 4.4059 3.8425 3.2138 5.5560 6.2607 5.7427 5.8682 6.0919 4.5450 4.8258 5.6860 5.4522 6.5799 6.2274 6.7812 7.5321 6.8219 8.0615 4.0723 3.7285 1.2590 3.6489 6.6761 4.7218 4.1857 5.6198 4.9917 5.4096 5.0365 6.5578 4.3958 3.7698 6.1915 5.7490 4.7182 1.7574 6.7661 5.5770 4.5370 2.3015 2.3809 2.2769 1.7319 1.1294 1.7095 1.6132 3.6206 1.0850 1.4712 1.4684 3.0885 2.8535 5.1620 1.2759 1.2824 2.7431 1.4569 1.4632 4.3092 1.9968 1.8268 3.0986 4.2746 6.3157 4.0655 3.7175 4.6172 3.7124 1.4982 1.4901 3.4190 1.4412 1.3333 2.4495 3.0497 1.6770 1.1701 1.1924 1.2709 1.0986 1.1130 1.6302 1.2915 1.0754 1.0689 1.1192 1.5160 1.1570 1.2445 1.1630 1.0737 3.4706 4.1642 4.6891 4.9756 3.5538 4.1104 1.0776 1.0771 1.0320 1.0313 1.0406 1.0410 1.0360 1.0384 1.1027 1.1038 1.0917 1.0920 1.0960 1.0925 1.1005 1.1003 1.1019 1.1017 1.1021 1.1025 1.0919 1.0643 0.0004 0.0010 0.0020 0.0048 0.0052 0.0058 0.0165 0.0167 0.0147 0.0345 0.0144 0.0135 0.0257 0.0534 0.0355 0.0865 0.0218 0.0191 0.0583 0.0221 0.0254 0.1429 0.1414 0.1476 0.1823 0.2101 0.1906 0.1711 0.3207 0.3828 0.3958 0.4138 0.4516 0.3600 0.4006 0.4926 0.5195 0.6997 0.6667 0.8209 1.0408 1.0933 1.4202 0.7578 0.7046 0.2494 0.7252 1.3542 1.0522 0.9387 1.4227 1.2971 1.4157 1.4038 1.9476 1.3254 1.2718 2.2444 2.2098 1.9211 0.7582 3.1403 2.6903 2.3189 1.2621 1.3440 1.3202 1.0400 0.7010 1.0631 1.0155 2.3061 0.6973 0.9493 0.9496 2.1342 2.0001 3.6980 0.9247 0.9343 2.0657 1.1349 1.1473 3.5182 1.6648 1.6165 2.8934 4.1013 6.2342 4.2155 3.9429 5.0068 4.1652 1.6930 1.6886 3.8924 1.6513 1.5351 2.8753 3.5975 1.9970 1.4044 1.4607 1.5661 1.3566 1.3774 2.0385 1.6186 1.3484 1.3415 1.4136 1.9205 1.4827 1.6008 1.5030 1.3902 4.8886 5.9329 6.9141 7.5028 5.5668 6.4502 3.7238 3.9880 5.3557 5.3615 5.4482 5.4555 5.4909 5.5048 6.0866 6.0974 6.0436 6.0503 6.1563 6.1427 6.2545 6.2612 6.3282 6.3297 6.3429 6.3676 6.4734 7.6127 0.6505 0.2696 0.6083 2.2805 3.5403 3.6857 1.2291 1.8984 4.1217 0.8306 0.6257 0.6020 0.8548 0.6080 0.6354 1.3444 0.5196 1.1844 1.9606 0.8756 0.7202 10.2470 4.6485 6.0221 1.2456 3.5629 4.1794 10.0402 3.7833 7.4754 0.7759 21.1444 1.4232 1.0526 1.7245 7.1883 11.2707 4.7716 2.4145 3.6453 7.6341 1.6103 7.6590 3.6979 4.0280 121.9066 4.7832 24.4881 15.8150 3.4246 2.0967 8.9711 10.1989 1.2927 2.2783 24.3082 2.0027 4.6199 5.9650 5.8851 20.8224 9.7316 23.2535 36.3543 33.9302 9.7677 46.5064 19.5205 115.1723 11.9839 6.4904 314.4112 63.1427 13.4983 5.8840 118.4019 183.5407 82.0830 0.6424 1.4751 94.7001 5.4855 40.7575 91.7925 0.9388 209.1044 145.1725 106.8243 130.2099 253.6676 148.7818 173.8432 33.9333 103.1186 68.7452 45.5259 113.8048 7.2559 328.8287 147.7284 17.5890 18.6994 20.5633 48.1401 18.0033 16.8000 31.9275 10.7316 16.9951 18.0605 32.7390 73.2692 3.8916 4.8966 9.6409 10.9069 51.8864 166.0055 163.7677 102.5359 368.2456 333.3251 488.7419 431.7901 63.8324 60.5414 33.9562 29.5681 2.0607 3.4515 36.2083 37.1860 14.7064 11.2942 5.1197 10.4428 6.2368 6.3465 19.6923 24.7810 17.9035 11.6721 0.7448 99.3756 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.06 0.01 -0.01 -0.05 0.06 0.03 0.16 0.00 -0.14 0.06 0.01 0.12 0.01 -0.03 -0.02 -0.11 0.01 0.19 -0.05 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