Gaussian 09 GINC-KIMIK2069 CBGUSER 000289046 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 367.19150959999973 0 1 AuxInfo=1/0/N:26,27,25,23,20,21,14,18,19,12,10,11,13,16,17,15,22,24,1,2,3,9,8,6,7,5,4/E:(1,2)(8,9)(14,15)(19,20,21)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:45FFFOOOOO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;;;s4s10;;s10s13;s5;s6s15;s7s15;s11s16;s11s17;s10;s13;s8s9s11;s20s21;s1s2s3s13;s5;s6;s7;s12;s12;s14;s18;s19;s20;s21;s23;s9;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12628.inp" -scrdir="/scratch/" chk=000289046.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 000289046 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 19 19 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 17 18 19 20 20 21 21 23 25 25 25 26 26 26 27 27 27 24 24 24 9 12 15 25 16 26 17 27 22 22 36 12 14 20 18 19 22 28 29 14 21 24 30 16 17 18 19 31 32 23 33 23 34 35 37 38 39 40 41 42 43 44 45 1.3435 1.3455 1.3459 1.4047 1.4757 1.3907 1.4591 1.3807 1.456 1.3658 1.453 1.2099 1.4304 1.023 1.5022 1.3996 1.4043 1.3959 1.3929 1.5065 1.1036 1.1057 1.4034 1.4003 1.5032 1.0913 1.4129 1.4133 1.403 1.4118 1.0901 1.0894 1.3953 1.1002 1.3992 1.0909 1.0904 1.0946 1.0959 1.0926 1.0956 1.0958 1.0941 1.0966 1.0959 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 9 15 16 17 4 4 22 12 12 14 18 18 19 4 4 4 10 10 28 14 14 21 10 10 13 5 5 16 6 6 15 7 7 15 11 11 16 11 11 17 10 10 23 13 13 23 8 8 9 20 20 21 1 1 1 2 2 3 5 5 5 37 37 38 6 6 6 40 40 41 7 7 7 43 43 44 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 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 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 12 25 26 27 22 36 36 14 20 20 19 22 22 10 28 29 28 29 29 21 24 24 13 30 30 16 17 17 15 18 18 15 19 19 16 31 31 17 32 32 23 33 33 23 34 34 9 11 11 21 35 35 2 3 13 3 13 13 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 110.3843 112.7807 115.6502 118.7821 114.5166 105.5897 119.2786 120.2508 119.7302 120.018 121.8222 118.9887 119.1648 104.6041 105.5386 111.1149 114.0055 111.7798 109.5308 120.4556 118.3561 121.1879 119.6103 120.0774 120.3123 121.4027 119.7894 118.7356 123.6076 115.0553 121.1379 127.6127 112.116 120.2712 118.7179 121.7476 119.5298 119.2358 122.1355 118.6194 119.9721 119.2471 120.7789 119.5492 121.1504 119.3004 123.0129 124.6858 111.911 120.3905 119.8322 119.7773 103.372 103.323 116.5581 103.5715 114.2406 114.1863 102.1137 110.1842 109.8214 111.58 111.7009 111.0945 101.9506 111.4498 108.4951 111.8643 111.3966 111.2892 101.5375 110.6257 109.5166 111.8721 111.9506 110.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 25 25 15 15 15 26 26 16 16 16 27 27 17 17 17 4 4 36 36 14 14 14 20 20 20 12 12 20 20 12 12 14 14 19 19 22 22 18 18 22 22 18 18 19 19 21 21 24 24 14 14 24 24 14 14 14 21 21 21 5 5 17 17 5 5 16 16 6 6 15 15 7 7 15 15 10 10 33 33 13 13 34 34 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 9 9 12 12 12 15 15 25 25 25 16 16 26 26 26 17 17 27 27 27 22 22 22 22 12 12 12 12 12 12 14 14 14 14 20 20 20 20 18 18 18 18 19 19 19 19 22 22 22 22 14 14 14 14 21 21 21 21 24 24 24 24 24 24 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 22 36 10 28 29 16 17 37 38 39 15 18 40 41 42 15 19 43 44 45 8 11 8 11 4 28 29 4 28 29 13 30 13 30 23 33 23 33 16 31 16 31 17 32 17 32 8 9 8 9 10 30 10 30 23 34 23 34 1 2 3 1 2 3 6 18 6 18 7 19 7 19 11 31 11 31 11 32 11 32 21 35 21 35 20 35 20 35 -96.5203 130.2206 142.9308 -96.4851 22.1575 71.7703 -111.3609 -177.3697 -58.7045 63.9866 55.675 -129.413 -170.8957 -51.414 71.4581 -4.3807 175.7323 -169.9769 -51.0893 71.5253 25.1634 -161.7087 151.6298 -35.2422 123.8663 9.0898 -115.8029 -56.499 -171.2755 63.8318 178.8794 -1.1296 -0.7543 179.2368 -179.2966 1.1873 0.3389 -179.1772 -0.9988 178.2074 -179.1906 0.0157 1.371 -177.5063 179.5597 0.6824 67.6369 -105.3545 -110.6037 76.405 0.6533 -179.3377 -179.5658 0.4432 -0.1325 179.7887 -179.9072 0.014 179.0339 -60.3939 58.5755 -1.1868 119.3854 -121.6452 -5.3165 -179.9306 177.7825 3.1684 0.4008 -179.7205 177.353 -2.7683 -176.3645 4.4112 -1.315 179.4608 -179.5458 -0.6287 0.5579 179.4749 0.1866 -179.8527 179.6952 -0.3442 -0.2892 179.7502 179.7882 -0.1724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 102096 LenC2= 14098 LenP2D= 43429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.78D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00118467 0.00000047 0.00000022 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.66838 2.69381 2.69261 2.70262 2.87305 2.66957 2.80937 2.66813 2.80264 2.64793 2.79619 2.40036 2.62550 1.93143 2.85011 2.66540 2.68613 2.67473 2.67433 2.84307 2.08960 2.08416 2.67673 2.66799 2.83442 2.07130 2.69830 2.69290 2.65609 2.67336 2.06579 2.06892 2.66334 2.07162 2.67147 2.06738 2.06864 2.07950 2.08639 2.08893 2.07916 2.08731 2.08999 2.08002 2.08977 2.08074 1.94011 1.98897 2.00997 2.07523 2.09334 1.99743 2.17950 2.11330 2.08134 2.08853 2.09092 2.04765 2.14364 1.86471 1.88708 1.87517 1.96170 1.94553 1.92562 2.10540 2.06926 2.10846 2.09209 2.09792 2.09317 2.11576 2.09056 2.07669 2.11091 2.06200 2.10828 2.17191 2.02017 2.08929 2.09234 2.09610 2.09464 2.10535 2.14005 2.03704 2.09547 2.06764 2.12003 2.08227 2.09440 2.10652 2.12940 2.14979 2.00303 2.10255 2.09345 2.08718 1.85308 1.85602 1.97882 1.83193 1.96764 1.96518 1.83834 1.92817 1.91797 1.93084 1.92318 1.92377 1.83600 1.93799 1.91774 1.93111 1.91835 1.92109 1.82438 1.92685 1.93966 1.92133 1.93590 1.91430 -1.42292 1.88239 2.55252 -1.61545 0.46282 1.16591 -1.99605 -3.11102 -1.02549 1.10099 1.12851 -2.08048 -3.12386 -1.03418 1.09527 -0.77135 2.43547 -2.96507 -0.89945 1.22877 0.22643 -2.96104 -3.09702 -0.00131 2.02771 -0.03943 -2.21172 -1.12055 3.09549 0.92320 3.12409 -0.01634 -0.01080 3.13195 -3.12997 0.02163 0.00505 -3.12654 -0.04052 3.08555 -3.13599 -0.00992 0.05102 -3.04791 -3.13934 0.04492 0.39935 -2.69576 -2.69462 0.49346 0.00826 -3.13449 3.13821 -0.00455 0.00016 -3.14069 -3.12952 0.01281 3.06778 -1.10919 0.95955 -0.08548 2.02073 -2.19371 -0.00791 -3.08032 -3.12930 0.08147 0.01704 3.09098 3.13873 -0.07051 -3.10032 0.05678 -0.02601 3.13109 3.08488 -0.09694 0.00522 3.10658 0.00340 3.14156 3.13468 -0.01035 -0.00599 3.13903 3.13486 -0.00331 0.00011 0.00005 -0.00003 0.00002 0.00028 -0.00004 0.00006 0.00005 0.00001 0.00008 0.00037 -0.00014 -0.00012 -0.00012 0.00006 0.00006 -0.00001 -0.00011 0.00019 0.00009 -0.00003 -0.00007 0.00009 0.00005 0.00009 0.00001 -0.00014 0.00022 -0.00005 0.00013 0.00000 -0.00005 0.00004 -0.00005 0.00004 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00002 0.00004 0.00001 0.00000 0.00013 -0.00038 0.00043 -0.00013 -0.00025 0.00052 0.00030 -0.00027 -0.00003 -0.00005 0.00008 -0.00004 -0.00001 -0.00001 0.00002 0.00008 -0.00004 -0.00001 -0.00012 0.00008 0.00002 -0.00010 -0.00001 0.00010 0.00008 -0.00003 -0.00004 -0.00063 0.00052 0.00011 -0.00038 0.00028 0.00009 0.00066 -0.00040 -0.00026 -0.00003 0.00008 -0.00004 0.00010 -0.00006 -0.00004 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00003 -0.00023 0.00026 0.00003 -0.00003 0.00000 -0.00013 -0.00010 0.00014 -0.00012 0.00011 0.00006 0.00011 -0.00003 -0.00007 -0.00004 -0.00002 0.00004 0.00010 -0.00004 0.00003 -0.00006 -0.00003 0.00000 -0.00010 -0.00013 0.00041 -0.00015 0.00033 -0.00034 -0.00007 -0.00010 0.00021 0.00009 0.00009 -0.00022 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00006 0.00003 0.00000 -0.00001 -0.00068 -0.00058 0.00016 -0.00015 -0.00039 -0.00010 -0.00004 -0.00009 -0.00002 -0.00005 0.00002 0.00002 -0.00004 0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 -0.00004 -0.00006 -0.00003 -0.00005 -0.00008 0.00002 -0.00003 0.00007 -0.00003 0.00012 -0.00009 0.00006 0.00010 0.00003 0.00015 0.00008 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00004 0.00017 0.00025 -0.00003 0.00005 -0.00022 -0.00033 -0.00004 -0.00015 0.00018 0.00008 0.00007 -0.00002 0.00008 -0.00006 0.00014 0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00007 -0.00011 -0.00004 -0.00001 -0.00003 -0.00007 0.00025 0.00007 0.00007 -0.00002 0.00004 -0.00007 -0.00004 0.00000 -0.00001 -0.00018 -0.00002 0.00001 0.00003 -0.00007 -0.00005 -0.00012 0.00000 0.00009 0.00022 -0.00009 -0.00004 0.00000 0.00002 -0.00002 0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00001 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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 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00007 -0.00011 -0.00004 -0.00001 -0.00003 -0.00007 0.00025 0.00007 0.00007 -0.00002 0.00004 -0.00007 -0.00004 0.00000 -0.00001 -0.00018 -0.00002 0.00001 0.00003 -0.00007 -0.00005 -0.00012 0.00000 0.00009 0.00022 -0.00009 -0.00004 0.00000 0.00002 -0.00002 0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00019 -0.00025 0.00001 0.00005 0.00079 -0.00022 0.00014 0.00005 0.00004 -0.00005 0.00002 0.00000 -0.00004 0.00003 -0.00010 0.00004 0.00002 0.00010 -0.00005 0.00000 0.00008 -0.00001 -0.00008 -0.00006 0.00002 0.00004 -0.00014 0.00023 -0.00009 0.00011 -0.00017 0.00006 0.00064 -0.00055 -0.00009 -0.00001 -0.00003 0.00004 0.00013 -0.00002 -0.00011 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00012 -0.00009 -0.00002 0.00002 0.00000 0.00012 0.00012 -0.00015 0.00012 -0.00009 -0.00007 -0.00006 0.00002 0.00003 0.00002 0.00002 -0.00003 -0.00006 0.00001 0.00000 0.00004 0.00002 0.00000 -0.00009 -0.00011 0.00028 0.00000 -0.00009 0.00000 -0.00022 -0.00007 -0.00035 -0.00027 -0.00024 0.00008 0.00005 0.00000 0.00000 0.00000 0.00006 0.00011 -0.00001 0.00000 0.00000 0.00010 0.00005 -0.00001 -0.00011 0.00000 0.00005 -0.00003 -0.00011 -0.00019 0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00004 0.00004 0.00000 0.00006 0.00002 -0.00002 0.00001 -0.00005 -0.00002 -0.00020 -0.00012 -0.00017 -0.00009 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00007 -0.00002 -0.00004 -0.00008 -0.00003 0.00002 -0.00003 0.00005 0.00000 0.00001 0.00005 -0.00002 0.00002 -0.00008 -0.00004 -0.00003 0.00001 0.00008 0.00005 0.00000 -0.00003 -0.00001 -0.00002 0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 2.66836 2.69379 2.69259 2.70255 2.87294 2.66953 2.80936 2.66810 2.80257 2.64817 2.79626 2.40043 2.62548 1.93147 2.85004 2.66536 2.68613 2.67472 2.67415 2.84305 2.08961 2.08419 2.67666 2.66794 2.83430 2.07130 2.69840 2.69312 2.65600 2.67333 2.06579 2.06894 2.66332 2.07165 2.67143 2.06739 2.06863 2.07950 2.08637 2.08894 2.07915 2.08731 2.08999 2.08003 2.08977 2.08055 1.93986 1.98898 2.01002 2.07603 2.09312 1.99757 2.17956 2.11333 2.08129 2.08855 2.09092 2.04761 2.14367 1.86461 1.88711 1.87519 1.96179 1.94548 1.92561 2.10549 2.06925 2.10839 2.09203 2.09794 2.09322 2.11562 2.09079 2.07660 2.11102 2.06183 2.10834 2.17256 2.01962 2.08920 2.09233 2.09607 2.09468 2.10548 2.14003 2.03694 2.09548 2.06764 2.12002 2.08225 2.09442 2.10652 2.12936 2.14991 2.00294 2.10253 2.09347 2.08718 1.85320 1.85614 1.97867 1.83205 1.96755 1.96511 1.83827 1.92819 1.91800 1.93085 1.92320 1.92375 1.83593 1.93800 1.91774 1.93115 1.91837 1.92108 1.82430 1.92674 1.93994 1.92134 1.93581 1.91431 -1.42314 1.88232 2.55218 -1.61571 0.46258 1.16599 -1.99599 -3.11102 -1.02549 1.10099 1.12856 -2.08037 -3.12387 -1.03418 1.09528 -0.77126 2.43552 -2.96508 -0.89956 1.22878 0.22648 -2.96107 -3.09713 -0.00149 2.02776 -0.03942 -2.21174 -1.12053 3.09548 0.92316 3.12408 -0.01636 -0.01080 3.13194 -3.12995 0.02161 0.00505 -3.12657 -0.04048 3.08555 -3.13593 -0.00989 0.05099 -3.04790 -3.13939 0.04490 0.39915 -2.69588 -2.69479 0.49337 0.00825 -3.13450 3.13818 -0.00456 0.00017 -3.14068 -3.12950 0.01283 3.06775 -1.10926 0.95952 -0.08552 2.02066 -2.19375 -0.00789 -3.08035 -3.12926 0.08147 0.01705 3.09103 3.13871 -0.07049 -3.10040 0.05674 -0.02604 3.13110 3.08496 -0.09689 0.00522 3.10655 0.00340 3.14155 3.13472 -0.01032 -0.00599 3.13903 3.13486 -0.00330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000679 0.000159 0.004807 0.001185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.355194e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 17 18 19 20 20 21 21 23 25 25 25 26 26 26 27 27 27 24 24 24 9 12 15 25 16 26 17 27 22 22 36 12 14 20 18 19 22 28 29 14 21 24 30 16 17 18 19 31 32 23 33 23 34 35 37 38 39 40 41 42 43 44 45 1.412 1.4255 1.4249 1.4302 1.5204 1.4127 1.4867 1.4119 1.4831 1.4012 1.4797 1.2702 1.3894 1.0221 1.5082 1.4105 1.4214 1.4154 1.4152 1.5045 1.1058 1.1029 1.4165 1.4118 1.4999 1.0961 1.4279 1.425 1.4055 1.4147 1.0932 1.0948 1.4094 1.0963 1.4137 1.094 1.0947 1.1004 1.1041 1.1054 1.1002 1.1046 1.106 1.1007 1.1059 1.1011 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 9 15 16 17 4 4 22 12 12 14 18 18 19 4 4 4 10 10 28 14 14 21 10 10 13 5 5 16 6 6 15 7 7 15 11 11 16 11 11 17 10 10 23 13 13 23 8 8 9 20 20 21 1 1 1 2 2 3 5 5 5 37 37 38 6 6 6 40 40 41 7 7 7 43 43 44 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 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 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 12 25 26 27 22 36 36 14 20 20 19 22 22 10 28 29 28 29 29 21 24 24 13 30 30 16 17 17 15 18 18 15 19 19 16 31 31 17 32 32 23 33 33 23 34 34 9 11 11 21 35 35 2 3 13 3 13 13 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 111.1601 113.9594 115.1629 118.9021 119.9395 114.4442 124.8762 121.083 119.2519 119.664 119.8009 117.3217 122.8215 106.8397 108.1215 107.4392 112.3969 111.4707 110.3297 120.6307 118.5598 120.8061 119.868 120.2021 119.9299 121.2239 119.7804 118.9856 120.9461 118.1439 120.7954 124.4414 115.747 119.7073 119.8822 120.0976 120.0141 120.6277 122.6159 116.7141 120.0616 118.4673 121.4686 119.3055 120.0 120.6945 122.0054 123.174 114.7652 120.4671 119.9459 119.5867 106.1738 106.3423 113.3781 104.9618 112.7375 112.5964 105.3291 110.476 109.8916 110.6287 110.1901 110.2241 105.1949 111.0388 109.8785 110.6445 109.9132 110.0702 104.5295 110.4004 111.1345 110.0843 110.9188 109.6814 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003 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 12 12 9 9 9 25 25 15 15 15 26 26 16 16 16 27 27 17 17 17 4 4 36 36 14 14 14 20 20 20 12 12 20 20 12 12 14 14 19 19 22 22 18 18 22 22 18 18 19 19 21 21 24 24 14 14 24 24 14 14 14 21 21 21 5 5 17 17 5 5 16 16 6 6 15 15 7 7 15 15 10 10 33 33 13 13 34 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 9 9 12 12 12 15 15 25 25 25 16 16 26 26 26 17 17 27 27 27 22 22 22 22 12 12 12 12 12 12 14 14 14 14 20 20 20 20 18 18 18 18 19 19 19 19 22 22 22 22 14 14 14 14 21 21 21 21 24 24 24 24 24 24 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 22 36 10 28 29 16 17 37 38 39 15 18 40 41 42 15 19 43 44 45 8 11 8 11 4 28 29 4 28 29 13 30 13 30 23 33 23 33 16 31 16 31 17 32 17 32 8 9 8 9 10 30 10 30 23 34 23 34 1 2 3 1 2 3 6 18 6 18 7 19 7 19 11 31 11 31 11 32 11 32 21 35 21 35 20 35 20 -81.5273 107.8528 146.2488 -92.5583 26.5177 66.8015 -114.365 -178.2483 -58.7565 63.0822 64.6586 -119.2028 -178.9838 -59.2544 62.7546 -44.1953 139.5421 -169.8857 -51.5348 70.4034 12.9734 -169.6553 -177.4463 -0.075 116.1793 -2.2591 -126.7223 -64.2028 177.3588 52.8956 178.9973 -0.9361 -0.619 179.4475 -179.3343 1.2392 0.2891 -179.1374 -2.3218 176.7891 -179.6791 -0.5682 2.923 -174.6323 -179.871 2.5737 22.8809 -154.4558 -154.3902 28.2731 0.4733 -179.5931 179.806 -0.2604 0.0092 -179.9485 -179.3084 0.7339 175.771 -63.552 54.978 -4.8975 115.7794 -125.6906 -0.4532 -176.4893 -179.2959 4.668 0.9763 177.1003 179.836 -4.04 -177.635 3.2533 -1.4903 179.398 176.7507 -5.5545 0.2992 177.994 0.1951 179.9982 179.6039 -0.5929 -0.3431 179.8531 179.6143 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.19150959999973 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AuxInfo=1/0/N:26,27,25,23,20,21,14,18,19,12,10,11,13,16,17,15,22,24,1,2,3,9,8,6,7,5,4/E:(1,2)(8,9)(14,15)(19,20,21)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:45FFFOOOOO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;;;s4s10;;s10s13;s5;s6s15;s7s15;s11s16;s11s17;s10;s13;s8s9s11;s20s21;s1s2s3s13;s5;s6;s7;s12;s12;s14;s18;s19;s20;s21;s23;s9;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268768 0.000000 2.270760 2.260770 0.000000 7.055075 6.032731 6.423484 0.000000 14.710433 13.918524 13.967319 7.899506 0.000000 13.415269 13.040504 12.784341 7.323729 2.886257 0.000000 13.476601 12.323151 12.725482 6.425424 2.920069 4.968239 0.000000 8.388341 8.023597 8.008022 2.793301 6.516966 5.144279 6.061306 0.000000 8.415921 7.438500 7.690599 1.430166 6.487687 6.060823 5.109105 2.326891 0.000000 4.879631 4.356298 4.305438 2.432025 9.855861 8.720159 8.736848 3.762154 3.630791 0.000000 10.465541 9.737829 9.834355 3.768887 4.253784 3.717431 3.698151 2.443007 2.438240 5.633607 0.000000 6.246518 5.414084 5.321814 1.520355 8.667118 7.756493 7.486611 3.189271 2.434468 1.508214 4.550545 0.000000 2.434006 2.436104 2.433584 4.671794 12.286286 11.062871 11.086717 6.035801 6.002132 2.446567 8.047063 3.837728 0.000000 3.733264 3.043288 2.970376 3.506160 11.155795 10.088125 9.891169 5.171612 4.807856 1.410468 6.960088 2.541786 1.416464 0.000000 13.302792 12.530085 12.595082 6.514968 1.412678 2.470985 2.500543 5.128161 5.112764 8.454896 2.841939 7.291740 10.880650 9.763334 0.000000 12.606659 12.053274 11.957661 6.172804 2.475035 1.411912 3.774523 4.286253 4.846622 7.813115 2.441566 6.765737 10.210142 9.170593 1.427881 0.000000 12.679223 11.714329 11.966412 5.695778 2.454805 3.758981 1.401222 4.876931 4.308525 7.861766 2.458458 6.652590 10.262916 9.103743 1.425022 2.457963 0.000000 11.206886 10.702125 10.597931 4.915454 3.757913 2.416851 4.237793 2.892400 3.677245 6.434138 1.415407 5.450856 8.816871 7.804554 2.463613 1.405540 2.840060 0.000000 11.276680 10.309215 10.598739 4.287651 3.744143 4.230863 2.384733 3.691318 2.916502 6.480220 1.415193 5.298476 8.865740 7.714819 2.455628 2.819459 1.414683 2.448909 0.000000 5.063682 5.032588 5.037165 3.011896 9.818471 8.427795 8.940682 3.357600 4.022469 1.421439 5.602142 2.527917 2.819401 2.448348 8.412929 7.629629 7.951377 6.226878 6.601333 0.000000 2.786566 3.504339 3.568986 5.004894 12.262519 10.841123 11.253539 5.801777 6.253091 2.838247 8.032215 4.346230 1.411837 2.457129 10.854548 10.077506 10.337861 8.674256 8.961013 2.450576 0.000000 8.963797 8.288092 8.394255 2.441119 5.757038 4.908969 4.947363 1.270216 1.389356 4.150238 1.504485 3.177798 6.549379 5.495970 4.345406 3.795321 3.856059 2.494321 2.564046 4.118207 6.536892 0.000000 4.199843 4.685239 4.738296 4.309149 11.085711 9.576098 10.244178 4.581494 5.390363 2.452329 6.905969 3.825500 2.438362 2.825512 9.686873 8.853483 9.253928 7.458389 7.913537 1.409381 1.413679 5.444994 0.000000 1.412045 1.425502 1.424866 5.907480 13.642085 12.490604 12.322012 7.496831 7.268707 3.807474 9.421631 5.048397 1.499910 2.507491 12.243105 11.618916 11.569833 10.235584 10.169081 4.319077 2.532199 7.937059 3.821447 0.000000 15.270895 14.504191 14.353595 8.577705 1.486654 3.110787 3.913258 7.199735 7.154838 10.401870 5.016647 9.143355 12.844691 11.666124 2.431359 3.102977 3.490402 4.375458 4.661216 10.455060 12.893114 6.464495 11.755227 14.167386 0.000000 14.410149 14.087867 13.942448 8.358281 3.088557 1.483091 5.453268 6.082855 7.122782 9.794127 4.713575 8.922967 12.089916 11.189679 3.099176 2.444127 4.409528 3.504422 5.065157 9.363712 11.751945 5.921946 10.426506 13.550237 3.550350 0.000000 14.754488 13.623640 14.104322 7.738079 2.900213 5.402411 1.479682 7.188114 6.450445 10.051398 4.861084 8.862911 12.380155 11.232026 3.068568 4.437249 2.481341 5.175517 3.642995 10.150090 12.466375 6.169983 11.404491 13.639147 4.032624 5.509060 0.000000 6.353207 5.248264 5.098603 2.140093 9.076676 8.375849 7.730212 4.163334 2.945402 2.183648 5.153063 1.105770 4.076760 2.664561 7.748734 7.348719 7.028285 6.115995 5.719150 3.464444 4.886459 3.933526 4.633930 5.034519 9.460152 9.610634 9.158181 0.000000 6.895461 6.309055 5.924269 2.129057 8.088699 6.941289 7.254113 2.678647 2.444972 2.169967 4.066138 1.102888 4.505982 3.311386 6.731877 6.065985 6.281611 4.747827 5.008732 2.801687 4.847369 2.783649 4.145279 5.767985 8.461899 8.164466 8.627494 1.812864 0.000000 4.091753 2.928881 2.794250 3.767199 11.380758 10.494913 9.974585 5.774865 5.016902 2.178588 7.289133 2.762123 2.181065 1.096084 10.017088 9.526821 9.285824 8.208648 7.918925 3.444854 3.447151 5.898865 3.921560 2.705495 11.822861 11.665390 11.360771 2.421204 3.593620 0.000000 10.789201 10.496686 10.241919 5.030580 4.641010 2.636008 5.330524 2.590599 3.989971 6.156188 2.179503 5.339110 8.453944 7.539378 3.452963 2.169724 3.932946 1.093167 3.440117 5.801143 8.207010 2.682791 6.952216 9.897162 5.118433 3.708403 6.242991 6.102032 4.520794 8.035254 0.000000 10.965933 9.821504 10.297326 3.931375 4.595957 5.323719 2.533822 4.045546 2.704979 6.293681 2.207186 5.115974 8.594066 7.426288 3.425760 3.911916 2.143009 3.457113 1.094826 6.541084 8.782817 2.841863 7.837956 9.825031 5.533028 6.110382 3.821618 5.433688 5.052664 7.555736 4.368083 0.000000 6.136930 6.091200 6.099470 2.872190 8.899913 7.430707 8.195898 2.390403 3.545664 2.169738 4.746073 2.704107 3.915410 3.431210 7.504405 6.665756 7.132342 5.270405 5.831733 1.096252 3.452415 3.321100 2.191172 5.414871 9.573623 8.313650 9.349855 3.784948 2.680539 4.337144 4.812041 5.892868 0.000000 2.416331 3.735523 3.838516 6.062174 13.239991 11.744062 12.264837 6.748162 7.309502 3.932222 9.028898 5.440207 2.175937 3.446441 11.835487 11.025622 11.341534 9.626387 9.971980 3.444529 1.094008 7.544384 2.185011 2.748251 13.892277 12.601523 13.445791 5.960414 5.919791 4.347064 9.115092 9.796578 4.363367 0.000000 4.833657 5.581519 5.659291 5.028479 11.250683 9.596805 10.581883 4.801222 5.970259 3.444495 7.189600 4.700296 3.429728 3.920187 9.876639 8.970113 9.538724 7.607483 8.252953 2.173697 2.173695 5.806964 1.094676 4.702807 11.970313 10.325513 11.655508 5.597656 4.887529 5.016228 7.023775 8.255193 2.528154 2.512639 0.000000 9.055983 7.871508 8.202437 2.073583 6.248035 6.260211 4.531970 3.267175 1.022068 4.381351 2.656927 3.074755 6.676268 5.411499 4.950922 4.958810 3.957006 3.995952 2.641795 4.941530 7.061499 2.144500 6.296553 7.840815 6.891647 7.329866 5.928433 3.264747 3.172611 5.442937 4.521876 2.178721 4.542568 8.125255 6.924286 0.000000 16.357408 15.577528 15.450630 9.627845 2.070276 3.895973 4.526649 8.240477 8.201251 11.486820 6.043868 10.230411 13.930187 12.754263 3.325661 4.058663 4.333087 5.391228 5.604827 11.520798 13.963546 7.512987 12.809988 15.256168 1.100425 3.995927 4.313525 10.540684 9.559635 12.908350 6.114894 6.425799 10.623384 14.956052 12.997757 7.907588 0.000000 14.999617 14.380455 14.089662 8.549420 2.139501 2.433027 4.676447 6.915985 7.160993 10.176254 4.969813 8.975681 12.595713 11.459794 2.708659 2.833048 3.963764 4.074275 4.928651 10.161099 12.588946 6.338522 11.427532 13.938930 1.104071 3.033583 4.937749 9.347514 8.193729 11.666682 4.617883 5.906968 9.260035 13.566223 11.601778 7.033928 1.812728 0.000000 15.021775 14.142194 13.972707 8.295707 2.133161 3.786774 3.696616 7.230976 6.878278 10.156145 4.992135 8.813599 12.595887 11.352930 2.732816 3.512934 3.435756 4.576005 4.523031 10.358735 12.764265 6.376741 11.706196 13.857734 1.105416 4.490207 4.060212 9.008253 8.168807 11.411236 5.374031 5.283751 9.554591 13.796496 12.020215 6.498508 1.809018 1.812381 0.000000 15.019317 14.809585 14.536095 9.198688 3.892191 2.065305 6.453444 6.811111 7.991320 10.477967 5.624037 9.642677 12.734297 11.866353 4.059484 3.331556 5.422518 4.318985 6.071071 10.011061 12.360848 6.759150 11.030510 14.194177 4.018714 1.100246 6.481195 10.333437 8.812212 12.358257 4.330708 7.136432 8.963397 13.183290 10.888403 8.238390 4.320879 3.306170 4.990089 0.000000 15.086526 14.628332 14.585824 8.755736 2.412247 2.143784 4.957215 6.701699 7.455426 10.391249 5.018349 9.438987 12.732138 11.777303 2.846905 2.738447 4.142855 4.002434 5.061035 10.036313 12.451866 6.364240 11.143869 14.178504 3.019163 1.104560 4.769998 10.066917 8.745646 12.198913 4.449796 6.047292 8.999581 13.327837 11.083912 7.526736 3.266065 2.805470 4.047164 1.813157 0.000000 13.965276 13.714896 13.664212 8.096611 3.747031 2.130307 5.695133 5.712823 6.956860 9.471490 4.622492 8.730171 11.692254 10.880666 3.501118 2.747174 4.608567 3.485760 5.070756 8.910824 11.251771 5.690004 9.889902 13.174585 4.480102 1.105977 5.744759 9.509187 8.028599 11.437968 3.581607 6.060817 7.831905 12.052538 9.702086 7.264286 4.956502 4.056126 5.371216 1.806276 1.811542 0.000000 15.161927 13.895181 14.487029 8.165932 3.919437 6.481273 2.053825 7.940607 6.949462 10.547373 5.652893 9.343196 12.821024 11.654149 4.103798 5.478821 3.336655 6.128560 4.326268 10.734665 12.981004 6.856857 11.987140 14.017506 4.906425 6.605733 1.100697 9.549938 9.208810 11.712394 7.209914 4.254548 10.000221 13.964021 12.288755 6.314218 5.097955 5.877590 4.788130 7.567926 5.842004 6.832187 0.000000 14.648300 13.606174 14.164183 7.744466 3.165172 5.345119 2.133814 7.009805 6.514062 10.017724 4.843177 8.944832 12.302690 11.237395 3.216605 4.417013 2.731494 5.108155 3.745295 9.974775 12.274603 6.106358 11.158891 13.602394 4.517819 5.238719 1.105860 9.354345 8.727730 11.461884 6.119873 3.950770 9.127253 13.209594 11.318734 6.120837 4.791420 5.300317 4.761293 6.252306 4.515997 5.283241 1.808438 0.000000 15.479203 14.411296 14.762558 8.453720 2.314757 5.105608 2.139327 7.682540 7.102507 10.698484 5.296659 9.472569 13.077152 11.909996 2.977862 4.372017 2.870010 5.353279 4.220576 10.782757 13.151993 6.711367 12.056907 14.358119 3.265759 5.131044 1.101081 9.765533 9.129444 12.038617 6.386539 4.597101 9.945183 14.140408 12.288703 6.612345 3.352118 4.255927 3.387439 5.997894 4.275119 5.542771 1.813659 1.804297 0.000000 0.5438012 0.0492237 0.0469212 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= 276 276 276 276 276 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 102096 LenC2= 13938 LenP2D= 42813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.53D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 276 276 276 276 276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1424.90661486881 -1424.86510670159 0.041508167220 -1425.16764668652 -0.302539984930 -1425.25350574048 -0.085859053964 -1425.30430481976 -0.050799079281 -1425.30798269443 -0.003677874672 -1425.30857104766 -0.000588353229 -1425.30867495150 -0.000103903839 -1425.30868240204 -0.000007450540 -1425.30866565539 0.000016746653 -1425.30867015885 -0.000004503463 -1425.30866819852 0.000001960335 -1425.30867060819 -0.000002409678 -1425.30867068250 -0.000000074306 -1425.30867068463 -0.000000002134 -1425.30867068468 -0.000000000044 -1425.30867068471 -0.000000000036 -1425.30867068 17 1.420715064852e+03 -8.091710275127e+03 2.872319043256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.70868908e+00 4.21504404e-01 -1.14558909e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 9 9 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040136121 -0.032497748 0.050380031 0.001424571 0.075302132 -0.001793101 0.005743194 -0.032010762 -0.067722852 -0.021138782 0.000453607 0.004530926 0.007785836 -0.005218164 0.003234687 0.004730378 0.001355574 -0.010403870 0.001658038 0.007963395 0.005058895 -0.038592563 -0.052103324 0.029247085 0.023283329 0.003392025 0.015237376 -0.000961944 0.002168357 -0.012144468 -0.017221201 0.001301439 -0.001233751 -0.006491307 0.002070113 -0.003237628 -0.009646132 -0.000037285 -0.000432266 -0.000900351 0.002080740 -0.004494044 -0.010375100 -0.000586356 0.007244166 -0.017808416 0.000868380 -0.004679136 -0.018344208 -0.003934506 -0.001113411 0.003104548 -0.003073330 -0.000639586 0.002647984 0.000476334 -0.002817966 0.013287380 -0.004792410 0.007194272 -0.009526970 -0.003296760 0.004865465 0.040993179 0.050620714 -0.037056141 0.001291020 -0.003779046 0.007226928 0.031561125 -0.009338000 0.017198498 0.010300752 -0.003880813 0.004065536 0.005788826 -0.006441064 -0.007800766 -0.001262868 0.007979643 0.012495871 -0.005037755 -0.004015057 -0.004245565 0.002390762 0.002194619 0.002404804 -0.000630922 0.001616302 -0.002791424 0.000519784 -0.001498029 -0.001163507 -0.000656113 0.002474272 0.001800614 -0.003543701 0.000853677 -0.002438661 -0.003900845 0.000242961 -0.000659641 0.000090850 -0.001596042 0.002492233 0.013826377 -0.000456546 -0.003761129 0.006237584 0.002950075 -0.007110683 0.000496088 -0.001738491 -0.006399511 -0.000947004 0.007957219 -0.004789757 0.006478588 -0.005883812 0.003319050 0.003847996 -0.000114834 0.003346062 0.000557792 -0.005996526 0.005856008 0.007340802 0.003408712 0.001737730 0.004173230 0.000818651 0.002049716 0.007562291 0.003739964 -0.002057088 0.075302132 0.015762404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1425.35349370992 -1425.35345994325 0.000033766675 -1425.35350047289 -0.000040529641 -1425.35349536261 0.000005110276 -1425.35350521229 -0.000009849675 -1425.35350505799 0.000000154299 -1425.35350587991 -0.000000821921 -1425.35350589735 -0.000000017443 -1425.35350589776 -0.000000000404 -1425.35350589781 -0.000000000053 -1425.35350589783 -0.000000000021 -1425.35350590 11 1.418882123216e+03 -8.009778585049e+03 2.832655601965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.302789 -24.295302 -24.294036 -18.821351 -18.801406 -18.797005 -18.793419 -18.745788 -14.078455 -10.147347 -10.017124 -9.982889 -9.979551 -9.977732 -9.962922 -9.955428 -9.950220 -9.948377 -9.945124 -9.938098 -9.933370 -9.931986 -9.930573 -9.925674 -9.922167 -9.917655 -9.917592 -1.181543 -1.108384 -1.099868 -1.007946 -0.985230 -0.968477 -0.956792 -0.943251 -0.814996 -0.802929 -0.788099 -0.731590 -0.711201 -0.704400 -0.701430 -0.659245 -0.643574 -0.633755 -0.630606 -0.627271 -0.583930 -0.567388 -0.557712 -0.553925 -0.550390 -0.508086 -0.507992 -0.507382 -0.499736 -0.484450 -0.476262 -0.466064 -0.452998 -0.443494 -0.439946 -0.435634 -0.429696 -0.419547 -0.414707 -0.409783 -0.402961 -0.400256 -0.394949 -0.389050 -0.385821 -0.384541 -0.383583 -0.380300 -0.370579 -0.363721 -0.360655 -0.355473 -0.353311 -0.350508 -0.348444 -0.337934 -0.337122 -0.332585 -0.321821 -0.317424 -0.316797 -0.311998 -0.293763 -0.271584 -0.262189 -0.258806 -0.247263 -0.239218 -0.235810 -0.226001 -0.218400 -0.217309 -0.206221 -0.082306 -0.075234 -0.062793 -0.049029 -0.008461 0.003503 0.013142 0.036169 0.040707 0.042575 0.046253 0.047893 0.057939 0.075949 0.077558 0.095688 0.101287 0.102724 0.105327 0.108906 0.113837 0.122661 0.133518 0.135599 0.139104 0.144508 0.148214 0.150881 0.160246 0.161554 0.163967 0.167644 0.169038 0.172321 0.175774 0.187994 0.192138 0.195701 0.196800 0.211270 0.215737 0.220317 0.222400 0.225112 0.228050 0.244705 0.248007 0.249221 0.253296 0.261025 0.267387 0.273462 0.275087 0.278835 0.281800 0.286312 0.289844 0.300968 0.302861 0.305875 0.310711 0.315091 0.320352 0.330842 0.339376 0.344521 0.350191 0.353006 0.360168 0.365372 0.367285 0.372937 0.379247 0.381165 0.386019 0.387024 0.391977 0.402884 0.407895 0.412561 0.419733 0.430967 0.433830 0.435429 0.436445 0.450852 0.461467 0.475750 0.479235 0.482330 0.494757 0.502147 0.504520 0.520600 0.535382 0.544813 0.561017 0.570587 0.582697 0.590192 0.605758 0.609185 0.618768 0.627672 0.629915 0.646921 0.671049 0.689123 0.710348 0.721236 0.728611 0.732890 0.739480 0.763945 0.768380 0.775814 0.784390 0.805143 0.812903 0.819050 0.826150 0.840548 0.842786 0.857177 0.863420 0.874515 0.878377 0.886797 0.898051 0.910657 0.915585 0.918870 0.921890 0.945693 0.950348 0.957076 0.960518 0.963111 0.995240 0.997542 1.009920 1.025065 1.033112 1.042840 1.057343 1.064216 1.067067 1.076077 1.085272 1.089191 1.097024 1.104712 1.119884 1.121317 1.125723 1.131579 1.138419 1.146456 1.157814 1.161433 1.168437 1.176733 1.216802 1.239306 1.282461 1.301323 1.320304 1.369803 1.402988 1.416651 1.470275 1.659245 1.700007 1.722753 1.735691 1.764247 1.769006 1.864592 2.194661 22.237462 22.258243 22.408516 22.492595 22.503254 22.513141 22.522269 22.523877 22.552945 22.564509 22.589921 22.605979 22.642035 22.652746 22.695396 22.699811 22.771339 22.774394 31.428953 41.475163 41.528136 41.544792 41.561732 41.564238 52.902026 52.940524 53.067762 37.166622 37.167059 37.167118 29.118417 29.117514 29.117111 29.117441 29.117428 22.046393 15.964910 15.956277 15.955762 15.955246 15.955392 15.957289 15.958488 15.958512 15.958509 15.953405 15.953750 15.954659 15.953661 15.954782 15.953309 15.955341 15.954143 15.952810 3.300197 3.868961 3.885471 2.381486 2.411008 2.541853 2.650731 2.657348 1.850361 1.691364 1.798473 1.799133 1.694857 1.734442 1.765651 1.638618 1.863695 2.087690 1.663409 1.720281 1.808310 1.822506 1.680467 1.793119 1.655730 2.394656 2.675066 1.843930 1.542906 1.659832 1.603541 1.666905 1.417615 1.619745 1.460507 1.483053 1.241169 1.555938 1.216811 1.224802 1.394053 1.463167 1.288000 1.395871 1.353707 3.020999 2.420901 2.099830 1.705090 1.762751 2.307386 1.991897 2.205509 2.481460 2.271749 1.979939 3.338520 1.711093 1.643430 1.859354 1.893917 1.740060 1.902961 2.147528 1.930529 1.952518 1.258161 1.700169 2.137951 2.180008 1.974263 2.275456 1.939854 1.836009 1.698152 1.606732 1.640035 2.157722 2.690751 2.036961 3.187614 2.061827 2.078488 2.042887 3.958790 1.941374 1.771609 1.926174 1.605442 1.423658 1.455230 1.316003 1.909234 1.987204 1.258099 1.338065 1.253545 1.434948 1.206195 1.300014 1.445815 1.704231 1.512682 1.401675 1.566692 1.493080 1.425468 1.095239 2.185759 1.823189 1.581035 1.629114 1.405584 1.838418 1.685983 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291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13102 0.86124 1.03057 0.90966 1.23583 1.28925 1.38710 0.39547 0.43393 0.49125 1.13104 0.86124 1.03050 0.91513 1.39931 1.15704 1.34935 0.49411 0.36082 0.46996 1.13104 0.86125 1.03014 0.91535 1.41243 1.39709 1.09713 0.50169 0.49501 0.32955 1.13265 0.85902 0.97007 0.94523 0.84316 1.37064 1.11190 0.16389 0.45109 0.35068 1.13232 0.85943 0.93747 0.92362 1.00388 1.36069 1.06357 0.24199 0.47727 0.30853 1.13233 0.85941 0.94079 0.91728 1.17146 1.12623 1.12761 0.32558 0.31831 0.38503 1.13232 0.85942 0.94192 0.90446 1.14466 1.08777 1.19837 0.30613 0.32722 0.38647 1.13250 0.85920 0.96976 0.87064 1.26304 1.07380 1.04257 0.40746 0.27283 0.39042 1.15927 0.83104 0.83657 0.71898 0.81526 1.00416 1.22266 0.10514 0.17522 0.47107 1.17438 0.81399 0.75842 0.37782 0.90369 0.87552 0.81489 -0.19452 -0.11374 0.09524 1.17433 0.81393 0.75220 0.45345 0.88989 0.91010 0.81389 -0.08647 -0.28058 0.15144 1.17443 0.81401 0.74641 0.70753 0.89309 0.93168 0.76216 0.11239 0.20729 0.10110 1.17428 0.81407 0.75537 0.38437 0.86968 0.90553 0.85959 -0.10384 -0.08794 0.11891 1.17438 0.81393 0.75154 0.58734 0.91543 0.89428 0.80466 0.11321 0.23660 0.23680 1.17437 0.81392 0.75945 0.35681 0.75912 0.92346 0.86770 -0.01978 0.10382 0.21140 1.17442 0.81388 0.76591 0.34332 0.90608 0.81434 0.81916 -0.10929 -0.00826 0.18613 1.17443 0.81388 0.76703 0.35017 0.92888 0.78226 0.82555 -0.09022 0.02167 0.18813 1.17433 0.81394 0.74681 0.60661 0.90762 0.92969 0.79367 0.17189 0.19968 0.22961 1.17432 0.81398 0.74385 0.59132 0.90709 0.91040 0.81735 0.20240 0.13942 0.22222 1.17442 0.81396 0.75871 0.58964 0.96934 0.85753 0.77230 0.16950 0.07366 0.16205 1.17440 0.81404 0.75418 0.57725 0.95063 0.87006 0.78653 0.12800 0.13295 0.18944 1.17451 0.81395 0.78962 0.25573 0.91016 0.83979 0.74591 0.08365 0.03356 0.17811 1.17440 0.81412 0.75608 0.52207 0.91096 0.89498 0.80305 -0.06237 0.17201 0.21907 1.17490 0.81367 0.81487 0.36858 0.87000 0.70927 0.69922 0.10857 0.10036 0.09010 1.17438 0.81430 0.74723 0.69931 0.92066 0.98214 0.72035 0.18273 0.20055 0.08424 1.17438 0.81431 0.74711 0.69703 0.86174 0.92068 0.84341 0.15249 0.16810 0.14684 1.17438 0.81431 0.75023 0.68691 0.79561 0.97528 0.85431 0.11314 0.20273 0.14230 0.51584 0.26331 0.51035 0.24121 0.51255 0.22611 0.50552 0.20042 0.51136 0.23629 0.50504 0.18354 0.51171 0.22227 0.51443 0.24664 0.49025 0.17995 0.51393 0.25480 0.50900 0.22989 0.51224 0.25619 0.51370 0.25257 0.50977 0.24010 0.51235 0.25930 0.51379 0.25446 0.51246 0.26962 0.50962 0.23467 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F F F O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.165315 -0.168491 -0.170678 -0.198320 -0.308777 -0.304037 -0.288733 -0.282227 -0.339379 0.494329 0.407819 -0.450095 0.309992 -0.528172 0.049725 0.294303 0.238215 -0.573845 -0.522348 -0.341107 -0.377491 0.174999 -0.204378 0.250446 -0.525885 -0.526083 -0.509203 0.220848 0.248436 0.261343 0.294060 0.252349 0.311415 0.266019 0.238923 0.329801 0.231273 0.261108 0.231570 0.233724 0.250133 0.228359 0.231743 0.217925 0.255708 0.00000 3.35731241e+00 2.52806061e-01 1.03931956e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.5334 0.6426 0.2642 8.5617 -157.0000 -147.8762 -153.7970 8.7392 -3.1575 -4.7983 -4.1089 5.0149 -0.9060 8.7392 -3.1575 -4.7983 675.1005 -55.8233 102.7826 15.4892 -75.4116 110.3257 45.7037 1.9930 47.6777 17.7706 -23787.9624 -1873.7154 -915.9006 -134.6949 -1635.4000 -581.6712 -141.7971 -974.6732 -122.8576 -3839.3156 -3975.1104 -442.2917 -96.6540 -252.0016 -125.7953 0 -1425.3535059 3.917E-9 1.531E-4 -3.0549032,3.7284579,-0.6735548,6.4973918,-2.3475409,-3.5673941 C01 [X(C18H18F3N1O5)] 3.3573124 0.2528061 0.103932 @ -0.000144605 -0.000004842 -0.000013711 -0.000094020 0.000042286 -0.000015550 -0.000047928 0.000056151 0.000041565 0.000226489 0.000006462 0.000017142 -0.000081882 -0.000074156 -0.000495197 0.000202251 0.000092913 -0.000176699 -0.000315920 -0.000079169 -0.000216826 0.000122166 0.000104127 0.000215685 0.000071902 -0.000157118 0.000136407 0.000007027 0.000055289 -0.000021875 0.000063421 -0.000271179 -0.000220794 -0.000095230 -0.000077254 -0.000205126 -0.000141248 -0.000023636 -0.000045042 0.000054269 -0.000028034 0.000004055 -0.000160334 -0.000065623 0.000183135 -0.000084982 -0.000114270 0.000139202 0.000330280 0.000001329 0.000357380 -0.000109235 0.000133472 0.000108878 -0.000014001 0.000278212 -0.000165511 0.000039237 0.000027297 0.000050762 0.000070650 -0.000018071 0.000056068 -0.000093272 0.000250719 -0.000200832 -0.000025433 0.000003555 0.000017947 0.000207119 -0.000047696 -0.000022386 -0.000002017 -0.000076296 -0.000060620 -0.000120678 0.000038320 -0.000006539 0.000649809 0.000600606 -0.000368361 -0.000012788 -0.000006022 0.000043768 -0.000048041 0.000041021 0.000043226 -0.000006121 -0.000003552 -0.000027361 0.000055557 -0.000013815 -0.000026436 0.000023112 -0.000097887 0.000112665 -0.000036538 -0.000037624 -0.000096738 -0.000004817 0.000017387 -0.000004458 0.000014914 -0.000019291 -0.000005408 -0.000171200 -0.000053640 0.000040897 0.000032121 -0.000007514 -0.000059772 0.000011094 -0.000016836 0.000017340 0.000005241 0.000015225 0.000057240 0.000062236 -0.000011233 0.000027486 0.000040061 0.000020435 -0.000017196 0.000008878 -0.000022381 0.000003007 -0.000241347 -0.000050507 0.000179513 0.000028680 -0.000069629 0.000129286 -0.000274878 -0.000337531 0.000489784 367.19150959999973 AuxInfo=1/0/N:26,27,25,23,20,21,14,18,19,12,10,11,13,16,17,15,22,24,1,2,3,9,8,6,7,5,4/E:(1,2)(8,9)(14,15)(19,20,21)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:45FFFOOOOO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;;;s4s10;;s10s13;s5;s6s15;s7s15;s11s16;s11s17;s10;s13;s8s9s11;s20s21;s1s2s3s13;s5;s6;s7;s12;s12;s14;s18;s19;s20;s21;s23;s9;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000289046 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H18F3NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.19150959999973 0 1 AuxInfo=1/0/N:26,27,25,23,20,21,14,18,19,12,10,11,13,16,17,15,22,24,1,2,3,9,8,6,7,5,4/E:(1,2)(8,9)(14,15)(19,20,21)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:45FFFOOOOO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;;;s4s10;;s10s13;s5;s6s15;s7s15;s11s16;s11s17;s10;s13;s8s9s11;s20s21;s1s2s3s13;s5;s6;s7;s12;s12;s14;s18;s19;s20;s21;s23;s9;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13845.inp" -scrdir="/scratch/" chk=000289046-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 000289046 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 19 19 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000650 0.000148 0.130491 0.025741 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.065585e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2332.8873396767 306 720 306 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.19150959999973 AuxInfo=1/0/N:26,27,25,23,20,21,14,18,19,12,10,11,13,16,17,15,22,24,1,2,3,9,8,6,7,5,4/E:(1,2)(8,9)(14,15)(19,20,21)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:45FFFOOOOO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;;;s4s10;;s10s13;s5;s6s15;s7s15;s11s16;s11s17;s10;s13;s8s9s11;s20s21;s1s2s3s13;s5;s6;s7;s12;s12;s14;s18;s19;s20;s21;s23;s9;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268769 0.000000 2.270761 2.260770 0.000000 7.055076 6.032732 6.423484 0.000000 14.710433 13.918524 13.967318 7.899505 0.000000 13.415269 13.040504 12.784341 7.323729 2.886257 0.000000 13.476602 12.323151 12.725482 6.425424 2.920069 4.968240 0.000000 8.388341 8.023598 8.008022 2.793301 6.516966 5.144279 6.061306 0.000000 8.415922 7.438501 7.690599 1.430166 6.487687 6.060823 5.109105 2.326891 0.000000 4.879631 4.356298 4.305437 2.432025 9.855861 8.720160 8.736848 3.762154 3.630791 0.000000 10.465541 9.737830 9.834355 3.768887 4.253784 3.717431 3.698150 2.443007 2.438240 5.633608 0.000000 6.246519 5.414084 5.321814 1.520355 8.667117 7.756493 7.486611 3.189271 2.434468 1.508214 4.550545 0.000000 2.434006 2.436104 2.433584 4.671794 12.286286 11.062871 11.086718 6.035801 6.002132 2.446567 8.047063 3.837729 0.000000 3.733265 3.043289 2.970377 3.506159 11.155794 10.088125 9.891168 5.171612 4.807855 1.410468 6.960087 2.541786 1.416465 0.000000 13.302793 12.530085 12.595082 6.514967 1.412677 2.470986 2.500542 5.128161 5.112764 8.454896 2.841939 7.291740 10.880650 9.763333 0.000000 12.606660 12.053274 11.957661 6.172804 2.475035 1.411913 3.774523 4.286252 4.846622 7.813115 2.441566 6.765737 10.210142 9.170593 1.427881 0.000000 12.679223 11.714329 11.966412 5.695778 2.454804 3.758981 1.401222 4.876930 4.308525 7.861767 2.458458 6.652590 10.262916 9.103743 1.425021 2.457963 0.000000 11.206886 10.702125 10.597931 4.915454 3.757912 2.416851 4.237793 2.892400 3.677245 6.434139 1.415408 5.450855 8.816871 7.804553 2.463613 1.405540 2.840060 0.000000 11.276681 10.309215 10.598739 4.287651 3.744143 4.230864 2.384733 3.691318 2.916502 6.480220 1.415193 5.298476 8.865740 7.714819 2.455628 2.819460 1.414683 2.448909 0.000000 5.063683 5.032588 5.037165 3.011897 9.818470 8.427794 8.940682 3.357600 4.022469 1.421438 5.602142 2.527917 2.819401 2.448347 8.412928 7.629628 7.951377 6.226878 6.601332 0.000000 2.786566 3.504339 3.568986 5.004895 12.262519 10.841123 11.253540 5.801778 6.253092 2.838247 8.032216 4.346231 1.411837 2.457129 10.854548 10.077506 10.337861 8.674256 8.961013 2.450576 0.000000 8.963798 8.288093 8.394255 2.441119 5.757037 4.908969 4.947363 1.270216 1.389356 4.150239 1.504485 3.177798 6.549379 5.495970 4.345405 3.795320 3.856058 2.494321 2.564045 4.118207 6.536893 0.000000 4.199844 4.685240 4.738296 4.309150 11.085710 9.576097 10.244177 4.581493 5.390363 2.452329 6.905969 3.825499 2.438362 2.825512 9.686872 8.853483 9.253927 7.458389 7.913536 1.409381 1.413679 5.444994 0.000000 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8.375849 7.730212 4.163334 2.945403 2.183648 5.153063 1.105770 4.076760 2.664561 7.748734 7.348719 7.028285 6.115995 5.719150 3.464445 4.886459 3.933526 4.633930 5.034519 9.460152 9.610634 9.158180 0.000000 6.895462 6.309055 5.924270 2.129057 8.088698 6.941289 7.254112 2.678647 2.444972 2.169968 4.066137 1.102888 4.505983 3.311386 6.731876 6.065985 6.281610 4.747827 5.008731 2.801687 4.847370 2.783649 4.145279 5.767985 8.461899 8.164466 8.627493 1.812865 0.000000 4.091753 2.928881 2.794249 3.767199 11.380758 10.494913 9.974585 5.774866 5.016902 2.178588 7.289133 2.762124 2.181065 1.096084 10.017088 9.526821 9.285825 8.208648 7.918925 3.444854 3.447151 5.898866 3.921560 2.705494 11.822862 11.665390 11.360770 2.421204 3.593620 0.000000 10.789202 10.496687 10.241919 5.030580 4.641010 2.636008 5.330524 2.590599 3.989971 6.156188 2.179503 5.339109 8.453944 7.539378 3.452963 2.169724 3.932946 1.093167 3.440118 5.801143 8.207010 2.682791 6.952216 9.897162 5.118433 3.708402 6.242990 6.102033 4.520794 8.035254 0.000000 10.965934 9.821505 10.297326 3.931375 4.595956 5.323719 2.533822 4.045546 2.704979 6.293682 2.207186 5.115974 8.594067 7.426288 3.425760 3.911916 2.143009 3.457114 1.094826 6.541084 8.782818 2.841863 7.837957 9.825031 5.533028 6.110381 3.821617 5.433689 5.052663 7.555736 4.368083 0.000000 6.136930 6.091200 6.099470 2.872191 8.899913 7.430707 8.195898 2.390404 3.545665 2.169739 4.746073 2.704108 3.915410 3.431209 7.504405 6.665756 7.132342 5.270405 5.831734 1.096252 3.452415 3.321101 2.191171 5.414871 9.573624 8.313650 9.349855 3.784949 2.680540 4.337145 4.812041 5.892869 0.000000 2.416331 3.735523 3.838516 6.062175 13.239991 11.744062 12.264838 6.748163 7.309503 3.932222 9.028898 5.440207 2.175937 3.446441 11.835487 11.025622 11.341534 9.626387 9.971980 3.444529 1.094008 7.544385 2.185012 2.748251 13.892278 12.601523 13.445791 5.960414 5.919792 4.347065 9.115092 9.796580 4.363367 0.000000 4.833658 5.581519 5.659291 5.028479 11.250682 9.596805 10.581883 4.801222 5.970259 3.444495 7.189600 4.700296 3.429729 3.920187 9.876639 8.970113 9.538724 7.607483 8.252953 2.173698 2.173696 5.806965 1.094676 4.702807 11.970313 10.325513 11.655508 5.597657 4.887529 5.016228 7.023775 8.255194 2.528154 2.512639 0.000000 9.055984 7.871509 8.202437 2.073583 6.248034 6.260210 4.531970 3.267175 1.022068 4.381351 2.656926 3.074755 6.676268 5.411498 4.950921 4.958810 3.957006 3.995951 2.641794 4.941530 7.061499 2.144500 6.296553 7.840815 6.891647 7.329865 5.928432 3.264748 3.172610 5.442938 4.521876 2.178721 4.542569 8.125256 6.924286 0.000000 16.357408 15.577528 15.450630 9.627844 2.070277 3.895973 4.526649 8.240477 8.201251 11.486820 6.043868 10.230410 13.930187 12.754262 3.325660 4.058663 4.333086 5.391228 5.604827 11.520797 13.963546 7.512987 12.809987 15.256167 1.100424 3.995927 4.313524 10.540683 9.559634 12.908350 6.114894 6.425798 10.623384 14.956052 12.997757 7.907588 0.000000 14.999617 14.380456 14.089661 8.549420 2.139501 2.433028 4.676448 6.915985 7.160994 10.176254 4.969813 8.975681 12.595713 11.459793 2.708659 2.833048 3.963763 4.074274 4.928652 10.161099 12.588946 6.338521 11.427532 13.938929 1.104070 3.033583 4.937749 9.347514 8.193728 11.666682 4.617883 5.906968 9.260036 13.566223 11.601778 7.033928 1.812728 0.000000 15.021776 14.142195 13.972707 8.295708 2.133161 3.786775 3.696616 7.230976 6.878279 10.156146 4.992136 8.813599 12.595888 11.352930 2.732816 3.512935 3.435756 4.576005 4.523032 10.358735 12.764266 6.376741 11.706196 13.857734 1.105416 4.490207 4.060212 9.008254 8.168807 11.411237 5.374031 5.283751 9.554591 13.796496 12.020216 6.498507 1.809017 1.812381 0.000000 15.019318 14.809586 14.536095 9.198688 3.892191 2.065305 6.453445 6.811111 7.991321 10.477967 5.624037 9.642677 12.734297 11.866353 4.059485 3.331556 5.422518 4.318986 6.071072 10.011061 12.360849 6.759150 11.030510 14.194176 4.018714 1.100248 6.481195 10.333437 8.812211 12.358257 4.330708 7.136433 8.963397 13.183291 10.888403 8.238390 4.320879 3.306170 4.990089 0.000000 15.086527 14.628332 14.585824 8.755736 2.412247 2.143784 4.957215 6.701699 7.455426 10.391249 5.018350 9.438986 12.732138 11.777303 2.846905 2.738447 4.142855 4.002434 5.061035 10.036313 12.451866 6.364240 11.143869 14.178503 3.019163 1.104559 4.769998 10.066917 8.745645 12.198913 4.449796 6.047292 8.999581 13.327837 11.083912 7.526735 3.266065 2.805470 4.047164 1.813158 0.000000 13.965276 13.714896 13.664211 8.096610 3.747031 2.130306 5.695133 5.712822 6.956859 9.471490 4.622492 8.730170 11.692254 10.880665 3.501119 2.747173 4.608567 3.485760 5.070756 8.910824 11.251770 5.690003 9.889901 13.174585 4.480102 1.105977 5.744759 9.509187 8.028598 11.437968 3.581606 6.060817 7.831905 12.052538 9.702085 7.264285 4.956502 4.056126 5.371216 1.806276 1.811542 0.000000 15.161927 13.895181 14.487028 8.165931 3.919438 6.481273 2.053824 7.940606 6.949462 10.547372 5.652892 9.343195 12.821024 11.654148 4.103797 5.478820 3.336655 6.128559 4.326268 10.734665 12.981004 6.856856 11.987140 14.017505 4.906426 6.605733 1.100698 9.549937 9.208809 11.712393 7.209914 4.254547 10.000221 13.964021 12.288755 6.314217 5.097955 5.877590 4.788129 7.567927 5.842004 6.832188 0.000000 14.648300 13.606175 14.164183 7.744465 3.165172 5.345119 2.133813 7.009805 6.514062 10.017724 4.843176 8.944831 12.302690 11.237394 3.216605 4.417013 2.731494 5.108155 3.745294 9.974775 12.274603 6.106357 11.158891 13.602394 4.517820 5.238718 1.105860 9.354345 8.727729 11.461884 6.119873 3.950770 9.127253 13.209594 11.318733 6.120837 4.791420 5.300318 4.761293 6.252306 4.515997 5.283242 1.808439 0.000000 15.479204 14.411297 14.762559 8.453720 2.314757 5.105608 2.139328 7.682540 7.102508 10.698485 5.296659 9.472569 13.077153 11.909996 2.977863 4.372017 2.870010 5.353279 4.220576 10.782757 13.151994 6.711367 12.056907 14.358119 3.265759 5.131043 1.101082 9.765533 9.129444 12.038618 6.386539 4.597101 9.945184 14.140408 12.288704 6.612345 3.352118 4.255928 3.387438 5.997895 4.275119 5.542772 1.813660 1.804297 0.000000 C18H18F3NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.19150959999973 AuxInfo=1/0/N:26,27,25,23,20,21,14,18,19,12,10,11,13,16,17,15,22,24,1,2,3,9,8,6,7,5,4/E:(1,2)(8,9)(14,15)(19,20,21)(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:45FFFOOOOO1NC3C3CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;;;s4s10;;s10s13;s5;s6s15;s7s15;s11s16;s11s17;s10;s13;s8s9s11;s20s21;s1s2s3s13;s5;s6;s7;s12;s12;s14;s18;s19;s20;s21;s23;s9;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5438012 0.0492237 0.0469212 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= 19701 NPrTT= 102096 LenC2= 13938 LenP2D= 42813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.53D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 276 276 276 276 276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1424.94005650465 -1424.71305950989 0.226996994752 -1425.18183030048 -0.468770790582 -1425.28211634726 -0.100286046781 -1425.34561040655 -0.063494059293 -1425.35222796388 -0.006617557329 -1425.35325498929 -0.001027025411 -1425.35342764800 -0.000172658713 -1425.35344173570 -0.000014087694 -1425.35354496214 -0.000103226439 -1425.35354625339 -0.000001291249 -1425.35354269795 0.000003555434 -1425.35354897446 -0.000006276512 -1425.35354928542 -0.000000310956 -1425.35354929155 -0.000000006133 -1425.35354929180 -0.000000000249 -1425.35354929186 -0.000000000062 -1425.35354929189 -0.000000000022 -1425.35354929 18 1.418881845412e+03 -8.009777852072e+03 2.832655117692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 402653184 MDV= 402460043 LenX= 402460043 LenY= 402365966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652424 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= 580000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 5.90D+02 8.65D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.92D+02 2.07D+00. 135 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 9.50D-01 5.85D-02. 135 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 5.14D-04 2.37D-03. 110 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 8.19D-08 2.50D-05. 15 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 8.10D-12 2.28D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 2.86D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 668 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.706 -2.359 213.294 8.687 -13.292 143.218 543.453 -5.342 443.511 16.888 -36.725 251.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6222.700S 2018-04-14T00:22:57.000+02:00 -24.30280 -24.29530 -24.29403 -18.82134 -18.80141 -18.79700 -18.79344 -18.74578 -14.07845 -10.14735 -10.01712 -9.98291 -9.97957 -9.97775 -9.96292 -9.95544 -9.95022 -9.94837 -9.94513 -9.93810 -9.93338 -9.93199 -9.93057 -9.92567 -9.92217 -9.91766 -9.91760 -1.18155 -1.10839 -1.09987 -1.00794 -0.98523 -0.96848 -0.95680 -0.94325 -0.81500 -0.80293 -0.78810 -0.73159 -0.71120 -0.70440 -0.70143 -0.65925 -0.64358 -0.63376 -0.63061 -0.62727 -0.58393 -0.56739 -0.55772 -0.55393 -0.55039 -0.50809 -0.50799 -0.50738 -0.49974 -0.48445 -0.47626 -0.46607 -0.45300 -0.44350 -0.43995 -0.43564 -0.42970 -0.41955 -0.41471 -0.40978 -0.40296 -0.40026 -0.39495 -0.38905 -0.38582 -0.38455 -0.38358 -0.38030 -0.37058 -0.36372 -0.36066 -0.35548 -0.35331 -0.35051 -0.34844 -0.33794 -0.33712 -0.33259 -0.32182 -0.31743 -0.31680 -0.31200 -0.29377 -0.27158 -0.26219 -0.25881 -0.24727 -0.23922 -0.23582 -0.22600 -0.21841 -0.21731 -0.20622 -0.08231 -0.07524 -0.06280 -0.04903 -0.00847 0.00350 0.01311 0.03617 0.04071 0.04258 0.04625 0.04789 0.05794 0.07594 0.07756 0.09569 0.10128 0.10272 0.10531 0.10890 0.11384 0.12265 0.13352 0.13559 0.13909 0.14450 0.14819 0.15088 0.16025 0.16156 0.16398 0.16764 0.16905 0.17232 0.17576 0.18797 0.19214 0.19569 0.19679 0.21124 0.21571 0.22031 0.22240 0.22511 0.22802 0.24469 0.24800 0.24921 0.25326 0.26104 0.26739 0.27346 0.27508 0.27884 0.28180 0.28629 0.28981 0.30098 0.30285 0.30585 0.31068 0.31508 0.32035 0.33083 0.33935 0.34451 0.35014 0.35300 0.36017 0.36534 0.36728 0.37292 0.37925 0.38117 0.38605 0.38702 0.39198 0.40287 0.40788 0.41256 0.41972 0.43096 0.43375 0.43542 0.43643 0.45083 0.46145 0.47571 0.47920 0.48230 0.49475 0.50214 0.50445 0.52059 0.53539 0.54472 0.56100 0.57057 0.58268 0.59016 0.60574 0.60917 0.61875 0.62768 0.62992 0.64691 0.67103 0.68907 0.71033 0.72122 0.72863 0.73289 0.73948 0.76394 0.76837 0.77582 0.78439 0.80516 0.81289 0.81906 0.82612 0.84054 0.84277 0.85715 0.86342 0.87449 0.87838 0.88679 0.89804 0.91066 0.91558 0.91886 0.92189 0.94568 0.95033 0.95710 0.96051 0.96307 0.99524 0.99755 1.00992 1.02506 1.03310 1.04284 1.05733 1.06421 1.06706 1.07608 1.08526 1.08918 1.09698 1.10470 1.11988 1.12130 1.12571 1.13155 1.13840 1.14644 1.15780 1.16141 1.16842 1.17670 1.21680 1.23929 1.28242 1.30127 1.32030 1.36979 1.40298 1.41665 1.47026 1.65925 1.69997 1.72275 1.73562 1.76424 1.76897 1.86456 2.19463 22.23746 22.25823 22.40851 22.49259 22.50325 22.51314 22.52227 22.52387 22.55294 22.56450 22.58992 22.60598 22.64203 22.65274 22.69539 22.69980 22.77133 22.77439 31.42896 41.47517 41.52813 41.54479 41.56172 41.56424 52.90203 52.94051 53.06776 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F F F O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.165314 -0.168491 -0.170675 -0.198386 -0.308561 -0.304027 -0.288657 -0.282205 -0.339335 0.494240 0.408016 -0.449874 0.310089 -0.528109 0.048939 0.294463 0.238183 -0.573837 -0.522223 -0.341216 -0.377464 0.174876 -0.204346 0.250394 -0.526020 -0.526019 -0.509264 0.220840 0.248366 0.261343 0.294066 0.252330 0.311416 0.266013 0.238914 0.329791 0.231292 0.261162 0.231642 0.233709 0.250136 0.228358 0.231751 0.217944 0.255750 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F F F O O O O O N C C C C C C C C C C C C C C C C C C -0.165314 -0.168491 -0.170675 -0.198386 -0.308561 -0.304027 -0.288657 -0.282205 -0.009545 0.494240 0.408016 0.019332 0.310089 -0.266766 0.048939 0.294463 0.238183 -0.279771 -0.269893 -0.029801 -0.111452 0.174876 0.034569 0.250394 0.198075 0.186184 0.196182 0.00000 3.36102130e+00 -5.82663243e-02 2.08822939e-01 3.58706213e+02 -2.35924964e+00 2.13294230e+02 8.68738737e+00 -1.32916116e+01 1.43218436e+02 -36.3587 -18.0787 -5.3761 -0.0006 -0.0005 0.0009 2.5869 7.0144 15.7537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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