Gaussian 09 GINC-KIMIK2025 CBGUSER 000278620 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.20149999999984 0 1 AuxInfo=1/0/N:22,20,21,15,14,18,19,13,12,11,10,9,17,8,7,6,5,4,16,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,21.1/rA:36OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;;s4s6;s5s6;s6;s7;s8;s9;s9;s10s12;s11s13;s1s3;s16;s17;s17;s18;s19;s20s21;s4;s5;s10;s11;s12;s13;s14;s15;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27749.inp" -scrdir="/scratch/" chk=000278620.chk nprocshared=4 mem=7GB #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 000278620 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 16 16 16 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 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 21 22 4 16 5 31 16 5 7 23 8 24 7 8 9 10 11 12 13 14 25 15 26 14 27 15 28 29 30 17 18 19 20 32 21 33 22 34 22 35 36 1.4567 1.3829 1.4199 0.9823 1.2106 1.5817 1.511 1.1085 1.5173 1.1132 1.4319 1.4314 1.4001 1.3667 1.3664 1.4331 1.433 1.4343 1.0916 1.4348 1.088 1.3772 1.0883 1.377 1.0885 1.0906 1.0903 1.4809 1.405 1.4028 1.396 1.0934 1.397 1.0932 1.3998 1.0892 1.3991 1.0892 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 1 1 1 5 5 7 2 2 2 4 4 8 7 7 8 4 4 6 5 5 6 6 6 12 7 7 14 8 8 15 9 9 14 9 9 15 10 10 12 11 11 13 1 1 3 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 31 5 7 23 7 23 23 4 8 24 8 24 24 8 9 9 6 10 10 6 11 11 12 13 13 14 25 25 15 26 26 14 27 27 15 28 28 12 29 29 13 30 30 3 17 17 18 19 19 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 117.7559 111.1959 103.2712 110.9133 109.0359 105.9678 113.0238 114.0907 110.1347 112.9652 103.7256 104.9594 111.1373 114.0491 113.1188 123.3559 123.5251 107.7777 132.92 119.3008 108.1629 132.6956 119.1415 116.2401 116.1701 127.5898 118.3193 121.699 119.9816 118.4008 122.1535 119.4456 120.3078 118.7896 120.9026 120.2944 118.7955 120.9101 122.4756 117.5064 120.018 122.4679 117.5322 119.9999 121.1557 110.3303 128.5138 118.0172 121.6178 120.3648 119.648 119.6049 120.7471 119.6323 119.6747 120.693 120.0146 119.9209 120.0645 120.0495 119.8895 120.061 120.2907 119.8372 119.8721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 16 16 16 4 4 31 31 31 1 1 1 7 7 7 23 23 23 1 1 5 5 23 23 2 2 4 4 24 24 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 5 5 6 6 6 6 13 13 6 6 12 12 7 7 25 25 8 8 26 26 9 9 27 27 9 9 28 28 1 1 3 3 16 16 19 19 16 16 18 18 17 17 32 32 17 17 33 33 18 18 34 34 19 19 35 35 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 16 16 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 7 23 3 17 4 8 24 2 8 24 2 8 24 2 8 24 6 10 6 10 6 10 6 11 6 11 6 11 4 10 4 10 5 11 5 11 12 13 12 13 14 25 14 25 15 26 15 26 14 27 14 27 15 28 15 28 12 29 12 29 13 30 13 30 10 29 10 29 11 30 11 30 18 19 18 19 20 32 20 32 21 33 21 33 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 36 165.2336 -81.6433 44.8047 0.2222 -179.617 -72.2044 44.7942 168.7886 -120.2836 117.8386 -5.9095 123.0396 1.1619 -122.5862 -2.6158 -124.4935 111.7584 -112.4026 68.0647 -0.9978 179.4695 124.0013 -55.5315 -120.9334 59.0969 -0.9203 179.1101 120.948 -59.0217 0.45 -179.9424 -179.4021 0.2055 0.329 -179.6965 -179.8191 0.1554 -0.2245 179.7117 179.9387 -0.1251 179.4567 -0.6217 -0.0331 179.8886 179.9355 -0.154 -0.0315 179.879 0.0794 -179.8906 -179.8483 0.1816 -0.0246 179.9739 179.9032 -0.0983 -0.1069 179.9236 179.9701 0.0005 -0.1163 179.9962 179.9708 0.0833 0.0829 -179.9482 -179.9477 0.0212 0.1457 -179.9694 -179.8527 0.0321 174.1316 -6.0332 -5.6925 174.1427 179.9198 -0.0495 0.0825 -179.8869 -179.8773 0.1057 -0.0459 179.9371 -0.0543 179.9501 179.9146 -0.0809 -0.0188 179.9986 179.9985 0.0158 -0.01 179.9983 179.9856 -0.0061 0.0468 -179.9615 -179.9705 0.0212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11184 LenP2D= 35938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.58D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00651 0.00989 0.01259 0.01301 0.01401 0.01559 0.01726 0.01759 0.01824 0.01894 0.01938 0.01952 0.02039 0.02039 0.02046 0.02062 0.02078 0.02089 0.02096 0.02106 0.02108 0.02112 0.02120 0.02131 0.02164 0.02225 0.02305 0.04274 0.04351 0.05768 0.06010 0.06607 0.06967 0.07489 0.13062 0.14822 0.15199 0.15964 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16022 0.16048 0.17023 0.20956 0.21997 0.22011 0.22073 0.22199 0.22903 0.23387 0.23528 0.24114 0.24595 0.24710 0.25031 0.25324 0.26309 0.28118 0.29910 0.31215 0.32345 0.32783 0.33352 0.34416 0.34437 0.34514 0.34750 0.34773 0.34790 0.34830 0.34907 0.34934 0.34991 0.35026 0.35159 0.36911 0.37746 0.38299 0.39130 0.39269 0.40339 0.41468 0.41720 0.42436 0.43624 0.45182 0.45741 0.45845 0.46872 0.47385 0.48314 0.49405 0.50271 0.50536 0.51606 0.90671 RFO step: Lambda=-8.86483147D-09. 1 2 0.00056664 0.00000016 0.00000015 0.00000010 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.83932 2.64496 2.78412 1.87448 2.37714 2.97762 2.87736 2.08701 2.88677 2.08226 2.69286 2.69060 2.69717 2.63674 2.63623 2.71296 2.71379 2.71850 2.06777 2.71912 2.06948 2.65379 2.07196 2.65389 2.07192 2.07104 2.07111 2.81750 2.68250 2.68230 2.66368 2.06929 2.66582 2.06610 2.67535 2.06974 2.67475 2.06988 2.07083 2.02554 1.89703 1.85808 1.94961 1.87161 1.84484 1.95427 1.98266 1.97230 1.97527 1.80739 1.82443 1.90526 1.98264 1.96776 2.15781 2.15753 1.88822 2.31395 2.08101 1.89831 2.30368 2.08080 2.02900 2.02929 2.22487 2.06454 2.11658 2.10206 2.06677 2.12125 2.09516 2.09704 2.09103 2.09511 2.09783 2.09097 2.09438 2.13690 2.06717 2.07911 2.13413 2.06916 2.07989 2.14137 1.95701 2.18480 2.05799 2.13134 2.09385 2.09456 2.07028 2.11835 2.09075 2.08233 2.11011 2.09439 2.09332 2.09547 2.09746 2.09172 2.09400 2.09536 2.09404 2.09378 2.75555 -1.52194 0.66099 0.02903 -3.11146 -1.30932 0.76017 2.91467 -2.09831 2.02965 -0.09723 2.10928 -0.04594 -2.17283 -0.05810 -2.21332 1.94298 -1.97436 1.17115 0.03948 -3.09820 2.18895 -0.94872 -2.11589 0.99431 0.03741 -3.13557 2.11261 -1.06037 -0.01702 3.12127 3.13796 -0.00694 -0.01403 -3.12889 3.11418 -0.00068 -0.00332 3.13116 -3.13009 0.00439 -3.13245 0.00659 0.01341 -3.13074 -3.10947 0.02807 -0.00193 3.13560 0.00662 -3.13957 -3.12693 0.01007 -0.00551 3.13973 3.12804 -0.00991 -0.01035 3.13661 3.13378 -0.00245 0.00068 -3.13992 -3.13691 0.00567 0.00000 3.13619 -3.13698 -0.00079 0.00320 -3.13938 3.14115 -0.00144 3.12110 -0.02165 -0.01936 3.12107 -3.14141 -0.00145 0.00131 3.14128 -3.14093 -0.00056 -0.00052 3.13985 -0.00103 3.14018 -3.14095 0.00027 -0.00055 3.14104 -3.14090 0.00068 -0.00004 -3.14149 -3.14126 0.00048 0.00084 -3.14090 -3.14075 0.00070 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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 0.00007 0.00005 0.00001 0.00005 0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00003 -0.00005 -0.00001 -0.00006 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00012 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00011 0.00003 0.00003 -0.00001 0.00000 0.00006 -0.00009 -0.00009 0.00001 0.00000 0.00003 0.00013 0.00003 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00009 0.00008 -0.00001 -0.00006 0.00006 0.00001 0.00005 -0.00005 0.00002 0.00004 -0.00006 0.00001 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0.00000 0.00000 -0.00001 -0.00011 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00007 0.00000 0.00003 -0.00002 0.00001 0.00005 -0.00010 -0.00012 -0.00001 0.00001 0.00006 0.00017 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00009 0.00009 -0.00001 -0.00007 0.00008 0.00001 0.00004 -0.00005 0.00002 0.00004 -0.00006 0.00001 0.00005 -0.00006 0.00000 0.00007 -0.00007 -0.00005 0.00002 0.00003 0.00004 -0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00048 0.00041 0.00049 -0.00012 -0.00007 -0.00070 -0.00084 -0.00072 -0.00065 -0.00044 -0.00068 -0.00060 -0.00040 -0.00063 -0.00064 -0.00044 -0.00068 0.00041 0.00047 0.00032 0.00037 0.00034 0.00040 0.00053 0.00026 0.00035 0.00008 0.00052 0.00025 -0.00010 -0.00015 0.00004 -0.00001 -0.00017 0.00007 -0.00031 -0.00008 -0.00002 -0.00007 0.00014 0.00009 -0.00002 -0.00011 0.00005 -0.00004 0.00031 0.00030 0.00001 0.00001 0.00001 0.00005 0.00007 0.00011 -0.00004 -0.00003 -0.00009 -0.00009 -0.00006 -0.00007 0.00004 0.00002 0.00003 0.00001 0.00004 0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00083 -0.00088 -0.00077 -0.00083 -0.00003 -0.00001 0.00003 0.00005 0.00010 0.00006 0.00004 0.00001 -0.00006 -0.00004 -0.00008 -0.00006 -0.00008 -0.00007 -0.00004 -0.00003 0.00002 0.00004 0.00001 0.00002 0.00005 0.00003 0.00003 0.00002 2.83932 2.64503 2.78420 1.87448 2.37717 2.97764 2.87735 2.08699 2.88674 2.08225 2.69287 2.69059 2.69721 2.63675 2.63623 2.71294 2.71376 2.71846 2.06776 2.71908 2.06947 2.65380 2.07195 2.65391 2.07192 2.07103 2.07110 2.81738 2.68250 2.68231 2.66365 2.06929 2.66580 2.06610 2.67533 2.06973 2.67473 2.06987 2.07083 2.02558 1.89700 1.85802 1.94961 1.87164 1.84481 1.95428 1.98271 1.97220 1.97515 1.80738 1.82444 1.90532 1.98280 1.96776 2.15782 2.15752 1.88822 2.31396 2.08100 1.89830 2.30366 2.08082 2.02898 2.02928 2.22491 2.06454 2.11649 2.10215 2.06676 2.12118 2.09524 2.09705 2.09107 2.09506 2.09785 2.09101 2.09432 2.13691 2.06722 2.07904 2.13413 2.06923 2.07982 2.14132 1.95703 2.18483 2.05803 2.13131 2.09385 2.09456 2.07025 2.11837 2.09075 2.08232 2.11012 2.09439 2.09333 2.09546 2.09745 2.09173 2.09400 2.09537 2.09404 2.09378 2.75602 -1.52153 0.66147 0.02891 -3.11153 -1.31002 0.75933 2.91396 -2.09896 2.02921 -0.09791 2.10868 -0.04634 -2.17346 -0.05874 -2.21377 1.94230 -1.97395 1.17161 0.03979 -3.09783 2.18929 -0.94833 -2.11536 0.99458 0.03776 -3.13549 2.11313 -1.06012 -0.01712 3.12112 3.13799 -0.00695 -0.01420 -3.12883 3.11387 -0.00076 -0.00334 3.13109 -3.12995 0.00447 -3.13247 0.00648 0.01345 -3.13079 -3.10916 0.02837 -0.00192 3.13561 0.00664 -3.13952 -3.12686 0.01017 -0.00554 3.13970 3.12795 -0.00999 -0.01041 3.13654 3.13381 -0.00242 0.00072 -3.13991 -3.13687 0.00568 0.00003 3.13623 -3.13699 -0.00079 0.00318 -3.13938 3.14112 -0.00144 3.12027 -0.02254 -0.02013 3.12025 -3.14144 -0.00146 0.00134 3.14132 -3.14083 -0.00050 -0.00048 3.13986 -0.00109 3.14014 -3.14103 0.00020 -0.00063 3.14097 -3.14094 0.00065 -0.00002 -3.14146 -3.14125 0.00050 0.00088 -3.14087 -3.14071 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.002548 0.000567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.204399e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 21 22 4 16 5 31 16 5 7 23 8 24 7 8 9 10 11 12 13 14 25 15 26 14 27 15 28 29 30 17 18 19 20 32 21 33 22 34 22 35 36 1.5025 1.3997 1.4733 0.9919 1.2579 1.5757 1.5226 1.1044 1.5276 1.1019 1.425 1.4238 1.4273 1.3953 1.395 1.4356 1.4361 1.4386 1.0942 1.4389 1.0951 1.4043 1.0964 1.4044 1.0964 1.0959 1.096 1.491 1.4195 1.4194 1.4096 1.095 1.4107 1.0933 1.4157 1.0953 1.4154 1.0953 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 1 1 1 5 5 7 2 2 2 4 4 8 7 7 8 4 4 6 5 5 6 6 6 12 7 7 14 8 8 15 9 9 14 9 9 15 10 10 12 11 11 13 1 1 3 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 31 5 7 23 7 23 23 4 8 24 8 24 24 8 9 9 6 10 10 6 11 11 12 13 13 14 25 25 15 26 26 14 27 27 15 28 28 12 29 29 13 30 30 3 17 17 18 19 19 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 116.0547 108.6917 106.4604 111.7046 107.2356 105.7013 111.9717 113.5981 113.0043 113.1746 103.5559 104.5323 109.1633 113.5966 112.7443 123.6337 123.6173 108.1871 132.5796 119.233 108.765 131.9911 119.2212 116.2531 116.2698 127.4756 118.2892 121.2713 120.4393 118.4172 121.5388 120.0437 120.1513 119.8072 120.041 120.1971 119.8036 119.999 122.4351 118.4402 119.124 122.2767 118.5542 119.169 122.6916 112.1284 125.18 117.9143 122.1167 119.969 120.0095 118.6182 121.3722 119.791 119.3087 120.9002 119.9996 119.9386 120.0618 120.1755 119.847 119.9776 120.0553 119.9799 119.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 16 16 16 4 4 31 31 31 1 1 1 7 7 7 23 23 23 1 1 5 5 23 23 2 2 4 4 24 24 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 5 5 6 6 6 6 13 13 6 6 12 12 7 7 25 25 8 8 26 26 9 9 27 27 9 9 28 28 1 1 3 3 16 16 19 19 16 16 18 18 17 17 32 32 17 17 33 33 18 18 34 34 19 19 35 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 16 16 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 7 23 3 17 4 8 24 2 8 24 2 8 24 2 8 24 6 10 6 10 6 10 6 11 6 11 6 11 4 10 4 10 5 11 5 11 12 13 12 13 14 25 14 25 15 26 15 26 14 27 14 27 15 28 15 28 12 29 12 29 13 30 13 30 10 29 10 29 11 30 11 30 18 19 18 19 20 32 20 32 21 33 21 33 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 157.8811 -87.2005 37.8717 1.6634 -178.2736 -75.0187 43.5543 166.9984 -120.2245 116.2904 -5.5711 120.8527 -2.6324 -124.4939 -3.3289 -126.814 111.3245 -113.1225 67.1018 2.2618 -177.5138 125.4178 -54.3578 -121.2315 56.97 2.1436 -179.6548 121.0438 -60.7547 -0.9751 178.8356 179.7917 -0.3977 -0.804 -179.2725 178.4294 -0.039 -0.19 179.4022 -179.3409 0.2513 -179.4761 0.3774 0.7681 -179.3783 -178.1593 1.6082 -0.1105 179.6569 0.3794 -179.884 -179.1598 0.5767 -0.3155 179.8932 179.2237 -0.5676 -0.593 179.7146 179.5522 -0.1402 0.0392 -179.9042 -179.7319 0.3247 0.0003 179.6906 -179.7356 -0.0453 0.1835 -179.8735 179.9744 -0.0826 178.8258 -1.2407 -1.1093 178.8242 -179.9897 -0.0831 0.0753 179.9819 -179.9621 -0.0321 -0.03 179.9001 -0.0589 179.9192 -179.963 0.0152 -0.0315 179.9681 -179.9604 0.0392 -0.0025 -179.9944 -179.9807 0.0275 0.048 -179.9602 -179.9516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 AuxInfo=1/0/N:22,20,21,15,14,18,19,13,12,11,10,9,17,8,7,6,5,4,16,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,21.1/rA:36OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;;s4s6;s5s6;s6;s7;s8;s9;s9;s10s12;s11s13;s1s3;s16;s17;s17;s18;s19;s20s21;s4;s5;s10;s11;s12;s13;s14;s15;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.387839 0.000000 2.260583 4.848389 0.000000 1.456701 2.462594 2.699495 0.000000 2.383642 1.419937 4.194534 1.581739 0.000000 3.349102 3.424232 4.580030 2.377886 2.388585 0.000000 2.444649 3.490045 3.197402 1.510960 2.469784 1.431857 0.000000 3.380256 2.449439 5.082391 2.458296 1.517324 1.431430 2.389293 0.000000 4.612995 4.690307 5.638820 3.727521 3.738480 1.400078 2.492984 2.494587 0.000000 3.256848 4.777731 3.167804 2.638818 3.825440 2.415266 1.366703 3.658133 2.870621 0.000000 4.649805 3.218182 6.443474 3.814151 2.642197 2.412686 3.656799 1.366420 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7.068373 7.821763 6.055099 4.333549 0.000000 5.825515 9.006143 4.959626 7.121835 8.234113 8.940109 7.753123 9.237577 9.939429 7.645282 10.487562 9.824032 11.130302 8.763627 11.359997 4.667299 3.442873 2.174259 3.928811 1.095259 3.445063 2.181141 7.106483 7.898043 6.915691 10.919818 10.703734 11.974299 8.928893 12.355277 9.611895 2.526271 5.022056 0.000000 4.828398 7.659581 5.851744 6.300508 6.673229 7.636696 7.030141 7.481133 8.624549 7.506229 8.344297 9.000472 9.386140 8.489604 9.252288 4.717744 3.441178 3.924726 2.174356 3.444610 1.095333 2.180012 6.832461 5.877741 7.364552 8.524706 9.871562 10.242740 9.039218 10.028403 8.502145 5.019484 2.517323 4.349483 0.000000 6.111562 9.237133 6.199119 7.596263 8.344362 9.203745 8.293410 9.273063 10.190896 8.456016 10.325140 10.298869 11.168446 9.497552 11.217493 5.413411 3.923215 3.439083 3.441331 2.180738 2.180290 1.095836 7.869435 7.721563 7.998807 10.613035 11.160745 12.008912 9.825952 12.093885 10.004971 4.356802 4.352016 2.511969 2.510044 0.000000 0.5677929 0.1516290 0.1402167 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= 239 239 239 239 240 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11068 LenP2D= 35506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.89D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -956.537653327565 -956.560228735670 -0.022575408105 -956.742113327594 -0.181884591924 -956.170695709200 0.571417618394 -956.810398177253 -0.639702468053 -956.858018538688 -0.047620361434 -956.859971967561 -0.001953428873 -956.860064652110 -0.000092684550 -956.860085384555 -0.000020732445 -956.860092267579 -0.000006883024 -956.860136148093 -0.000043880514 -956.860136700171 -0.000000552079 -956.860136458238 0.000000241934 -956.860136848966 -0.000000390728 -956.860136868644 -0.000000019678 -956.860136869148 -0.000000000503 -956.860136869270 -0.000000000122 -956.860136869243 0.000000000027 -956.860136869 18 9.532133676037e+02 -5.537846304502e+03 1.974359997024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.61083098e-01 5.86176275e-01 5.76508929e-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 8 8 8 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 0.010125056 -0.000688059 0.016874105 -0.000964815 -0.035540711 -0.003600946 -0.002834411 0.012757482 -0.069466005 -0.004178240 -0.001284061 0.007329825 0.003547793 0.010227520 -0.000723715 0.014576963 -0.012715835 -0.001732627 -0.009828075 -0.019467428 0.013990662 0.016953601 0.016025293 -0.015710294 -0.009024872 0.008052505 0.001042008 0.003080091 0.016114281 -0.014028222 -0.013127689 -0.005353877 0.012500107 -0.015384059 -0.002342422 0.012131352 -0.001524072 0.017116524 -0.009945660 0.013309828 0.005515379 -0.011774954 -0.002087858 -0.015795430 0.010817023 0.006810205 -0.009321065 0.054911401 -0.003731140 0.000030702 -0.008896814 0.000632211 0.001867774 -0.009641671 -0.008145797 -0.004108472 0.008703250 0.007719767 0.003330667 -0.006141919 -0.001073318 -0.001434230 0.009435025 0.010374057 0.002739948 0.005704667 -0.001154371 -0.000373408 0.002710846 -0.002856491 0.005570860 -0.006143814 0.000696938 -0.000205285 -0.001184819 0.000644329 -0.004222050 0.002652072 -0.003662193 0.004520030 -0.000618130 -0.004780938 0.002607083 0.001715063 -0.000982877 0.003449995 -0.001601267 -0.003486787 0.000169551 0.002290127 -0.005283977 0.001072812 -0.003741198 -0.001372771 -0.000296229 -0.001143180 0.000158618 0.000131989 -0.000778219 0.003415371 0.001337107 -0.001942983 0.000203153 -0.000354342 0.004125474 0.003236769 0.000865400 0.001883431 0.069466005 0.011908968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.873860350689 -956.873881153763 -0.000020803073 -956.873880749779 0.000000403984 -956.873881361281 -0.000000611502 -956.873881364066 -0.000000002785 -956.873881375969 -0.000000011903 -956.873881376200 -0.000000000231 -956.873881376257 -0.000000000058 -956.873881376262 -0.000000000005 -956.873881376 9 9.521643409578e+02 -5.486411690675e+03 1.949260613591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808341 -18.767872 -18.760816 -10.031117 -9.969995 -9.966799 -9.931144 -9.925496 -9.922043 -9.920752 -9.920710 -9.919562 -9.918715 -9.918371 -9.918333 -9.918197 -9.917835 -9.917221 -9.916691 -9.916619 -9.916280 -9.913864 -1.008184 -0.937847 -0.928669 -0.817660 -0.790348 -0.755170 -0.749941 -0.705229 -0.687133 -0.682301 -0.669386 -0.659749 -0.604613 -0.583691 -0.565735 -0.558686 -0.547587 -0.539591 -0.510286 -0.486557 -0.468548 -0.466702 -0.453583 -0.443598 -0.427956 -0.423236 -0.412358 -0.406865 -0.399782 -0.399086 -0.387180 -0.384393 -0.383139 -0.375835 -0.366109 -0.357053 -0.352661 -0.341181 -0.331434 -0.323587 -0.319814 -0.313970 -0.306392 -0.304137 -0.294879 -0.282134 -0.266840 -0.257547 -0.239742 -0.238106 -0.234840 -0.231092 -0.226208 -0.201662 -0.089567 -0.082001 -0.051839 -0.048129 -0.031731 0.000132 0.032324 0.041697 0.073436 0.095770 0.099046 0.100846 0.103104 0.105953 0.114843 0.118396 0.124274 0.125560 0.130001 0.136952 0.139696 0.146187 0.153714 0.156378 0.168406 0.170413 0.181978 0.195712 0.201213 0.203479 0.208369 0.211082 0.215170 0.229435 0.238029 0.245232 0.254420 0.255991 0.264821 0.266949 0.274642 0.277936 0.282944 0.288934 0.295470 0.300978 0.309353 0.317700 0.325148 0.325731 0.326414 0.334223 0.341565 0.343311 0.348337 0.350442 0.354585 0.357215 0.358771 0.363859 0.370236 0.380125 0.380234 0.382648 0.388282 0.389860 0.397577 0.400200 0.403031 0.409856 0.419919 0.422088 0.423878 0.432034 0.444475 0.448048 0.460757 0.462970 0.472063 0.481509 0.492938 0.501190 0.507198 0.511591 0.522561 0.540648 0.550136 0.564934 0.579279 0.588047 0.595757 0.604086 0.608328 0.611499 0.618673 0.630489 0.636976 0.651177 0.655868 0.674160 0.698587 0.704533 0.713899 0.735034 0.745211 0.768232 0.771515 0.780653 0.807355 0.814981 0.832277 0.854869 0.870871 0.896805 0.900911 0.915538 0.925274 0.941639 0.944283 0.956575 0.966642 0.984385 0.991407 0.996521 1.001056 1.025818 1.040036 1.045308 1.066270 1.084116 1.119197 1.135238 1.155845 1.161075 1.184287 1.192061 1.198432 1.223542 1.248333 1.263838 1.268072 1.312454 1.337035 1.427090 1.448051 1.476326 1.491706 1.670096 1.713786 1.802314 22.252525 22.287966 22.474665 22.482793 22.535593 22.543679 22.578741 22.590034 22.595605 22.607624 22.645463 22.657809 22.670104 22.685532 22.695533 22.719272 22.763547 22.769027 22.808726 41.495356 41.532134 41.565458 29.115210 29.118380 29.116850 15.956165 15.957765 15.958550 15.953536 15.953182 15.956218 15.951781 15.952347 15.954437 15.954563 15.956181 15.955886 15.955837 15.955134 15.955128 15.949204 15.955621 15.955771 15.954714 2.471158 2.531495 2.777919 1.530171 1.510523 1.520872 1.579654 1.651998 1.620930 1.636994 1.678015 1.714526 1.707789 1.610932 1.520837 1.498091 1.516588 1.486513 1.546297 1.274221 1.493461 1.346414 1.253511 1.466253 1.454330 1.499418 1.492616 1.466092 1.374698 1.718521 1.534346 1.321344 1.469068 1.470942 1.333795 1.239114 1.297090 1.483773 1.224664 1.476194 1.605621 1.557853 1.618939 1.555852 1.208055 2.003689 1.668468 1.874757 1.317326 1.195322 2.236098 1.321144 2.284577 1.340844 1.785000 1.463049 1.435121 1.392789 1.614152 1.905894 1.674107 1.724818 1.827843 1.446897 1.608238 1.292947 1.279824 1.773381 1.329358 1.466434 1.173110 1.567988 1.295021 1.222707 1.290785 1.546031 1.769182 1.413566 1.782781 1.663777 1.558093 1.762187 1.551473 1.396888 1.129955 1.096693 1.269331 1.288909 1.574810 1.848030 1.384677 1.476976 1.334125 1.402262 1.347009 1.683289 1.470922 1.782347 1.416958 1.802745 1.634978 1.558880 1.361332 1.714971 1.625249 1.792829 1.537826 1.751017 1.566441 1.786038 1.641106 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57.381183 57.392148 57.384732 105.849936 105.847131 105.839582 9.521643409578D+02 PT3887.900S 2018-03-25T07:51:27.000+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 O O O 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 -0.282466 -0.419800 -0.228440 -0.244193 -0.264086 -0.269923 0.378786 0.282583 0.517621 -0.410453 -0.426646 -0.443081 -0.438499 -0.221629 -0.214043 0.209127 0.215224 -0.354830 -0.337533 -0.224683 -0.223667 -0.224659 0.277567 0.265654 0.285133 0.262395 0.243631 0.244139 0.229227 0.228187 0.341922 0.266856 0.271746 0.237087 0.235925 0.235819 0.00000 -9.96680 -9.93114 -9.92550 -9.92204 -9.92075 -9.92071 -9.91956 -9.91871 -9.91837 -9.91833 -9.91820 -9.91783 -9.91722 -9.91669 -9.91662 -9.91628 -9.91386 -1.00818 -0.93785 -0.92867 -0.81766 -0.79035 -0.75517 -0.74994 -0.70523 -0.68713 -0.68230 -0.66939 -0.65975 -0.60461 -0.58369 -0.56573 -0.55869 -0.54759 -0.53959 -0.51029 -0.48656 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0.02551 0.19745 1.17461 0.81384 0.80626 0.23384 0.85865 0.74196 0.84890 0.07114 0.15357 0.08387 1.17434 0.81389 0.75313 0.47931 0.88141 0.81108 0.91938 -0.05035 0.19611 -0.19458 1.17441 0.81401 0.75589 0.55827 0.89546 0.75098 0.95617 0.04741 0.20173 0.18626 1.17441 0.81399 0.75548 0.56656 0.92851 0.75765 0.91655 0.12896 0.21734 0.07901 1.17441 0.81415 0.75579 0.52290 0.91594 0.77365 0.91688 0.11161 0.23390 0.00201 1.17441 0.81414 0.75575 0.52007 0.89508 0.77046 0.94035 -0.02069 0.21332 0.15570 1.17445 0.81415 0.75993 0.52592 0.91782 0.75664 0.91744 0.13022 0.21833 0.00679 0.50630 0.21378 0.51223 0.22011 0.51191 0.20961 0.51426 0.22701 0.51480 0.24482 0.51475 0.24462 0.51547 0.25828 0.51556 0.25862 0.48762 0.17194 0.51053 0.22022 0.51209 0.21937 0.51524 0.25092 0.51527 0.25261 0.51532 0.25165 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 O O O 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 -0.289443 -0.430613 -0.261274 -0.224304 -0.271608 -0.218163 0.378349 0.255974 0.506285 -0.413183 -0.412580 -0.437420 -0.432735 -0.218450 -0.214940 0.213363 0.216295 -0.340600 -0.338479 -0.221240 -0.218603 -0.221713 0.279919 0.267654 0.278474 0.258731 0.240382 0.240637 0.226249 0.225821 0.340448 0.269247 0.268535 0.233834 0.232125 0.233029 0.00000 -3.32708033e-01 6.87728571e-01 6.15152050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8457 1.7480 1.5636 2.4931 -98.9402 -128.8595 -122.7986 3.5240 3.0492 -3.3225 17.9259 -11.9934 -5.9325 3.5240 3.0492 -3.3225 49.0702 33.3218 13.7458 -32.3590 41.3039 38.4914 4.2027 -7.3225 -21.3577 3.6952 -7083.8802 -1583.3747 -1149.4690 -77.6648 -23.3611 -308.7440 155.1432 119.2777 151.7610 -1529.8379 -1412.1930 -385.6219 34.9144 36.2611 -34.5671 0 -956.8738814 6.541E-9 9.422E-6 13.3274442,-8.9167871,-4.4106571,2.6200352,2.2669688,-2.4701823 C01 [X(C19H14O3)] -0.332708 0.6877286 0.615152 @ -0.000015701 -0.000009988 -0.000008379 -0.000000947 -0.000014167 -0.000018854 -0.000008609 0.000006251 -0.000011150 0.000005261 -0.000007394 -0.000002398 -0.000001971 0.000027985 0.000018581 0.000009781 -0.000001508 0.000003777 0.000008218 0.000003398 0.000000666 0.000001490 -0.000007937 0.000000235 -0.000022121 0.000013757 0.000007034 -0.000016030 0.000009065 -0.000003222 -0.000013853 0.000002278 0.000003181 -0.000001234 -0.000009885 0.000003954 0.000008315 0.000000709 -0.000007198 0.000009496 -0.000008248 0.000000513 0.000012645 -0.000017399 0.000001526 0.000041069 0.000015313 0.000026664 -0.000022400 -0.000005274 -0.000024529 0.000012194 0.000000888 0.000004947 0.000005426 0.000004735 0.000003643 -0.000006147 0.000000551 -0.000001458 -0.000001091 0.000001520 -0.000003553 -0.000003656 -0.000000690 -0.000003301 -0.000001371 0.000005450 -0.000000226 0.000000885 -0.000007669 -0.000002378 0.000001674 -0.000004220 0.000006251 0.000010318 -0.000001421 -0.000004781 0.000003194 0.000001522 0.000001016 -0.000000325 -0.000007037 0.000007510 -0.000007866 0.000002854 0.000008148 -0.000001415 0.000003500 -0.000001848 -0.000001148 -0.000002171 0.000005708 -0.000003849 0.000003487 -0.000000803 0.000000649 -0.000001509 -0.000002357 -0.000001545 0.000001664 0.000000217 0.000001542 0.000000713 -0.000004125 -0.000000876 0.000000878 -0.000003010 276.20149999999984 AuxInfo=1/0/N:22,20,21,15,14,18,19,13,12,11,10,9,17,8,7,6,5,4,16,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,21.1/rA:36OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;;s4s6;s5s6;s6;s7;s8;s9;s9;s10s12;s11s13;s1s3;s16;s17;s17;s18;s19;s20s21;s4;s5;s10;s11;s12;s13;s14;s15;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000278620 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C19H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:22,20,21,15,14,18,19,13,12,11,10,9,17,8,7,6,5,4,16,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,21.1/rA:36OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;;s4s6;s5s6;s6;s7;s8;s9;s9;s10s12;s11s13;s1s3;s16;s17;s17;s18;s19;s20s21;s4;s5;s10;s11;s12;s13;s14;s15;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28454.inp" -scrdir="/scratch/" chk=000278620-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 000278620 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 16 16 16 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 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 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 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 (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| 0.000170 0.000037 0.059359 0.020644 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.537307e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1628.1128415304 248 584 248 76 76 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 36 36 36 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 0 276.20149999999984 AuxInfo=1/0/N:22,20,21,15,14,18,19,13,12,11,10,9,17,8,7,6,5,4,16,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,21.1/rA:36OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;;s4s6;s5s6;s6;s7;s8;s9;s9;s10s12;s11s13;s1s3;s16;s17;s17;s18;s19;s20s21;s4;s5;s10;s11;s12;s13;s14;s15;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.539007 0.000000 2.333095 4.888082 0.000000 1.502503 2.543192 2.754672 0.000000 2.466163 1.473292 4.236148 1.575687 0.000000 3.410532 3.482345 4.711346 2.388198 2.400036 0.000000 2.503606 3.549385 3.338766 1.522631 2.469767 1.425003 0.000000 3.440559 2.505114 5.166183 2.454461 1.527615 1.423802 2.372064 0.000000 4.695306 4.760841 5.817596 3.766047 3.776399 1.427282 2.514124 2.512875 0.000000 3.320081 4.852343 3.346670 2.672125 3.852370 2.433010 1.395303 3.669162 2.897120 0.000000 4.732321 3.259515 6.557405 3.837037 2.670422 2.431588 3.669101 1.395030 2.895181 4.854868 0.000000 5.161266 5.808826 5.793421 4.348834 4.801594 2.431241 2.853393 3.773929 1.435636 2.491721 4.324031 0.000000 5.717105 5.185083 7.102077 4.789584 4.355558 2.431836 3.775767 2.852999 1.436076 4.326395 2.490162 2.575289 0.000000 4.598394 5.829337 4.738991 3.918856 4.813749 2.773139 2.432879 4.191699 2.461400 1.438569 5.090979 1.404325 3.824890 0.000000 5.717696 4.572118 7.394468 4.801377 3.922239 2.774954 4.194736 2.434550 2.462396 5.094209 1.438896 3.825285 1.404380 4.915599 0.000000 1.399653 4.596975 1.257927 2.462503 3.736017 4.457248 3.254696 4.722140 5.639574 3.580130 6.061903 5.809114 6.815690 4.939505 6.975729 0.000000 2.398773 5.722178 2.442635 3.785119 4.818333 5.627299 4.545596 5.805905 6.750008 4.806716 7.053562 6.903746 7.862611 6.051551 7.978137 1.490955 0.000000 3.701825 6.916576 2.889205 4.952230 6.117537 6.826450 5.623216 7.120335 7.888997 5.629127 8.407034 7.863678 9.085409 6.846895 9.295637 2.493912 1.419519 0.000000 2.774542 5.927756 3.714409 4.276310 4.925742 5.863662 5.057171 5.838914 6.959572 5.522168 6.917757 7.285159 7.893888 6.648871 7.864154 2.547136 1.419412 2.458202 0.000000 4.848823 8.073454 4.297910 6.209995 7.249161 8.006958 6.882243 8.242164 9.035133 6.894663 9.463234 9.015489 10.178374 8.036899 10.353607 3.795824 2.450173 1.409557 2.833554 0.000000 4.185169 7.246722 4.889279 5.686849 6.278612 7.205613 6.428986 7.167037 8.237909 6.807555 8.172198 8.516559 9.133142 7.868984 9.093476 3.830239 2.448361 2.829397 1.410691 2.452528 0.000000 5.042680 8.218483 5.124635 6.518482 7.319141 8.172934 7.227906 8.263896 9.191068 7.408495 9.361329 9.308846 10.201282 8.493358 10.265003 4.317641 2.827379 2.446769 2.449641 1.415731 1.415415 0.000000 2.112001 2.586958 2.433528 1.104397 2.237109 3.201697 2.210077 3.267731 4.516633 3.054383 4.604272 4.973006 5.570162 4.383706 5.589735 2.564241 3.990906 4.956527 4.732640 6.288964 6.114603 6.780978 0.000000 2.399716 2.036116 4.505468 2.199275 1.101884 3.182759 3.237263 2.212544 4.503904 4.576130 3.081107 5.550846 4.974974 5.563038 4.402712 3.733007 4.517012 5.881956 4.342791 6.865678 5.606818 6.750846 2.903945 0.000000 3.378523 5.335899 2.673413 2.999310 4.429627 3.437778 2.174682 4.546108 3.991061 1.094216 5.815251 3.474520 5.420478 2.204939 6.156840 3.191892 4.382633 4.972685 5.324423 6.267086 6.548707 6.955161 3.109015 5.079547 0.000000 5.215085 3.259404 7.156862 4.419238 2.996817 3.438899 4.549462 2.177988 3.989922 5.818260 1.095122 5.419086 3.471544 6.155629 2.201717 6.585035 7.493243 8.874903 7.240772 9.874394 8.439965 9.683316 5.113025 3.160264 6.722396 0.000000 6.228051 6.807131 6.810040 5.443954 5.831832 3.435376 3.949547 4.692536 2.197296 3.479125 5.024895 1.096433 2.860619 2.171625 4.247462 6.847477 7.890674 8.809028 8.241435 9.921708 9.422344 10.201079 6.056238 6.563876 4.369899 6.106654 0.000000 6.719663 6.254462 8.008795 5.820343 5.450764 3.435835 4.694189 3.949148 2.197639 5.027115 3.477862 2.860699 1.096414 4.247360 2.171207 7.763056 8.784514 9.969800 8.811842 11.042486 10.011855 11.063066 6.580659 6.058389 6.108725 4.366344 2.710851 0.000000 5.395394 6.843101 5.171668 4.835602 5.854285 3.869071 3.417601 5.286888 3.450208 2.184550 6.170635 2.161331 4.727061 1.095946 5.910838 5.511952 6.539642 7.152930 7.230953 8.303663 8.370457 8.855827 5.192150 6.587308 2.514946 7.241855 2.486633 4.978716 0.000000 6.724894 5.345374 8.469346 5.841820 4.837027 3.870923 5.289971 3.419598 3.451412 6.173943 2.186137 4.727695 2.161900 5.911073 1.095983 8.015538 8.971679 10.312122 8.768795 11.332052 9.951761 11.171335 6.614770 5.219262 7.243240 2.511099 4.979111 2.486750 6.863510 0.000000 4.107300 0.991933 5.172826 2.841720 2.022674 3.368772 3.524489 2.581825 4.501124 4.724215 3.251467 5.504219 4.904763 5.578591 4.384525 5.083780 6.344082 7.483269 6.679672 8.715168 8.037817 8.960298 2.744683 2.862167 5.258110 3.379906 6.452103 5.921220 6.568658 5.152160 0.000000 4.040091 7.067825 2.545911 5.051776 6.372820 6.962044 5.644151 7.372089 7.996713 5.480588 8.719400 7.849647 9.275317 6.711318 9.573360 2.665901 2.168669 1.095019 3.440720 2.189290 3.924159 3.448540 4.861327 6.309588 4.666027 9.246750 8.784184 10.142094 6.917676 10.626261 7.520397 0.000000 2.410982 5.264435 4.020963 3.825988 4.187706 5.202795 4.617597 5.021205 6.306167 5.296662 5.995616 6.805356 7.108414 6.360986 6.964992 2.764644 2.174730 3.444021 1.093332 3.926800 2.183931 3.446017 4.464669 3.488862 5.316633 6.263565 7.762418 8.043305 7.068373 7.821764 6.055099 4.333549 0.000000 5.825515 9.006143 4.959626 7.121835 8.234112 8.940109 7.753123 9.237577 9.939429 7.645282 10.487561 9.824032 11.130302 8.763627 11.359997 4.667300 3.442873 2.174259 3.928810 1.095258 3.445063 2.181140 7.106483 7.898043 6.915690 10.919817 10.703734 11.974299 8.928893 12.355277 9.611895 2.526271 5.022056 0.000000 4.828397 7.659580 5.851744 6.300508 6.673229 7.636696 7.030141 7.481133 8.624550 7.506229 8.344297 9.000472 9.386140 8.489603 9.252288 4.717744 3.441178 3.924727 2.174356 3.444610 1.095333 2.180012 6.832461 5.877741 7.364552 8.524706 9.871562 10.242739 9.039219 10.028403 8.502144 5.019484 2.517323 4.349483 0.000000 6.111562 9.237133 6.199119 7.596264 8.344362 9.203746 8.293410 9.273063 10.190896 8.456017 10.325140 10.298869 11.168447 9.497552 11.217494 5.413412 3.923215 3.439083 3.441331 2.180738 2.180290 1.095836 7.869435 7.721563 7.998806 10.613035 11.160746 12.008912 9.825952 12.093886 10.004971 4.356802 4.352016 2.511968 2.510045 0.000000 C19H14O3 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 0 276.20149999999984 AuxInfo=1/0/N:22,20,21,15,14,18,19,13,12,11,10,9,17,8,7,6,5,4,16,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,21.1/rA:36OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s2s4;;s4s6;s5s6;s6;s7;s8;s9;s9;s10s12;s11s13;s1s3;s16;s17;s17;s18;s19;s20s21;s4;s5;s10;s11;s12;s13;s14;s15;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5677929 0.1516290 0.1402167 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= 12880 NPrTT= 66934 LenC2= 11068 LenP2D= 35506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.89D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 240 240 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -956.564616644334 -956.529583910283 0.035032734051 -956.722484014166 -0.192900103882 -956.795778538412 -0.073294524246 -956.868214939666 -0.072436401254 -956.873138628235 -0.004923688570 -956.873562261648 -0.000423633413 -956.873703222415 -0.000140960766 -956.873719322935 -0.000016100520 -956.873844033023 -0.000124710088 -956.873843268136 0.000000764887 -956.873844624120 -0.000001355984 -956.873844778141 -0.000000154021 -956.873844818160 -0.000000040019 -956.873844820572 -0.000000002412 -956.873844820829 -0.000000000257 -956.873844820809 0.000000000019 -956.873844820844 -0.000000000035 -956.873844821 18 9.521645072812e+02 -5.486412019672e+03 1.949260826040e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408939. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 5.61D+02 1.06D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.32D+02 2.04D+00. 108 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 7.12D-01 7.46D-02. 108 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 3.44D-04 1.31D-03. 91 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.08D-07 2.68D-05. 14 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.58D-11 2.60D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 4.34D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 540 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.648 -16.449 210.414 -18.143 21.342 150.506 485.130 -52.843 467.039 -62.156 76.372 308.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3272.300S 2018-03-25T08:05:17.000+02:00 -18.80834 -18.76787 -18.76082 -10.03112 -9.96999 -9.96680 -9.93115 -9.92548 -9.92205 -9.92074 -9.92071 -9.91957 -9.91872 -9.91836 -9.91834 -9.91820 -9.91783 -9.91721 -9.91668 -9.91661 -9.91627 -9.91385 -1.00819 -0.93785 -0.92867 -0.81765 -0.79035 -0.75516 -0.74994 -0.70523 -0.68714 -0.68230 -0.66938 -0.65975 -0.60461 -0.58369 -0.56573 -0.55869 -0.54758 -0.53959 -0.51029 -0.48656 -0.46854 -0.46670 -0.45358 -0.44360 -0.42795 -0.42323 -0.41236 -0.40686 -0.39978 -0.39909 -0.38718 -0.38439 -0.38314 -0.37583 -0.36611 -0.35705 -0.35266 -0.34118 -0.33144 -0.32359 -0.31981 -0.31397 -0.30639 -0.30413 -0.29487 -0.28213 -0.26684 -0.25754 -0.23974 -0.23811 -0.23484 -0.23109 -0.22621 -0.20166 -0.08957 -0.08200 -0.05184 -0.04813 -0.03172 0.00013 0.03233 0.04170 0.07344 0.09576 0.09904 0.10086 0.10313 0.10594 0.11485 0.11840 0.12427 0.12557 0.13000 0.13695 0.13970 0.14622 0.15372 0.15638 0.16840 0.17042 0.18199 0.19572 0.20121 0.20347 0.20838 0.21111 0.21517 0.22943 0.23804 0.24526 0.25444 0.25600 0.26481 0.26697 0.27467 0.27793 0.28295 0.28894 0.29550 0.30099 0.30933 0.31769 0.32514 0.32573 0.32644 0.33422 0.34158 0.34334 0.34836 0.35046 0.35459 0.35722 0.35878 0.36387 0.37024 0.38014 0.38024 0.38263 0.38829 0.38988 0.39760 0.40022 0.40303 0.40986 0.41992 0.42209 0.42388 0.43204 0.44451 0.44808 0.46075 0.46296 0.47205 0.48149 0.49296 0.50119 0.50719 0.51161 0.52258 0.54066 0.55015 0.56494 0.57927 0.58806 0.59578 0.60411 0.60834 0.61152 0.61868 0.63050 0.63698 0.65118 0.65591 0.67418 0.69859 0.70453 0.71391 0.73505 0.74523 0.76823 0.77153 0.78065 0.80735 0.81503 0.83229 0.85489 0.87087 0.89680 0.90090 0.91554 0.92528 0.94165 0.94425 0.95659 0.96664 0.98438 0.99143 0.99652 1.00107 1.02581 1.04005 1.04531 1.06626 1.08408 1.11917 1.13524 1.15584 1.16108 1.18434 1.19205 1.19845 1.22354 1.24835 1.26384 1.26805 1.31247 1.33703 1.42711 1.44806 1.47635 1.49172 1.67012 1.71380 1.80233 22.25253 22.28796 22.47466 22.48280 22.53560 22.54367 22.57874 22.59004 22.59561 22.60763 22.64546 22.65781 22.67010 22.68554 22.69554 22.71928 22.76354 22.76903 22.80874 41.49536 41.53213 41.56546 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 O O O 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 -0.289483 -0.430616 -0.261312 -0.224334 -0.271530 -0.218113 0.378732 0.255855 0.506223 -0.413386 -0.412480 -0.437429 -0.432782 -0.218518 -0.214925 0.213441 0.216324 -0.340558 -0.338560 -0.221301 -0.218608 -0.221657 0.279868 0.267646 0.278487 0.258720 0.240380 0.240634 0.226260 0.225810 0.340449 0.269232 0.268530 0.233866 0.232120 0.233012 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 O O O C C C C C C C C C C C C C C C C C C C -0.289483 -0.090167 -0.261312 0.055535 -0.003885 -0.218113 0.378732 0.255855 0.506223 -0.134899 -0.153759 -0.197049 -0.192148 0.007743 0.010885 0.213441 0.216324 -0.071326 -0.070030 0.012565 0.013513 0.011354 0.00000 2.91117084e-01 2.78924508e-01 -8.93986339e-01 2.83647793e+02 -1.64490300e+01 2.10414410e+02 -1.81429936e+01 2.13424596e+01 1.50506362e+02 -6.6729 -0.0009 -0.0007 -0.0003 1.9920 4.4409 20.1512 23.1427 36.0363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0895 22.8570 35.9885 67.4792 79.5563 129.8800 155.0483 166.3111 195.7499 209.1964 219.8499 270.9733 291.9734 333.5422 353.8957 397.2677 403.7170 420.2475 440.6847 465.7244 469.3444 497.8159 526.0688 535.6199 561.1133 599.9148 614.2633 624.1007 665.9709 675.8788 679.5961 699.6983 709.8269 776.0179 785.4107 794.0250 795.4227 803.1820 819.3043 864.0737 866.3446 900.2864 918.9362 935.4860 953.5953 954.4049 982.3062 990.5260 991.9250 995.6789 1001.4929 1008.7489 1009.7273 1018.4383 1024.5644 1047.3763 1051.3990 1086.6785 1098.2869 1164.1720 1173.5928 1174.3037 1182.0146 1187.7852 1207.1710 1227.6522 1238.0049 1242.5365 1262.0427 1265.7679 1314.7097 1318.9530 1357.5685 1373.5091 1390.1064 1393.8524 1417.1014 1438.3844 1466.3422 1469.5281 1477.8553 1501.1893 1582.8996 1605.8749 1610.5106 1611.0439 1615.7179 1632.6161 3047.6735 3071.0669 3125.8112 3126.5607 3130.6190 3142.6478 3143.3900 3147.8325 3155.6936 3159.7678 3167.1217 3167.5011 3179.8879 3545.8994 5.5920 4.3823 5.4818 7.6843 6.1435 5.7094 5.0499 4.1929 6.4057 4.5356 5.7864 3.9767 6.5946 1.2666 4.8962 6.0461 2.8173 4.1740 3.7479 3.2577 5.8304 6.7045 5.5103 4.2529 5.9575 5.6267 6.4249 3.6054 5.5404 5.7035 4.9164 1.6918 3.3659 1.5255 2.5148 2.2144 4.9229 4.6625 2.0366 1.2696 3.8359 3.1827 1.8210 1.5006 2.1515 2.2149 1.3548 6.2374 1.3733 1.3883 3.0162 1.3342 4.2639 3.1790 2.7656 1.8931 2.8642 1.6983 2.6550 1.2810 1.2063 1.0577 1.1268 1.2462 1.4074 1.3414 2.2330 2.0672 2.2500 2.0540 1.3505 1.3868 1.1752 2.7577 10.0620 4.8680 1.8589 2.2468 3.0597 7.1188 2.2937 4.5471 7.1142 6.6001 7.5123 7.1464 8.9353 7.8871 1.0854 1.0855 1.0864 1.0866 1.0855 1.0925 1.0891 1.0939 1.0939 1.0981 1.0968 1.0981 1.0976 1.0663 0.0013 0.0013 0.0042 0.0206 0.0229 0.0567 0.0715 0.0683 0.1446 0.1169 0.1648 0.1720 0.3312 0.0830 0.3613 0.5622 0.2705 0.4343 0.4288 0.4163 0.7567 0.9789 0.8985 0.7189 1.1051 1.1931 1.4283 0.8274 1.4478 1.5351 1.3378 0.4880 0.9992 0.5413 0.9140 0.8226 1.8351 1.7721 0.8055 0.5585 1.6963 1.5199 0.9060 0.7737 1.1527 1.1887 0.7702 3.6056 0.7961 0.8109 1.7824 0.7999 2.5613 1.9427 1.7105 1.2236 1.8655 1.1816 1.8869 1.0229 0.9789 0.8594 0.9275 1.0359 1.2084 1.1912 2.0164 1.8804 2.1114 1.9390 1.3753 1.4215 1.2761 3.0653 11.4559 5.5723 2.1994 2.7389 3.8761 9.0576 2.9516 6.0375 10.5023 10.0282 11.4802 10.9283 13.7433 12.3862 5.9400 6.0319 6.2541 6.2585 6.2684 6.3572 6.3406 6.3865 6.4185 6.4598 6.4820 6.4910 6.5390 7.8992 0.4817 0.7347 0.7010 1.6531 0.8472 0.4464 1.2129 3.2309 3.3070 0.5527 1.8087 2.4271 14.2941 114.8725 7.3012 0.8892 0.0108 2.5007 0.8523 0.2001 3.5406 0.9662 1.6831 18.1075 1.2444 6.2424 1.0231 2.2727 2.4374 7.2033 12.7748 72.4294 23.9600 0.4503 18.3407 31.8485 0.8971 22.2440 119.7432 0.2995 11.9491 42.8932 17.2162 8.0707 21.8488 48.7955 0.7612 1.5079 3.9188 0.0837 2.3071 0.0966 21.9026 130.9411 15.8746 1.7454 250.6864 27.2602 4.5916 19.0860 1.6250 0.4203 57.6233 18.7390 3.6812 30.1518 200.8659 142.7692 20.7174 30.8667 5.9887 9.7875 44.3184 16.7798 2.8825 0.4677 0.0714 17.4356 1.8640 4.9228 6.3962 7.2331 52.5664 3.9450 10.0410 10.3794 122.2314 1.7497 6.8795 10.7694 1.5894 1.8488 0.2495 15.2082 10.3941 26.6120 16.1909 30.7097 9.1906 23.7589 8.2549 9.5729 8 8 8 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 -0.02 0.05 -0.09 -0.16 -0.06 -0.13 0.00 -0.02 -0.02 -0.01 0.03 -0.12 -0.02 0.02 -0.11 0.05 0.01 -0.02 0.01 0.02 -0.11 0.05 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