Gaussian 09 GINC-KIMIK2079 CBGUSER 000196449 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 312.1889999999998 0 1 AuxInfo=1/0/N:24,23,20,18,19,16,17,15,14,11,9,22,21,10,12,7,8,13,6,5,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:40OOOO1O1O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1;s9;s7;s3s11;s1s4s7;s8;s12s14;s10;s10;s16;s17;s18s19;s2s5;s3s6;s21;s22;s9;s9;s11;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19515.inp" -scrdir="/scratch/" chk=000196449.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000196449 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 7 7 7 8 9 9 9 10 10 11 11 12 14 14 15 16 16 17 17 18 18 19 19 20 21 22 23 23 23 24 24 24 9 13 8 21 12 22 13 21 22 8 11 13 14 10 25 26 16 17 12 27 15 15 28 29 18 30 19 31 20 32 20 33 34 23 24 35 36 37 38 39 40 1.4608 1.3813 1.388 1.4178 1.398 1.3966 1.2107 1.1981 1.2014 1.4096 1.4018 1.4815 1.4027 1.5029 1.1081 1.1076 1.4023 1.4017 1.4011 1.0942 1.4029 1.3925 1.0909 1.0956 1.3977 1.0884 1.3972 1.0907 1.3988 1.0888 1.3987 1.0888 1.0883 1.4804 1.4862 1.102 1.0996 1.1102 1.1036 1.1028 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 12 8 8 11 2 2 7 1 1 1 10 10 25 9 9 16 7 7 12 3 3 11 1 1 4 8 8 15 12 12 14 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 2 2 5 3 3 6 21 21 21 35 35 36 22 22 22 38 38 39 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 21 22 11 13 13 7 14 14 10 25 26 25 26 26 16 17 17 12 27 27 11 15 15 4 7 7 15 28 28 14 29 29 18 30 30 19 31 31 20 32 32 20 33 33 19 34 34 5 23 23 6 24 24 35 36 37 36 37 37 38 39 40 39 40 40 117.4276 120.0553 123.4431 118.4089 120.8919 120.6981 120.0336 117.5707 122.1614 110.0085 101.4585 109.2411 112.0244 112.9945 110.4852 119.5731 120.4312 119.9847 118.9 120.716 120.3839 112.4045 124.8877 122.6723 121.2142 109.5954 129.1807 119.3768 119.5159 121.1073 118.479 120.8921 120.6283 119.8092 120.3824 119.8076 119.9456 119.5165 120.5356 120.2136 119.8154 119.9705 120.1164 119.8626 120.0209 119.929 120.0265 120.0443 120.6183 106.9386 132.4109 122.9475 106.7127 130.3397 112.7272 111.6241 108.9703 108.9328 106.296 108.0523 112.7635 110.729 110.7331 107.5983 107.6046 107.178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 21 21 8 8 22 22 12 12 11 11 13 13 8 8 13 13 8 8 11 11 2 2 7 7 1 1 25 25 26 26 9 9 17 17 9 9 16 16 7 7 27 27 3 3 11 11 8 8 28 28 10 10 30 30 10 10 31 31 16 16 32 32 17 17 33 33 2 2 2 5 5 5 3 3 3 6 6 6 1 1 1 1 1 2 2 2 2 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 9 9 9 13 13 8 8 21 21 12 12 22 22 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 10 10 10 16 16 16 16 17 17 17 17 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 10 25 26 4 7 7 14 5 23 11 15 6 24 2 14 2 14 12 27 12 27 1 4 1 4 15 28 15 28 16 17 16 17 16 17 18 30 18 30 19 31 19 31 3 15 3 15 14 29 14 29 12 29 12 29 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 35 36 37 35 36 37 38 39 40 38 39 40 92.5462 -148.7021 -32.0252 3.2468 -177.789 78.2081 -107.2321 18.935 -162.8826 162.9322 -19.1941 1.0184 -179.0612 174.1861 -0.1165 -5.4292 -179.7317 0.3574 -179.7699 179.9735 -0.1538 165.7961 -15.3468 -13.8103 165.0468 -174.4446 5.5239 -0.0085 179.96 -152.3708 28.8294 95.5825 -83.2174 -29.9922 151.208 -178.5056 1.8183 0.2996 -179.3764 178.7975 -1.7447 0.0026 179.4605 177.4299 -0.4981 -2.4432 179.6288 -177.2935 2.9955 0.3711 -179.34 -0.1112 179.6006 179.9208 -0.3673 -0.316 179.9358 179.3619 -0.3863 -0.29 179.6935 -179.7422 0.2413 0.0297 -179.816 179.7775 -0.0682 0.2743 -179.88 -179.7092 0.1365 -29.826 -152.813 87.9281 148.0553 25.0683 -94.1906 -1.1571 119.4652 -121.7904 178.7553 -60.6224 58.122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 12854 LenP2D= 39792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.14D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00035 0.00100 0.00216 0.00351 0.00587 0.01259 0.01588 0.01630 0.01736 0.01842 0.01989 0.02008 0.02026 0.02056 0.02087 0.02093 0.02105 0.02110 0.02114 0.02116 0.02124 0.02127 0.02149 0.02183 0.02206 0.02296 0.03968 0.04718 0.05509 0.05900 0.06493 0.06850 0.07081 0.07459 0.07580 0.07900 0.11379 0.13780 0.14882 0.15362 0.15616 0.15867 0.15957 0.15991 0.16004 0.16010 0.16024 0.16038 0.16089 0.16115 0.16673 0.16786 0.17780 0.20623 0.21437 0.22013 0.22103 0.22361 0.23069 0.23505 0.23917 0.24309 0.24672 0.24972 0.25146 0.25529 0.25643 0.26024 0.26208 0.28196 0.31307 0.32486 0.32727 0.32884 0.33013 0.33118 0.33383 0.33458 0.33677 0.33739 0.34008 0.34252 0.34313 0.34639 0.34745 0.34836 0.34932 0.34973 0.34999 0.35063 0.35793 0.36875 0.37524 0.40978 0.41806 0.41912 0.42131 0.42403 0.43990 0.45063 0.45368 0.45451 0.45659 0.45869 0.46616 0.46865 0.47466 0.50970 0.64564 0.70490 0.71322 0.88033 1.03496 RFO step: Lambda=-1.26996691D-08. 1 2 0.00132101 0.00000053 0.00000028 0.00000011 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 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 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 2.85219 2.63984 2.67799 2.71189 2.69868 2.67339 2.37668 2.34407 2.35634 2.69520 2.67673 2.82247 2.65952 2.85826 2.08082 2.08466 2.68233 2.67967 2.65817 2.06279 2.67661 2.66353 2.06685 2.05940 2.66812 2.07071 2.66973 2.07326 2.67402 2.07048 2.67276 2.07055 2.07086 2.84333 2.85623 2.08201 2.07798 2.08786 2.08592 2.08541 2.07716 2.03187 2.08518 2.18318 2.05983 2.13214 2.09051 2.14440 2.03341 2.10356 1.94505 1.79163 1.87788 1.95514 1.95406 1.93228 2.10144 2.10170 2.08003 2.11049 2.08511 2.08756 1.97356 2.19692 2.11270 2.14024 1.94262 2.20028 2.11785 2.06516 2.10016 2.06181 2.11105 2.11031 2.10002 2.07984 2.10328 2.10387 2.08655 2.09277 2.09743 2.09186 2.09389 2.09374 2.09414 2.09530 2.09126 2.09650 2.09542 2.14054 1.90311 2.23948 2.17510 1.89718 2.21091 1.93831 1.92174 1.87854 1.93191 1.88290 1.90906 1.92138 1.92293 1.91194 1.87198 1.91657 1.91874 1.61652 -2.57107 -0.53189 0.00972 -3.12353 1.12305 -2.08314 0.22118 -2.93118 3.13648 -0.00199 -0.00456 3.13632 3.08930 0.01483 -0.01186 -3.08634 -0.00872 3.14113 3.09344 -0.03990 -3.06744 0.08285 0.11528 -3.01762 -3.08596 0.05819 -0.00736 3.13679 -1.52651 1.61958 2.76045 -0.37664 0.57777 -2.55933 3.14084 0.01024 -0.00519 -3.13580 3.14092 -0.00193 0.00377 -3.13908 3.13952 -0.00503 -0.01035 3.12829 -3.13233 0.00275 0.01262 -3.13549 -0.00643 -3.14151 3.13255 -0.00253 0.00372 -3.14126 3.13417 -0.01081 -0.00086 -3.13935 -3.14118 0.00350 -0.00075 3.13853 -3.13895 0.00033 -0.00068 -3.13996 3.13782 -0.00147 -0.70192 -2.84806 1.35548 2.42812 0.28198 -1.79767 -1.04821 1.01289 3.12577 2.09266 -2.12944 -0.01655 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00005 -0.00007 0.00003 0.00002 -0.00005 0.00004 0.00000 -0.00006 -0.00005 0.00011 -0.00003 0.00008 -0.00013 0.00002 0.00053 0.00054 0.00056 0.00002 0.00005 -0.00013 -0.00009 -0.00024 -0.00009 0.00084 0.00094 -0.00035 -0.00049 -0.00001 -0.00005 -0.00002 -0.00006 -0.00001 -0.00002 0.00000 -0.00001 0.00073 0.00076 0.00072 0.00075 0.00004 0.00002 0.00007 0.00006 -0.00063 -0.00064 -0.00063 -0.00063 -0.00065 -0.00066 0.00005 0.00003 0.00006 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00014 0.00005 0.00015 0.00006 -0.00013 -0.00017 -0.00003 -0.00007 -0.00003 0.00001 -0.00002 0.00002 -0.00004 -0.00002 -0.00002 0.00001 -0.00005 -0.00001 -0.00006 -0.00001 -0.00002 0.00001 -0.00004 -0.00002 0.00006 0.00004 0.00002 0.00000 0.00104 0.00095 0.00103 0.00119 0.00110 0.00118 -0.00137 -0.00124 -0.00116 -0.00151 -0.00138 -0.00130 2.85218 2.63981 2.67802 2.71187 2.69870 2.67328 2.37667 2.34407 2.35637 2.69519 2.67672 2.82249 2.65951 2.85825 2.08082 2.08465 2.68231 2.67967 2.65818 2.06279 2.67659 2.66355 2.06685 2.05940 2.66814 2.07072 2.66972 2.07325 2.67401 2.07048 2.67276 2.07054 2.07086 2.84333 2.85623 2.08200 2.07798 2.08788 2.08593 2.08539 2.07718 2.03189 2.08518 2.18319 2.05984 2.13216 2.09048 2.14439 2.03342 2.10356 1.94495 1.79166 1.87792 1.95517 1.95407 1.93227 2.10146 2.10167 2.08004 2.11048 2.08512 2.08755 1.97353 2.19694 2.11271 2.14029 1.94257 2.20029 2.11785 2.06518 2.10015 2.06180 2.11105 2.11032 2.10001 2.07984 2.10328 2.10387 2.08654 2.09278 2.09743 2.09187 2.09389 2.09374 2.09415 2.09529 2.09127 2.09649 2.09542 2.14055 1.90313 2.23945 2.17512 1.89723 2.21084 1.93834 1.92176 1.87850 1.93195 1.88291 1.90900 1.92132 1.92304 1.91191 1.87207 1.91644 1.91877 1.61706 -2.57053 -0.53133 0.00975 -3.12348 1.12293 -2.08323 0.22094 -2.93128 3.13732 -0.00105 -0.00491 3.13583 3.08929 0.01478 -0.01188 -3.08639 -0.00873 3.14111 3.09344 -0.03991 -3.06671 0.08360 0.11600 -3.01687 -3.08593 0.05821 -0.00729 3.13685 -1.52714 1.61895 2.75983 -0.37727 0.57712 -2.55998 3.14089 0.01027 -0.00514 -3.13576 3.14091 -0.00193 0.00376 -3.13909 3.13965 -0.00498 -0.01020 3.12835 -3.13246 0.00257 0.01259 -3.13556 -0.00646 -3.14150 3.13253 -0.00251 0.00367 -3.14128 3.13415 -0.01080 -0.00091 -3.13936 -3.14124 0.00349 -0.00077 3.13854 -3.13900 0.00031 -0.00061 -3.13992 3.13784 -0.00147 -0.70088 -2.84711 1.35651 2.42931 0.28308 -1.79648 -1.04958 1.01165 3.12461 2.09114 -2.13081 -0.01785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.004949 0.001321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.444918e-08 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 1 1 2 2 3 3 4 5 6 7 7 7 8 9 9 9 10 10 11 11 12 14 14 15 16 16 17 17 18 18 19 19 20 21 22 23 23 23 24 24 24 9 13 8 21 12 22 13 21 22 8 11 13 14 10 25 26 16 17 12 27 15 15 28 29 18 30 19 31 20 32 20 33 34 23 24 35 36 37 38 39 40 1.5093 1.3969 1.4171 1.4351 1.4281 1.4147 1.2577 1.2404 1.2469 1.4262 1.4165 1.4936 1.4074 1.5125 1.1011 1.1032 1.4194 1.418 1.4066 1.0916 1.4164 1.4095 1.0937 1.0898 1.4119 1.0958 1.4128 1.0971 1.415 1.0957 1.4144 1.0957 1.0959 1.5046 1.5114 1.1018 1.0996 1.1048 1.1038 1.1036 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 12 8 8 11 2 2 7 1 1 1 10 10 25 9 9 16 7 7 12 3 3 11 1 1 4 8 8 15 12 12 14 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 2 2 5 3 3 6 21 21 21 35 35 36 22 22 22 38 38 39 1 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 21 22 11 13 13 7 14 14 10 25 26 25 26 26 16 17 17 12 27 27 11 15 15 4 7 7 15 28 28 14 29 29 18 30 30 19 31 31 20 32 32 20 33 33 19 34 34 5 23 23 6 24 24 35 36 37 36 37 37 38 39 40 39 40 40 116.4173 119.4721 125.0868 118.0197 122.1625 119.7774 122.8651 116.5056 120.525 111.4434 102.6528 107.5948 112.0212 111.9594 110.7115 120.4039 120.4185 119.1771 120.9223 119.4678 119.6082 113.0769 125.8743 121.0486 122.6269 111.3042 126.067 121.3441 118.3252 120.3306 118.1331 120.9541 120.9117 120.3222 119.1658 120.5089 120.543 119.5502 119.9067 120.174 119.8547 119.971 119.9626 119.9853 120.0519 119.8206 120.1207 120.0586 122.6439 109.0402 128.3125 124.6239 108.7002 126.6758 111.057 110.1079 107.6326 110.6901 107.8825 109.3809 110.0867 110.176 109.5461 107.2567 109.8115 109.9358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 21 21 8 8 22 22 12 12 11 11 13 13 8 8 13 13 8 8 11 11 2 2 7 7 1 1 25 25 26 26 9 9 17 17 9 9 16 16 7 7 27 27 3 3 11 11 8 8 28 28 10 10 30 30 10 10 31 31 16 16 32 32 17 17 33 33 2 2 2 5 5 5 3 3 3 6 6 1 1 1 1 1 2 2 2 2 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 9 9 9 13 13 8 8 21 21 12 12 22 22 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 10 10 10 10 10 10 16 16 16 16 17 17 17 17 12 12 12 12 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 10 25 26 4 7 7 14 5 23 11 15 6 24 2 14 2 14 12 27 12 27 1 4 1 4 15 28 15 28 16 17 16 17 16 17 18 30 18 30 19 31 19 31 3 15 3 15 14 29 14 29 12 29 12 29 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 35 36 37 35 36 37 38 39 40 38 39 92.6201 -147.3115 -30.4751 0.557 -178.965 64.3463 -119.3552 12.6726 -167.9445 179.7068 -0.1142 -0.2615 179.6977 177.004 0.8495 -0.6796 -176.8341 -0.4998 179.9733 177.2409 -2.286 -175.7512 4.7468 6.6049 -172.8971 -176.8127 3.3339 -0.4218 179.7249 -87.4625 92.7952 158.1624 -21.5799 33.1037 -146.6386 179.9569 0.5867 -0.2976 -179.6678 179.9614 -0.1107 0.216 -179.8562 179.881 -0.2883 -0.5928 179.2379 -179.4693 0.1574 0.7229 -179.6504 -0.3685 -179.9954 179.4819 -0.145 0.213 -179.981 179.5747 -0.6193 -0.0491 -179.8718 -179.9766 0.2007 -0.043 179.8247 -179.8488 0.0189 -0.0388 -179.9066 179.7838 -0.084 -40.217 -163.1816 77.6635 139.1208 16.1562 -102.9987 -60.0579 58.0341 179.0934 119.9003 -122.0077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1889999999998 AuxInfo=1/0/N:24,23,20,18,19,16,17,15,14,11,9,22,21,10,12,7,8,13,6,5,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:40OOOO1O1O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1;s9;s7;s3s11;s1s4s7;s8;s12s14;s10;s10;s16;s17;s18s19;s2s5;s3s6;s21;s22;s9;s9;s11;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.193991 0.000000 4.793771 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7.949853 5.745436 8.643311 10.127149 6.486765 7.679310 3.843964 2.458208 6.523010 7.698741 5.499443 8.692323 8.723080 2.828043 1.412761 2.448108 0.000000 5.102086 7.948796 8.553821 5.679492 8.708038 10.610231 6.710653 7.727536 4.352287 2.839761 6.967821 8.128280 5.684012 8.781368 8.981325 2.450344 2.447899 1.415029 1.414363 0.000000 4.536429 1.435068 6.516929 2.748056 1.240426 7.594461 3.177041 2.463498 5.303491 6.183310 4.501215 5.134805 3.227478 3.501324 4.749609 6.025106 7.481574 7.204197 8.462323 8.342455 0.000000 6.237038 6.632108 1.414695 7.376840 7.390652 1.246922 4.959967 5.247231 7.670108 8.212660 3.716120 2.522572 6.231880 4.472366 3.071308 8.884974 8.391524 9.649828 9.199809 9.798850 7.562364 0.000000 5.526960 2.394188 7.901090 3.356292 2.473190 8.928132 4.444795 3.722653 6.013744 6.708338 5.831759 6.499821 4.223118 4.712530 6.046879 6.263261 8.085084 7.324495 8.934586 8.601378 1.504623 8.942166 0.000000 6.912770 7.976875 2.378434 8.385549 8.603255 2.467926 6.066167 6.568031 8.230993 8.705350 4.701296 3.763044 7.174493 5.922262 4.540474 9.521145 8.650483 10.211649 9.407227 10.161308 8.852856 1.511450 10.252223 0.000000 2.053916 6.187608 6.383364 3.709242 5.697249 8.674008 4.399031 5.703806 1.101121 2.179253 4.575353 5.937111 3.257055 6.840664 6.965376 3.442408 2.683864 4.615310 4.082759 4.872645 6.047083 7.773622 6.856924 8.172994 0.000000 2.121695 5.107517 6.917312 2.366928 4.625000 9.033615 3.996605 5.022685 1.103154 2.180044 4.719756 6.113240 2.544801 6.349149 6.835931 2.726661 3.408442 4.110014 4.592719 4.873474 4.785977 8.327179 5.326623 9.008188 1.813451 0.000000 2.320918 4.658996 2.532149 3.972097 5.057880 4.799927 2.172365 3.429888 3.725386 4.389221 1.091581 2.165048 2.717694 3.898307 3.440908 5.202896 4.776449 6.183953 5.832251 6.461692 5.265573 3.944895 6.555857 4.603899 3.901557 4.430941 0.000000 5.820677 2.577713 4.695716 5.066022 4.050582 4.737320 3.439223 2.153507 7.158665 7.823146 3.900278 3.424128 4.706999 1.093730 2.177120 7.816427 8.775739 8.748962 9.618239 9.607132 3.635878 5.184658 4.649880 6.681441 7.807447 7.166912 4.991838 0.000000 6.081245 4.581055 2.822592 6.280229 5.692535 2.217235 3.954849 3.444439 7.581176 8.210945 3.446936 2.186711 5.447123 2.180012 1.089789 8.527762 8.822345 9.388841 9.659714 9.924418 5.623510 2.822533 6.876184 4.331336 7.994898 7.920863 4.342019 2.521662 0.000000 3.368045 5.104803 7.638828 2.638331 5.614601 9.578311 4.562429 5.299061 2.741081 2.175195 5.444388 6.723895 3.252405 6.605113 7.246546 1.095773 3.436913 2.182906 3.923772 3.446268 5.180502 8.990954 5.267039 9.776271 3.771972 2.531051 5.344014 7.285807 8.298574 0.000000 3.460303 7.653081 6.825022 5.267257 7.743734 9.149423 5.654350 7.023013 2.747292 2.179218 5.482098 6.704600 4.720679 8.006142 7.892752 3.441039 1.097120 3.920740 2.178339 3.441646 7.864658 8.117572 8.615019 8.227265 2.454611 3.723853 4.595562 9.027288 8.838661 4.341715 0.000000 5.375550 7.051187 9.050361 4.999817 7.989732 10.918826 6.510946 7.203431 4.718969 3.447136 7.161877 8.308070 5.435315 8.339877 8.857919 2.175798 3.919268 1.095650 3.441217 2.179857 7.389483 10.307446 7.306271 10.955491 5.572883 4.818827 6.966207 8.981293 9.821575 2.513649 5.016388 0.000000 5.430319 9.066736 8.368640 6.765466 9.604038 10.538664 7.314404 8.549122 4.720314 3.449322 7.185839 8.287353 6.420231 9.484895 9.389599 3.923722 2.177997 3.441903 1.095685 2.180155 9.465590 9.548719 9.993093 9.591410 4.776938 5.538055 6.404499 10.441006 10.277400 5.019449 2.507376 4.347787 0.000000 6.163328 8.820848 9.366014 6.665704 9.707160 11.350538 7.664243 8.625409 5.448137 3.935612 7.892048 8.985599 6.699368 9.628790 9.811711 3.443235 3.441238 2.181631 2.180365 1.095851 9.274449 10.553319 9.459471 10.871232 5.948502 5.949214 7.399514 10.422141 10.715129 4.352676 4.347094 2.512299 2.511961 0.000000 6.263223 2.525421 8.165313 4.108417 3.262493 8.956134 4.900782 3.938540 6.849811 7.421146 6.244431 6.739118 4.897947 4.696243 6.092924 6.869709 8.769566 7.808740 9.525292 9.098351 2.160783 9.100439 1.101755 10.478723 7.742258 6.241395 7.067349 4.413840 6.813979 5.879238 9.348274 7.686335 10.578926 9.888738 0.000000 6.157925 3.333852 8.660921 4.057977 2.667248 9.679048 5.243732 4.577515 6.524996 7.333727 6.603193 7.281871 4.945442 5.524092 6.836064 6.942145 8.729865 8.051675 9.637681 9.338926 2.147243 9.696497 1.099617 10.992001 7.280325 5.720997 7.286903 5.421221 7.640616 5.926373 9.215644 8.042953 10.700405 10.219048 1.810830 0.000000 5.161393 2.768203 8.085072 2.850163 3.052902 9.314461 4.464118 4.006876 5.439597 5.968712 5.880441 6.717745 3.931246 5.166982 6.436866 5.378891 7.365244 6.382676 8.129416 7.703629 2.119360 9.218235 1.104847 10.461490 6.359904 4.711751 6.483090 5.254742 7.343806 4.336037 7.987002 6.306996 9.207963 8.533004 1.783848 1.798937 0.000000 6.762508 8.182651 2.641688 8.390620 8.511346 3.170703 6.147276 6.770544 8.018480 8.616769 4.767361 4.011586 7.153036 6.251741 4.927252 9.557891 8.536783 10.332918 9.398375 10.262269 8.906321 2.156125 10.352765 1.103821 7.826010 8.791431 4.530051 7.067976 4.841852 9.828971 8.000389 11.146088 9.564712 11.028696 10.681785 11.015946 10.567364 0.000000 6.740773 8.166743 2.626965 8.328847 8.932364 3.181846 6.131101 6.767088 7.975398 8.274786 4.747239 4.002048 7.114936 6.255026 4.928660 9.083138 8.083743 9.652477 8.720676 9.486281 9.100925 2.157055 10.447649 1.103552 7.927213 8.837196 4.496336 7.077914 4.850382 9.439727 7.670433 10.406124 8.825299 10.130349 10.682460 11.244288 10.545520 1.777348 0.000000 7.988411 8.777467 3.329591 9.382897 9.453279 2.624267 7.017030 7.389266 9.322241 9.784337 5.691046 4.629488 8.191090 6.596457 5.188055 10.569654 9.717663 11.228641 10.432672 11.166896 9.688424 2.145778 11.081895 1.099187 9.270512 10.086930 5.672079 7.240149 4.766990 10.811951 9.296990 11.945135 10.586183 11.841087 11.244218 11.820002 11.345272 1.802519 1.803672 0.000000 0.2538606 0.1432600 0.0997613 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= 257 257 257 257 258 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 12755 LenP2D= 39265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.31D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 258 259 259 259 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1144.94795004535 -1144.83971114038 0.108238904971 -1145.23759180248 -0.397880662101 -1145.31397980166 -0.076387999179 -1145.42053972187 -0.106559920212 -1145.42775426693 -0.007214545058 -1145.42897112991 -0.001216862982 -1145.42917777970 -0.000206649784 -1145.42919370956 -0.000015929857 -1145.42955701021 -0.000363300659 -1145.42956246215 -0.000005451931 -1145.42955978973 0.000002672411 -1145.42956332878 -0.000003539045 -1145.42956344590 -0.000000117118 -1145.42956345021 -0.000000004309 -1145.42956345037 -0.000000000169 -1145.42956345052 -0.000000000143 -1145.42956345050 0.000000000021 -1145.42956345 18 1.141424841070e+03 -6.594740684239e+03 2.349424347995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. 1.04971877e+00 -6.98856362e-01 -9.24849686e-02 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000024279 -0.018239807 -0.007258077 0.006236859 -0.000312629 0.018742831 0.009609278 0.000606664 -0.010341335 -0.002619424 0.065138495 0.015254236 -0.030267713 0.010314718 -0.061025841 -0.049603508 -0.012480502 0.050187449 0.000483745 0.003490672 -0.000224069 -0.007436209 -0.002918338 0.003481249 0.001445459 -0.000778252 -0.012442872 -0.002516778 0.005636557 -0.006436779 0.000749980 -0.002191337 -0.001687309 0.007068305 0.003016398 -0.002851328 -0.003160970 -0.050509502 -0.010298910 0.002234585 0.005925657 0.001466553 -0.014176575 -0.008901263 0.002496999 0.000220659 0.003538596 -0.002816658 -0.005098780 -0.006971389 -0.001191370 0.007583655 0.007392701 0.001636934 -0.000462332 -0.007815130 0.005382557 0.006814407 -0.000737966 0.008032337 0.022753451 -0.006298107 0.049674296 0.040330274 0.004333757 -0.043382275 0.007221014 0.021635835 0.007813221 0.003949726 -0.018609607 -0.013726090 0.002897785 0.004680850 0.000722087 0.003240269 -0.001564787 0.000779348 -0.002390962 0.000363803 0.001242064 -0.000242163 0.001129547 0.001162703 0.003763082 0.003516838 -0.000682869 -0.000631919 0.004394398 -0.003397960 -0.001789590 -0.001854300 -0.000366628 0.003114015 0.003511367 0.001142811 -0.000137642 -0.003807073 0.002821724 0.003151997 -0.000296118 0.004025246 -0.001684449 -0.003220207 -0.001761080 -0.000948779 0.001043543 -0.002157423 -0.003453914 -0.002217991 -0.001586548 -0.002284144 0.002403101 0.003821379 -0.001663131 -0.001266345 0.002140525 -0.002323841 -0.001082848 0.001608873 0.065138495 0.015030802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1145.45181919033 -1145.45186021404 -0.000041023704 -1145.45194030445 -0.000080090414 -1145.45193888337 0.000001421080 -1145.45194124567 -0.000002362302 -1145.45194448145 -0.000003235773 -1145.45194509045 -0.000000609003 -1145.45194510374 -0.000000013295 -1145.45194510470 -0.000000000955 -1145.45194510487 -0.000000000169 -1145.45194510485 0.000000000018 -1145.45194510 11 1.140084312868e+03 -6.528519732903e+03 2.317209351411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.829615 -18.811767 -18.810258 -18.779749 -18.766810 -18.766365 -10.051606 -10.039624 -10.037829 -9.988014 -9.986615 -9.962338 -9.946270 -9.928689 -9.928599 -9.926663 -9.923130 -9.919184 -9.914857 -9.914524 -9.913918 -9.912513 -9.910418 -9.905522 -1.028241 -1.016997 -1.009194 -0.958516 -0.945659 -0.933716 -0.804772 -0.785066 -0.729811 -0.722388 -0.703924 -0.697902 -0.681182 -0.672393 -0.644008 -0.610891 -0.586578 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0.344780 0.345702 0.355648 0.359703 0.362532 0.365629 0.367689 0.377777 0.378733 0.386509 0.387941 0.391420 0.394834 0.398566 0.405195 0.414842 0.419459 0.430882 0.435349 0.440857 0.444706 0.451053 0.465285 0.476632 0.479407 0.487768 0.497517 0.509979 0.515172 0.525350 0.535605 0.549528 0.572611 0.587404 0.600405 0.609819 0.612881 0.616084 0.620920 0.635125 0.647345 0.655678 0.658809 0.669184 0.678122 0.690980 0.697996 0.711573 0.719555 0.738678 0.762233 0.774912 0.793805 0.804341 0.815043 0.829829 0.850980 0.852773 0.868052 0.875718 0.890441 0.903455 0.908224 0.910227 0.917357 0.941779 0.956769 0.965933 0.975588 0.989813 0.999416 1.009629 1.024214 1.036290 1.039590 1.042375 1.067641 1.080342 1.091069 1.098736 1.105788 1.112624 1.124924 1.134206 1.172748 1.179225 1.213468 1.255295 1.276083 1.289424 1.293298 1.311677 1.328432 1.366876 1.438431 1.482110 1.635402 1.672042 1.674243 1.727963 1.783719 1.805501 22.258462 22.304272 22.357742 22.379735 22.489246 22.513530 22.542461 22.550375 22.581690 22.590837 22.598643 22.615371 22.647546 22.656708 22.670275 22.700239 22.764876 22.768484 41.492739 41.504354 41.520556 41.529066 41.550207 41.579572 29.114923 29.114875 29.115498 29.116782 29.116547 29.116503 15.958557 15.955949 15.958296 15.956668 15.955836 15.957806 15.953016 15.952474 15.954421 15.953841 15.955438 15.954749 15.955139 15.956089 15.956091 15.955864 15.954762 15.954696 2.513065 2.462407 2.514788 2.808325 2.801158 2.816097 1.612732 1.503634 1.699612 1.651796 1.647763 1.579760 1.607975 1.648706 1.706205 1.722595 1.704299 1.680966 1.444092 1.844776 1.480180 1.649808 1.440189 1.237481 1.566237 1.747897 1.784959 1.346627 1.503568 1.707061 1.565558 1.466446 1.795398 1.417136 1.673381 1.405135 1.801199 1.212414 1.272855 1.291357 1.408839 1.458502 1.457860 1.636373 1.666873 1.187409 1.671991 1.796106 2.088143 1.552025 1.723081 1.659408 1.984902 2.290724 2.294969 1.356345 2.454179 2.152030 2.235744 1.163312 1.674387 1.898504 1.859675 1.981511 1.548852 2.095258 1.374977 2.064023 2.065242 2.210937 2.370456 2.333694 1.755776 1.276942 1.436580 1.617821 1.705578 1.430122 1.485858 1.139695 1.510261 1.241437 1.331603 1.734132 1.368722 1.263534 1.463276 1.345202 1.316541 1.091721 1.432440 1.763421 1.560393 1.444958 1.889005 1.771499 1.825641 1.060303 1.469303 1.697892 1.451342 1.263015 1.394529 1.343055 1.480250 1.549984 1.350234 1.313848 1.629020 1.562926 1.555785 1.516462 1.215669 1.574703 1.537937 1.506008 1.388068 1.594088 1.942551 1.571439 1.995800 1.609152 1.867889 1.772010 1.709263 2.058846 1.728969 1.763313 1.873857 2.184159 2.069815 1.755339 2.285028 1.710136 1.787919 1.686059 2.101980 1.822694 1.961062 2.163670 1.754880 1.677475 2.257264 2.172740 1.924445 2.198019 2.954553 2.014851 2.519428 2.349970 2.196880 2.234731 2.443475 2.069011 2.334073 2.203591 2.784702 2.170845 2.749943 2.613242 2.117734 2.797674 2.388284 2.454697 1.995278 2.468206 2.651291 2.619354 2.406678 2.627754 2.448733 2.337624 2.448373 2.574982 2.685380 2.621843 2.641733 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13242 0.85924 0.95031 0.90869 1.00743 1.19915 1.20166 0.21862 0.39716 0.40413 1.13235 0.85931 0.94625 0.90658 1.28462 0.96967 1.17854 0.46948 0.15399 0.38721 1.13234 0.85933 0.94767 0.89202 1.20526 1.00635 1.22635 0.37583 0.18449 0.45027 1.13251 0.85916 0.97036 0.87300 1.27137 1.04240 1.06830 0.43843 0.23645 0.37776 1.13254 0.85912 0.97880 0.85552 1.01107 1.30576 1.05955 0.36918 0.42124 0.20966 1.13254 0.85915 0.97792 0.85701 1.05232 1.29048 1.03455 0.24293 0.42710 0.35072 1.17429 0.81384 0.74922 0.46777 0.87730 0.90362 0.84251 -0.03651 -0.10888 0.15448 1.17442 0.81386 0.77017 0.34610 0.93594 0.77366 0.82138 -0.01381 -0.02793 0.12848 1.17441 0.81406 0.74344 0.71590 0.72874 0.92437 0.93901 0.05525 0.20067 0.18077 1.17439 0.81404 0.75831 0.36655 0.84861 0.85751 0.88286 0.00783 -0.04580 -0.13711 1.17434 0.81392 0.74929 0.61921 0.92649 0.89969 0.79892 0.17552 0.13974 0.21501 1.17443 0.81400 0.77148 0.31844 0.94975 0.74890 0.83790 -0.09322 -0.05204 0.14211 1.17459 0.81377 0.80179 0.23901 0.85088 0.84638 0.75410 0.06805 0.08808 0.12885 1.17436 0.81403 0.75207 0.56284 0.90871 0.90605 0.81085 0.13582 0.04850 0.22990 1.17437 0.81406 0.75468 0.54911 0.91598 0.92154 0.78269 0.14574 0.05898 0.18418 1.17441 0.81403 0.75513 0.56228 0.86228 0.85967 0.88441 0.16960 0.22217 0.05940 1.17441 0.81406 0.75486 0.54585 0.85090 0.84600 0.90867 0.12344 0.16689 0.20267 1.17442 0.81414 0.75617 0.52183 0.84555 0.84975 0.90836 0.07252 0.12543 0.16007 1.17442 0.81416 0.75585 0.52205 0.85921 0.85866 0.88623 0.16524 0.18205 0.00769 1.17443 0.81417 0.75715 0.53218 0.85692 0.84241 0.89865 0.16140 0.09520 0.09912 1.17476 0.81392 0.81796 0.23495 0.70051 0.84164 0.85484 0.14316 0.09329 0.05458 1.17471 0.81401 0.81429 0.24000 0.81309 0.83799 0.76314 0.07663 0.07477 0.12980 1.17416 0.81433 0.72839 0.71276 0.94568 0.88025 0.92437 0.22377 0.15488 0.19291 1.17417 0.81432 0.72733 0.71836 0.94203 0.88159 0.92327 0.20975 0.15873 0.19935 0.51462 0.25955 0.50793 0.24858 0.50602 0.19236 0.51008 0.23237 0.50491 0.18538 0.51228 0.22208 0.51578 0.25086 0.51566 0.25526 0.51587 0.25596 0.51568 0.25351 0.50414 0.24911 0.50550 0.25264 0.49893 0.22623 0.50208 0.24289 0.50228 0.24334 0.50490 0.24700 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 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.278814 -0.288005 -0.279919 -0.269727 -0.202446 -0.224719 0.162352 0.277727 -0.476625 0.472803 -0.512131 0.388249 0.234488 -0.343142 -0.301332 -0.363363 -0.387764 -0.228248 -0.225561 -0.231643 0.270392 0.261570 -0.751500 -0.748890 0.225835 0.243491 0.301619 0.257550 0.309715 0.265648 0.233359 0.229080 0.228170 0.230819 0.246750 0.241860 0.274840 0.255030 0.254384 0.248096 0.00000 1.07834989e+00 -6.66617182e-01 2.01109868e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7409 -1.6944 0.5112 3.2626 -133.7886 -122.7281 -134.0509 -6.4721 -3.2866 14.4777 -3.5994 7.4611 -3.8617 -6.4721 -3.2866 14.4777 83.0021 -26.9290 37.9086 3.1470 23.2761 49.5616 30.9394 -9.5398 1.3251 -24.9108 -7630.9781 -4541.0112 -916.8485 -1242.9766 -333.7218 -823.1455 -156.6937 -363.2203 -417.5304 -2325.2172 -1315.3994 -977.0644 -74.0547 -107.5235 -170.1765 0 -1145.4519451 6.084E-9 7.46E-6 -2.6760605,5.5471389,-2.8710784,-4.8118417,-2.443501,10.7638258 C01 [X(C18H16O6)] 1.0783499 -0.6666172 0.2011099 @ 0.000013681 -0.000014712 -0.000008043 0.000001397 0.000003842 -0.000006557 -0.000016079 -0.000016304 0.000018490 0.000006589 -0.000006330 -0.000004435 0.000004113 0.000000191 -0.000001022 -0.000012092 -0.000003405 0.000006167 0.000006535 -0.000007019 -0.000003478 -0.000011819 0.000003068 0.000004162 0.000007065 0.000002643 -0.000001837 -0.000003122 0.000006813 -0.000001588 -0.000000629 -0.000003238 -0.000002064 -0.000000693 0.000000017 -0.000010601 -0.000021722 0.000022023 0.000013814 0.000004557 0.000002336 -0.000004450 0.000001062 0.000000065 0.000003366 -0.000007101 -0.000002973 -0.000002524 0.000020748 -0.000009923 0.000007878 -0.000004862 -0.000002197 0.000001358 -0.000002160 0.000001753 -0.000008982 -0.000005449 0.000007237 0.000015016 -0.000004307 -0.000009764 -0.000001694 0.000031332 0.000020548 -0.000016175 -0.000007709 0.000004442 -0.000000128 -0.000005106 -0.000003792 -0.000004130 0.000001308 0.000000163 0.000001233 -0.000001026 0.000000605 -0.000000155 -0.000000149 0.000001543 0.000001477 -0.000001467 -0.000001582 -0.000002188 0.000000162 -0.000000294 -0.000002057 0.000000950 0.000003941 0.000002312 -0.000002779 0.000001214 0.000003011 -0.000002955 0.000003017 0.000000132 0.000000498 0.000000862 0.000004118 -0.000001546 0.000000834 0.000001704 0.000002295 -0.000000614 -0.000001797 -0.000000571 -0.000001763 -0.000005065 0.000001300 -0.000000268 -0.000005118 0.000003777 -0.000000101 0.000002408 0.000002505 -0.000001481 0.000003024 0.000003469 -0.000001398 0.000004417 312.1889999999998 AuxInfo=1/0/N:24,23,20,18,19,16,17,15,14,11,9,22,21,10,12,7,8,13,6,5,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:40OOOO1O1O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1;s9;s7;s3s11;s1s4s7;s8;s12s14;s10;s10;s16;s17;s18s19;s2s5;s3s6;s21;s22;s9;s9;s11;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000196449 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1889999999998 0 1 AuxInfo=1/0/N:24,23,20,18,19,16,17,15,14,11,9,22,21,10,12,7,8,13,6,5,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:40OOOO1O1O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1;s9;s7;s3s11;s1s4s7;s8;s12s14;s10;s10;s16;s17;s18s19;s2s5;s3s6;s21;s22;s9;s9;s11;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21886.inp" -scrdir="/scratch/" chk=000196449-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000196449 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000174 0.000038 0.087439 0.024782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.433240e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1925.7741108169 272 640 272 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 312.1889999999998 AuxInfo=1/0/N:24,23,20,18,19,16,17,15,14,11,9,22,21,10,12,7,8,13,6,5,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:40OOOO1O1O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1;s9;s7;s3s11;s1s4s7;s8;s12s14;s10;s10;s16;s17;s18s19;s2s5;s3s6;s21;s22;s9;s9;s11;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.364649 0.000000 4.823248 5.646923 0.000000 2.329754 2.815672 6.056785 0.000000 4.372480 2.349149 6.333143 3.048612 0.000000 6.991986 6.604433 2.358125 7.806583 7.499032 0.000000 2.387120 2.497206 3.695228 2.454461 3.236990 5.358613 0.000000 3.728964 1.417131 4.231262 3.000717 2.818945 5.312369 1.426238 0.000000 1.509316 5.371770 6.256619 2.762101 5.146965 8.474410 3.787150 5.015994 0.000000 2.496983 6.039739 6.831160 3.447730 6.271690 9.037271 4.550262 5.732582 1.512526 0.000000 2.709465 3.759883 2.364912 3.695188 4.390335 4.322513 1.416465 2.436928 4.214790 4.915345 0.000000 4.115124 4.223801 1.428079 4.899242 5.051111 2.947514 2.456169 2.809823 5.618966 6.265452 1.406641 0.000000 1.396942 2.991285 4.876325 1.257685 3.280412 6.760389 1.493585 2.555947 2.470948 3.303154 2.517644 3.816062 0.000000 4.843544 2.401889 3.778156 4.401223 3.777740 4.261532 2.460449 1.407359 6.239127 6.920154 2.806792 2.423943 3.840592 0.000000 5.024050 3.714199 2.533035 5.206732 4.819365 2.890511 2.865064 2.455806 6.516862 7.171816 2.457643 1.416399 4.357505 1.409480 0.000000 3.326145 5.838020 7.531921 3.342751 6.368271 9.582142 4.871256 5.804082 2.544718 1.419427 5.498840 6.793208 3.608967 7.038745 7.490828 0.000000 3.373046 7.234526 7.071535 4.779929 7.517918 9.336828 5.472961 6.751829 2.543695 1.418020 5.513598 6.776203 4.424409 7.809850 7.844262 2.447050 0.000000 4.572441 6.881804 8.359750 4.616097 7.661957 10.351445 5.984976 6.858012 3.842364 2.455984 6.507944 7.711180 4.864641 8.003859 8.404018 1.411909 2.823621 0.000000 4.609218 8.102809 7.949854 5.745436 8.643311 10.127150 6.486766 7.679311 3.843965 2.458209 6.523011 7.698741 5.499444 8.692323 8.723080 2.828043 1.412761 2.448108 0.000000 5.102086 7.948796 8.553821 5.679492 8.708038 10.610232 6.710653 7.727536 4.352287 2.839761 6.967821 8.128279 5.684012 8.781368 8.981325 2.450344 2.447900 1.415030 1.414363 0.000000 4.536429 1.435069 6.516929 2.748057 1.240425 7.594461 3.177041 2.463498 5.303491 6.183310 4.501214 5.134805 3.227478 3.501324 4.749608 6.025106 7.481574 7.204198 8.462324 8.342455 0.000000 6.237038 6.632108 1.414694 7.376840 7.390651 1.246922 4.959967 5.247231 7.670108 8.212659 3.716120 2.522572 6.231880 4.472366 3.071308 8.884975 8.391524 9.649828 9.199809 9.798850 7.562363 0.000000 5.526960 2.394189 7.901091 3.356292 2.473190 8.928132 4.444795 3.722654 6.013744 6.708338 5.831759 6.499822 4.223118 4.712531 6.046880 6.263261 8.085084 7.324495 8.934587 8.601378 1.504624 8.942167 0.000000 6.912770 7.976875 2.378434 8.385549 8.603254 2.467926 6.066167 6.568030 8.230992 8.705349 4.701296 3.763043 7.174493 5.922262 4.540474 9.521144 8.650483 10.211649 9.407227 10.161307 8.852855 1.511449 10.252222 0.000000 2.053916 6.187608 6.383364 3.709242 5.697248 8.674008 4.399031 5.703806 1.101121 2.179253 4.575353 5.937111 3.257055 6.840664 6.965376 3.442408 2.683864 4.615310 4.082759 4.872645 6.047083 7.773622 6.856924 8.172994 0.000000 2.121695 5.107517 6.917312 2.366928 4.624999 9.033615 3.996604 5.022685 1.103155 2.180044 4.719756 6.113239 2.544801 6.349148 6.835931 2.726660 3.408442 4.110014 4.592720 4.873474 4.785977 8.327179 5.326623 9.008188 1.813452 0.000000 2.320918 4.658996 2.532150 3.972097 5.057879 4.799927 2.172365 3.429888 3.725385 4.389221 1.091582 2.165047 2.717694 3.898307 3.440908 5.202896 4.776449 6.183954 5.832252 6.461692 5.265574 3.944894 6.555857 4.603898 3.901557 4.430942 0.000000 5.820677 2.577713 4.695716 5.066022 4.050581 4.737321 3.439223 2.153507 7.158665 7.823145 3.900277 3.424129 4.707000 1.093730 2.177120 7.816427 8.775739 8.748962 9.618239 9.607132 3.635878 5.184658 4.649880 6.681441 7.807447 7.166912 4.991838 0.000000 6.081245 4.581054 2.822592 6.280229 5.692535 2.217235 3.954849 3.444439 7.581175 8.210945 3.446936 2.186712 5.447123 2.180011 1.089789 8.527762 8.822344 9.388841 9.659714 9.924418 5.623509 2.822533 6.876184 4.331335 7.994898 7.920863 4.342019 2.521662 0.000000 3.368044 5.104803 7.638828 2.638330 5.614601 9.578311 4.562428 5.299061 2.741081 2.175195 5.444387 6.723895 3.252405 6.605112 7.246545 1.095773 3.436913 2.182906 3.923773 3.446268 5.180502 8.990954 5.267038 9.776271 3.771972 2.531050 5.344014 7.285807 8.298573 0.000000 3.460303 7.653081 6.825022 5.267256 7.743734 9.149424 5.654350 7.023013 2.747292 2.179218 5.482099 6.704599 4.720679 8.006142 7.892753 3.441039 1.097120 3.920740 2.178339 3.441646 7.864658 8.117572 8.615019 8.227264 2.454611 3.723854 4.595562 9.027288 8.838661 4.341716 0.000000 5.375550 7.051188 9.050361 4.999817 7.989732 10.918827 6.510946 7.203432 4.718969 3.447137 7.161878 8.308070 5.435315 8.339877 8.857920 2.175798 3.919269 1.095650 3.441218 2.179857 7.389484 10.307447 7.306272 10.955491 5.572884 4.818827 6.966208 8.981293 9.821576 2.513649 5.016388 0.000000 5.430319 9.066736 8.368640 6.765466 9.604038 10.538665 7.314404 8.549123 4.720315 3.449323 7.185840 8.287353 6.420232 9.484896 9.389599 3.923722 2.177998 3.441904 1.095685 2.180155 9.465591 9.548719 9.993094 9.591410 4.776939 5.538056 6.404500 10.441007 10.277400 5.019449 2.507376 4.347787 0.000000 6.163328 8.820848 9.366015 6.665703 9.707160 11.350539 7.664243 8.625409 5.448137 3.935612 7.892048 8.985599 6.699368 9.628790 9.811711 3.443234 3.441239 2.181631 2.180365 1.095851 9.274450 10.553318 9.459470 10.871231 5.948502 5.949214 7.399514 10.422140 10.715129 4.352676 4.347094 2.512299 2.511962 0.000000 6.263223 2.525421 8.165313 4.108417 3.262493 8.956134 4.900782 3.938540 6.849811 7.421146 6.244431 6.739118 4.897947 4.696243 6.092924 6.869709 8.769566 7.808740 9.525293 9.098351 2.160783 9.100439 1.101755 10.478722 7.742258 6.241395 7.067349 4.413840 6.813979 5.879238 9.348274 7.686335 10.578927 9.888738 0.000000 6.157924 3.333852 8.660921 4.057977 2.667247 9.679048 5.243731 4.577515 6.524995 7.333726 6.603192 7.281870 4.945441 5.524092 6.836064 6.942145 8.729864 8.051675 9.637681 9.338925 2.147243 9.696496 1.099617 10.992000 7.280324 5.720996 7.286903 5.421221 7.640615 5.926372 9.215643 8.042953 10.700405 10.219047 1.810830 0.000000 5.161394 2.768203 8.085073 2.850164 3.052902 9.314462 4.464118 4.006876 5.439597 5.968712 5.880441 6.717745 3.931247 5.166982 6.436866 5.378892 7.365244 6.382676 8.129417 7.703630 2.119361 9.218236 1.104847 10.461490 6.359904 4.711751 6.483091 5.254742 7.343807 4.336037 7.987003 6.306996 9.207963 8.533004 1.783848 1.798936 0.000000 6.762509 8.182651 2.641688 8.390620 8.511346 3.170704 6.147277 6.770544 8.018479 8.616768 4.767361 4.011586 7.153036 6.251741 4.927252 9.557892 8.536782 10.332918 9.398375 10.262268 8.906321 2.156126 10.352766 1.103821 7.826010 8.791431 4.530050 7.067977 4.841852 9.828971 8.000389 11.146088 9.564712 11.028696 10.681785 11.015946 10.567364 0.000000 6.740773 8.166743 2.626965 8.328847 8.932364 3.181846 6.131101 6.767089 7.975398 8.274786 4.747240 4.002048 7.114937 6.255026 4.928660 9.083139 8.083743 9.652478 8.720677 9.486281 9.100925 2.157055 10.447650 1.103551 7.927213 8.837196 4.496336 7.077915 4.850382 9.439727 7.670433 10.406125 8.825300 10.130350 10.682460 11.244288 10.545521 1.777348 0.000000 7.988411 8.777466 3.329590 9.382896 9.453278 2.624267 7.017030 7.389266 9.322240 9.784336 5.691045 4.629487 8.191090 6.596457 5.188055 10.569654 9.717662 11.228641 10.432671 11.166895 9.688423 2.145777 11.081896 1.099187 9.270512 10.086930 5.672079 7.240149 4.766990 10.811950 9.296990 11.945136 10.586183 11.841087 11.244218 11.820002 11.345272 1.802519 1.803672 0.000000 C18H16O6 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 0 312.1889999999998 AuxInfo=1/0/N:24,23,20,18,19,16,17,15,14,11,9,22,21,10,12,7,8,13,6,5,4,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:40OOOO1O1O1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s1;s9;s7;s3s11;s1s4s7;s8;s12s14;s10;s10;s16;s17;s18s19;s2s5;s3s6;s21;s22;s9;s9;s11;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2538606 0.1432600 0.0997613 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= 15576 NPrTT= 80752 LenC2= 12755 LenP2D= 39265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.31D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 259 259 259 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1144.96806543912 -1144.73319393314 0.234871505974 -1145.21825881573 -0.485064882588 -1145.34122110287 -0.122962287136 -1145.44180064894 -0.100579546071 -1145.44897744562 -0.007176796684 -1145.45160798430 -0.002630538679 -1145.45189959734 -0.000291613037 -1145.45192444904 -0.000024851699 -1145.45192807223 -0.000003623192 -1145.45201236622 -0.000084293988 -1145.45201663924 -0.000004273022 -1145.45201385824 0.000002780999 -1145.45201710964 -0.000003251403 -1145.45201721043 -0.000000100788 -1145.45201721130 -0.000000000868 -1145.45201721136 -0.000000000062 -1145.45201721140 -0.000000000039 -1145.45201721 18 1.140083878469e+03 -6.528518906724e+03 2.317208900227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652508 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= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 4.65D+02 9.65D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.11D+02 2.66D+00. 120 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 8.09D-01 7.21D-02. 120 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 3.57D-04 1.57D-03. 101 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 5.66D-08 1.99D-05. 15 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 7.10D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.29D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 599 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.217 -14.549 252.399 3.624 -16.457 153.080 417.913 -24.733 462.640 3.223 -60.532 311.967 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5463.400S 2017-10-31T16:03:49.000+01:00 -18.82963 -18.81176 -18.81027 -18.77976 -18.76682 -18.76634 -10.05162 -10.03963 -10.03781 -9.98802 -9.98662 -9.96235 -9.94627 -9.92869 -9.92861 -9.92667 -9.92314 -9.91919 -9.91486 -9.91453 -9.91393 -9.91252 -9.91043 -9.90552 -1.02825 -1.01699 -1.00919 -0.95852 -0.94565 -0.93372 -0.80478 -0.78507 -0.72981 -0.72239 -0.70393 -0.69790 -0.68119 -0.67239 -0.64401 -0.61089 -0.58658 -0.56250 -0.55407 -0.54800 -0.52979 -0.49873 -0.46985 -0.46596 -0.45685 -0.44164 -0.44062 -0.43568 -0.43028 -0.42357 -0.42065 -0.41894 -0.41060 -0.40279 -0.40050 -0.39902 -0.39225 -0.38068 -0.37886 -0.37271 -0.36852 -0.36619 -0.35981 -0.35160 -0.34678 -0.33299 -0.33040 -0.32986 -0.32061 -0.31675 -0.31266 -0.30043 -0.29887 -0.27463 -0.26077 -0.25079 -0.24421 -0.23750 -0.23564 -0.23307 -0.22873 -0.21903 -0.09691 -0.07189 -0.05480 -0.05178 -0.04459 -0.03636 -0.00208 0.04527 0.05208 0.06679 0.08929 0.09148 0.09429 0.09824 0.10144 0.11564 0.11965 0.12538 0.12976 0.13301 0.13671 0.14115 0.14244 0.14887 0.15110 0.15218 0.15470 0.16430 0.16630 0.16915 0.17555 0.18073 0.18505 0.18924 0.21052 0.21532 0.22087 0.22555 0.22695 0.23494 0.24011 0.24694 0.25446 0.25806 0.26041 0.26128 0.26289 0.26954 0.27311 0.27759 0.28120 0.29093 0.29412 0.29857 0.30035 0.31546 0.32820 0.33137 0.33768 0.34229 0.34476 0.34567 0.35565 0.35970 0.36253 0.36562 0.36768 0.37778 0.37873 0.38648 0.38795 0.39142 0.39481 0.39853 0.40518 0.41482 0.41945 0.43086 0.43534 0.44084 0.44470 0.45103 0.46528 0.47658 0.47940 0.48776 0.49753 0.50999 0.51517 0.52537 0.53561 0.54953 0.57262 0.58742 0.60041 0.60982 0.61289 0.61611 0.62092 0.63513 0.64736 0.65570 0.65877 0.66917 0.67813 0.69099 0.69799 0.71160 0.71952 0.73870 0.76225 0.77492 0.79378 0.80432 0.81505 0.82984 0.85099 0.85278 0.86805 0.87569 0.89044 0.90345 0.90821 0.91023 0.91736 0.94179 0.95676 0.96592 0.97558 0.98979 0.99941 1.00959 1.02424 1.03627 1.03958 1.04237 1.06763 1.08034 1.09105 1.09872 1.10577 1.11262 1.12493 1.13423 1.17274 1.17922 1.21347 1.25530 1.27605 1.28942 1.29329 1.31167 1.32844 1.36684 1.43841 1.48210 1.63538 1.67206 1.67425 1.72796 1.78368 1.80552 22.25846 22.30427 22.35773 22.37975 22.48924 22.51352 22.54246 22.55037 22.58168 22.59083 22.59864 22.61538 22.64754 22.65670 22.67027 22.70023 22.76487 22.76848 41.49273 41.50434 41.52054 41.52908 41.55020 41.57957 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 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.278695 -0.288021 -0.279849 -0.269628 -0.202555 -0.224621 0.162305 0.277602 -0.476677 0.472562 -0.512259 0.388132 0.234200 -0.343122 -0.301206 -0.363320 -0.387611 -0.228173 -0.225600 -0.231683 0.270617 0.261409 -0.751516 -0.748847 0.225870 0.243574 0.301674 0.257582 0.309765 0.265796 0.233277 0.229035 0.228208 0.230842 0.246751 0.241853 0.274838 0.255031 0.254372 0.248088 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O C C C C C C C C C C C C C C C C C C -0.278695 -0.288021 -0.279849 -0.269628 -0.202555 -0.224621 0.162305 0.277602 -0.007233 0.472562 -0.210585 0.388132 0.234200 -0.085540 0.008559 -0.097524 -0.154335 0.000862 0.002607 -0.000840 0.270617 0.261409 0.011926 0.008643 0.00000 -6.38951969e-01 -1.08807589e+00 -2.36829666e-01 2.54217034e+02 -1.45491618e+01 2.52399259e+02 3.62445628e+00 -1.64567573e+01 1.53080437e+02 -1.7375 0.0007 0.0007 0.0010 5.2099 6.0935 13.6776 22.7535 30.0123 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2980 22.7531 29.9899 36.7148 42.8180 50.3505 71.6711 76.3754 90.1894 100.0827 101.7506 108.7993 134.8356 164.9332 172.8294 205.4539 228.8721 253.5961 272.3883 300.4043 334.8812 348.1546 373.4601 397.5209 404.4915 416.1256 443.1069 473.8939 496.3356 512.8522 531.3735 548.6896 556.3159 592.6207 601.5130 617.2964 636.6422 681.8011 690.6693 703.3762 709.1758 744.0578 756.8570 766.6047 796.2554 816.8819 848.5802 858.2675 862.1496 878.8446 931.6816 933.5315 940.6536 975.6301 982.9641 983.3509 986.5256 990.2590 996.2828 1001.5223 1025.0013 1028.3143 1037.3525 1040.4294 1091.0390 1132.1718 1139.9323 1163.4134 1173.9176 1175.6737 1189.9069 1199.6445 1222.5239 1234.3696 1243.8182 1257.7251 1331.2858 1349.4865 1377.9288 1382.6878 1385.7757 1386.4360 1404.8383 1442.7735 1449.7264 1452.1042 1453.5572 1454.4060 1462.1750 1472.3939 1484.9277 1565.5232 1594.4411 1604.2079 1614.7384 1627.1536 1660.4453 1695.7540 3009.2589 3010.2342 3040.7118 3097.1968 3104.1851 3114.3722 3120.1285 3128.6198 3140.7484 3143.9068 3145.8047 3151.8093 3165.6136 3169.8836 3196.3660 3214.4614 4.8773 6.5370 5.1465 5.8702 3.9966 5.2298 1.2940 2.9901 4.1873 3.9014 2.6742 1.4178 8.3411 6.3182 5.9426 7.1577 7.3731 5.0612 5.5875 7.3581 3.6132 3.5152 6.2388 2.9931 2.8341 6.2917 3.6915 4.0614 4.7093 4.1824 4.1617 3.8341 3.4438 4.6351 4.5781 6.2907 5.8351 5.3736 6.1091 2.0480 5.2552 5.5231 2.2271 4.4799 5.0054 3.5580 2.7365 1.3393 2.1687 6.1636 1.5161 1.9790 2.7477 1.8636 1.3340 1.4145 2.1601 5.3669 1.9759 1.3349 3.1445 2.5934 1.6482 1.6402 1.5209 1.7721 2.1832 2.8776 1.0543 3.5532 1.1225 3.2612 2.8873 1.3116 3.2060 1.3531 1.2574 1.3029 1.2490 2.9719 7.3406 1.7511 3.9794 2.1778 1.0567 1.0606 1.0465 1.0516 1.1351 2.9789 2.2944 7.6316 6.1783 9.5448 6.0673 8.1476 9.6711 10.7004 1.0368 1.0366 1.0583 1.0973 1.0960 1.1071 1.0875 1.0872 1.0920 1.1022 1.1011 1.0964 1.1016 1.0914 1.0920 1.0952 0.0005 0.0020 0.0027 0.0047 0.0043 0.0078 0.0039 0.0103 0.0201 0.0230 0.0163 0.0099 0.0893 0.1013 0.1046 0.1780 0.2276 0.1918 0.2443 0.3912 0.2387 0.2510 0.5127 0.2787 0.2732 0.6419 0.4270 0.5374 0.6835 0.6481 0.6923 0.6801 0.6280 0.9591 0.9760 1.4123 1.3934 1.4717 1.7170 0.5970 1.5572 1.8016 0.7516 1.5512 1.8698 1.3989 1.1610 0.5813 0.9497 2.8049 0.7754 1.0161 1.4324 1.0452 0.7594 0.8059 1.2386 3.1008 1.1555 0.7889 1.9465 1.6157 1.0450 1.0461 1.0667 1.3383 1.6715 2.2948 0.8561 2.8936 0.9364 2.7652 2.5425 1.1774 2.9223 1.2611 1.3130 1.3979 1.3972 3.3476 8.3055 1.9832 4.6272 2.6709 1.3085 1.3177 1.3027 1.3106 1.4299 3.8050 2.9807 11.0201 9.2542 14.4724 9.3208 12.7098 15.7100 18.1291 5.5318 5.5344 5.7652 6.2019 6.2225 6.3269 6.2375 6.2702 6.3464 6.4185 6.4202 6.4169 6.5042 6.4613 6.5736 6.6673 0.0437 0.2466 2.0066 1.4659 1.5490 2.7814 0.4427 6.2297 0.1204 1.6091 1.5762 0.1266 0.3685 0.7219 3.3566 2.0152 9.1279 2.0560 1.9636 1.2067 2.4766 2.9786 0.9058 13.1370 0.1652 7.1217 1.3718 8.0288 6.5507 14.1276 12.5717 8.0577 0.6637 42.4644 13.3600 0.6281 5.0383 2.9683 4.1531 52.1006 6.7667 13.1482 74.1795 1.5530 5.4441 9.1648 65.1953 5.8676 51.4788 93.7821 21.2929 66.7504 66.3301 3.0586 0.7178 1.4006 161.3659 5.7324 145.9884 0.3689 205.6714 68.5936 9.3564 9.0724 7.2255 169.1953 545.8399 379.1006 0.5191 185.0805 0.8380 72.1833 32.3407 76.5063 210.6211 5.0486 1.5903 23.7224 88.7672 7.9540 0.1744 56.0819 17.7221 9.4474 17.7905 26.3621 19.2061 21.8175 28.6985 136.5123 10.1633 72.7163 8.5551 116.7205 0.6767 71.5097 203.0210 160.7825 0.9552 1.5047 32.5215 5.8368 6.9617 3.3197 6.6180 1.4776 17.7058 10.4927 10.5717 25.3531 21.7603 3.1030 4.4687 5.6936 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.10 0.00 -0.07 -0.08 -0.05 0.08 0.02 0.05 0.01 -0.06 0.09 0.03 0.01 -0.07 0.06 0.05 0.01 0.01 -0.05 0.01 -0.03 -0.05 -0.03 0.04 -0.10 0.04 -0.01 0.00 0.01 0.04 -0.03 0.03 0.04 -0.01 0.02 0.01 -0.07 0.04 -0.03 -0.03 -0.05 0.00 -0.01 -0.02 -0.06 0.10 0.11 0.00 -0.01 -0.11 -0.11 0.20 0.09 -0.05 0.08 -0.14 -0.10 0.19 -0.04 -0.03 -0.04 -0.06 0.08 0.04 0.04 -0.09 -0.09 -0.06 0.13 0.07 0.09 0.06 -0.18 -0.01 0.06 -0.11 0.13 0.07 -0.03 0.06 -0.06 -0.03 -0.08 0.00 0.01 -0.03 -0.06 0.11 0.21 0.04 -0.09 -0.19 -0.15 0.28 0.17 -0.05 0.08 -0.23 -0.14 0.26 -0.05 -0.14 -0.12 -0.10 -0.06 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