Gaussian 09 GINC-KIMIK2072 CBGUSER 000262476 EM64L-G09RevD.01 7-Mar-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 176.13049999999993 0 1 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,14.1/rA:34O1NNCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s3;s4;s4;s1s2s3;s6;s6;s10;s11;s12s13;s5;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14391.inp" -scrdir="/scratch/" chk=000262476.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 000262476 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 9 4 5 9 6 9 32 5 7 8 15 16 10 11 17 18 19 20 21 22 23 12 24 25 13 26 27 14 28 29 14 30 31 33 34 1.2213 1.5095 1.4942 1.4492 1.4932 1.3994 1.0195 1.526 1.5089 1.5086 1.0931 1.0944 1.542 1.5434 1.1267 1.0985 1.0998 1.0976 1.0971 1.1004 1.0971 1.5337 1.1073 1.108 1.5323 1.1074 1.108 1.5344 1.1065 1.1068 1.5343 1.1067 1.1068 1.1072 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 6 9 2 2 5 5 7 2 2 4 4 15 3 3 3 10 10 11 4 4 4 18 18 19 4 4 4 21 21 22 1 1 2 6 6 6 12 12 24 6 6 6 13 13 26 10 10 10 14 14 28 11 11 11 14 14 30 12 12 12 13 13 33 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 32 32 7 8 7 8 8 15 16 15 16 16 10 11 17 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 3 3 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 14 30 31 30 31 31 13 33 34 33 34 34 123.0095 119.448 119.14 115.7603 119.0978 119.0549 114.712 118.6864 119.7939 114.4371 114.969 119.8594 121.1321 120.5982 111.2976 108.849 111.5564 107.0259 111.6377 109.1505 108.4899 111.3638 112.7892 111.0497 106.81 107.5708 106.9713 110.8303 111.8473 111.6077 107.5322 108.0109 106.796 123.3743 123.5316 113.0907 113.0909 109.8218 108.2047 109.9441 109.5765 105.9388 112.8071 108.596 109.6596 109.7583 110.1233 105.6351 111.5601 110.0602 109.5719 109.8757 109.8569 105.7517 111.3624 109.6583 109.9945 109.9168 110.038 105.7166 111.2913 109.7405 109.9637 109.7087 109.9806 106.0191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 9 4 4 5 5 9 9 9 32 32 32 6 6 32 32 7 7 8 8 2 2 2 5 5 5 8 8 8 2 2 2 5 5 5 7 7 7 3 3 3 11 11 11 17 17 17 3 3 3 10 10 10 17 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 5 5 9 9 9 9 6 6 6 6 6 6 9 9 9 9 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 7 8 15 16 1 3 1 3 10 11 17 10 11 17 1 2 1 2 15 16 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 14 30 31 14 30 31 14 30 31 13 33 34 13 33 34 13 33 34 12 33 34 12 33 34 12 33 34 0.249 -140.7041 133.3249 -3.5037 -92.8737 87.7815 -20.0771 160.5781 151.9793 -84.3929 34.1352 -55.492 68.1358 -173.3361 -15.4223 163.9214 -167.0324 12.3112 -148.7916 -0.564 0.1559 148.3835 -76.7889 43.289 163.3512 -145.1856 -25.1077 94.9545 64.266 -175.6561 -55.5938 -146.5885 -26.6024 92.9789 -79.5651 40.4209 160.0022 70.6307 -169.3833 -49.802 73.3099 -49.9092 -165.1124 -50.2695 -173.4886 71.3082 -170.1982 66.5827 -48.6205 -71.2194 166.8825 51.9114 50.8141 -71.0839 173.945 171.131 49.2329 -65.7382 52.9468 -69.2921 174.8239 176.0982 53.8594 -62.0246 -67.8555 169.9056 54.0217 -54.0488 -175.9296 68.2165 67.1913 -54.6894 -170.5433 -176.9214 61.1979 -54.656 -55.4153 66.2118 -177.5385 66.9297 -171.4433 -55.1936 -177.1277 -55.5007 60.749 56.0069 -65.6386 178.1203 177.7377 56.0922 -60.1489 -66.2333 172.1212 55.8801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7195 LenP2D= 23832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.92D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00329 0.00484 0.00512 0.00601 0.00651 0.00935 0.01299 0.01744 0.01824 0.01908 0.01986 0.02511 0.03523 0.03676 0.03852 0.04073 0.04227 0.04319 0.04599 0.04778 0.04818 0.04949 0.05313 0.05447 0.05545 0.05624 0.05669 0.05751 0.05788 0.05840 0.06139 0.06728 0.07926 0.08090 0.08118 0.08170 0.08193 0.08321 0.08830 0.11179 0.12070 0.12181 0.12548 0.14093 0.14313 0.15518 0.15712 0.15989 0.16003 0.16011 0.16017 0.16079 0.16126 0.17160 0.17924 0.19764 0.21210 0.22526 0.24387 0.25341 0.26261 0.27166 0.27221 0.27726 0.28285 0.28668 0.29154 0.29622 0.30638 0.31367 0.31489 0.32082 0.32763 0.32826 0.32886 0.32896 0.32914 0.32944 0.32958 0.32995 0.33035 0.33073 0.33215 0.33652 0.33737 0.33879 0.33974 0.34034 0.34296 0.34397 0.35269 0.39058 0.44465 0.45361 0.81956 RFO step: Lambda=-1.61610154D-07. 1 2 3 0.00143070 0.00000215 0.00000000 0.00000105 0.00000007 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.39932 2.90689 2.82634 2.72521 2.79497 2.60833 1.92933 2.88194 2.88202 2.87592 2.07017 2.07365 2.92709 2.93880 2.09000 2.09089 2.08662 2.08961 2.09054 2.08421 2.09062 2.92999 2.09258 2.09351 2.92188 2.09683 2.08800 2.92561 2.10018 2.09183 2.92604 2.09159 2.09661 2.09776 2.09231 2.11386 2.05881 2.13567 2.08556 2.04988 2.06078 1.99484 2.06483 2.08824 2.01944 2.00682 2.02726 2.09184 2.06186 2.01296 1.91402 1.95142 1.85573 1.93451 1.91782 1.88845 1.93796 1.94953 1.91766 1.88866 1.88111 1.88681 1.92697 1.93318 1.93628 1.89526 1.88305 1.88760 2.17112 2.16457 1.94687 1.96409 1.91578 1.88186 1.93422 1.89622 1.86831 1.95816 1.88476 1.89809 1.91018 1.94086 1.86881 1.94277 1.92698 1.91210 1.90445 1.92645 1.84887 1.94281 1.91727 1.90922 1.92314 1.91076 1.85871 1.94264 1.90114 1.92282 1.90378 1.92681 1.86472 -0.01743 -2.48312 2.38189 -0.04410 -1.59794 1.58036 -0.36779 2.81051 2.76022 -1.36993 0.68761 -0.55201 1.60103 -2.62461 -0.00897 3.09608 -2.98323 0.12182 -2.59785 0.02089 0.03512 2.65386 -1.43388 0.67612 2.76996 -2.60803 -0.49803 1.59581 1.02253 3.13253 -1.05682 -2.69360 -0.59362 1.50288 -1.53831 0.56167 2.65817 1.10737 -3.07584 -0.97934 1.23415 -0.92869 -2.95812 -0.92881 -3.09165 1.16211 -3.01519 1.10515 -0.92428 -1.20642 2.97020 0.94797 0.93499 -1.17157 3.08938 3.03890 0.93234 -1.08989 0.94787 -1.17005 3.08343 3.10045 0.98253 -1.04717 -1.13470 3.03056 1.00086 -0.96097 -3.09593 1.15292 1.13084 -1.00412 -3.03846 -3.09118 1.05704 -0.97729 -0.95771 1.14202 -3.10109 1.17330 -3.01015 -0.97007 -3.08497 -0.98523 1.05484 0.96717 -1.13101 3.10825 3.09874 1.00056 -1.04337 -1.14582 3.03918 0.99526 0.00006 0.00007 0.00003 -0.00013 -0.00005 0.00004 -0.00001 0.00004 -0.00003 -0.00006 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 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0.00008 0.00003 -0.00006 0.00005 -0.00006 0.00003 0.00001 0.00003 0.00026 -0.00015 -0.00011 -0.00004 0.00009 -0.00007 -0.00003 -0.00007 0.00013 -0.00006 0.00007 0.00011 -0.00019 0.00000 0.00008 0.00000 -0.00010 0.00009 0.00000 0.00001 0.00000 -0.00009 -0.00006 0.00006 0.00009 0.00010 -0.00009 0.00000 -0.00009 -0.00001 0.00004 0.00006 0.00000 -0.00011 -0.00005 0.00063 0.00051 0.00257 0.00236 0.00202 0.00181 -0.00344 -0.00312 -0.00350 -0.00343 -0.00311 -0.00350 0.00057 0.00079 0.00051 0.00073 0.00001 0.00022 0.00024 0.00045 -0.00085 -0.00084 -0.00088 -0.00081 -0.00080 -0.00085 -0.00104 -0.00103 -0.00107 -0.00150 -0.00146 -0.00143 -0.00159 -0.00156 -0.00152 -0.00143 -0.00139 -0.00136 0.00033 0.00033 0.00017 -0.00001 -0.00001 -0.00017 -0.00001 -0.00001 -0.00017 -0.00037 -0.00014 -0.00033 0.00012 0.00035 0.00016 0.00026 0.00049 0.00031 -0.00002 0.00005 0.00005 0.00004 0.00011 0.00011 0.00014 0.00021 0.00021 -0.00014 -0.00014 -0.00003 -0.00022 -0.00022 -0.00012 -0.00024 -0.00025 -0.00014 -0.00008 -0.00009 -0.00015 -0.00021 -0.00022 -0.00028 -0.00021 -0.00022 -0.00028 0.00015 0.00024 0.00018 0.00007 0.00015 0.00010 0.00007 0.00016 0.00010 2.39949 2.90733 2.82654 2.72512 2.79479 2.60836 1.92933 2.88197 2.88201 2.87584 2.07011 2.07363 2.92710 2.93890 2.08996 2.09084 2.08658 2.08957 2.09051 2.08419 2.09058 2.92996 2.09253 2.09350 2.92185 2.09681 2.08802 2.92563 2.10015 2.09184 2.92611 2.09158 2.09664 2.09775 2.09230 2.11321 2.05840 2.13556 2.08591 2.04964 2.06085 1.99461 2.06471 2.08836 2.01955 2.00664 2.02707 2.09177 2.06164 2.01330 1.91435 1.95150 1.85522 1.93453 1.91797 1.88835 1.93793 1.94948 1.91758 1.88872 1.88119 1.88684 1.92691 1.93324 1.93622 1.89529 1.88306 1.88763 2.17139 2.16442 1.94676 1.96405 1.91586 1.88179 1.93420 1.89615 1.86843 1.95810 1.88483 1.89821 1.90999 1.94086 1.86889 1.94277 1.92688 1.91219 1.90445 1.92646 1.84887 1.94272 1.91720 1.90927 1.92323 1.91086 1.85862 1.94264 1.90105 1.92282 1.90382 1.92686 1.86473 -0.01755 -2.48317 2.38253 -0.04359 -1.59536 1.58272 -0.36577 2.81231 2.75678 -1.37305 0.68411 -0.55544 1.59792 -2.62811 -0.00840 3.09688 -2.98272 0.12256 -2.59784 0.02111 0.03536 2.65431 -1.43473 0.67529 2.76908 -2.60884 -0.49883 1.59497 1.02148 3.13150 -1.05789 -2.69509 -0.59508 1.50145 -1.53989 0.56012 2.65665 1.10594 -3.07723 -0.98070 1.23448 -0.92835 -2.95794 -0.92882 -3.09166 1.16194 -3.01520 1.10515 -0.92444 -1.20680 2.97006 0.94764 0.93511 -1.17122 3.08954 3.03917 0.93284 -1.08959 0.94785 -1.17001 3.08348 3.10049 0.98264 -1.04706 -1.13457 3.03077 1.00107 -0.96111 -3.09607 1.15289 1.13062 -1.00435 -3.03857 -3.09142 1.05680 -0.97743 -0.95780 1.14193 -3.10124 1.17309 -3.01037 -0.97035 -3.08518 -0.98545 1.05457 0.96732 -1.13077 3.10843 3.09880 1.00071 -1.04327 -1.14575 3.03934 0.99536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000020 0.009256 0.001430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.555414e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 9 4 5 9 6 9 32 5 7 8 15 16 10 11 17 18 19 20 21 22 23 12 24 25 13 26 27 14 28 29 14 30 31 33 34 1.2697 1.5383 1.4956 1.4421 1.479 1.3803 1.021 1.5251 1.5251 1.5219 1.0955 1.0973 1.5489 1.5551 1.106 1.1064 1.1042 1.1058 1.1063 1.1029 1.1063 1.5505 1.1073 1.1078 1.5462 1.1096 1.1049 1.5482 1.1114 1.107 1.5484 1.1068 1.1095 1.1101 1.1072 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 6 6 9 2 2 5 5 7 2 2 4 4 15 3 3 3 10 10 11 4 4 4 18 18 19 4 4 4 21 21 22 1 1 2 6 6 6 12 12 24 6 6 6 13 13 26 10 10 10 14 14 28 11 11 11 14 14 30 12 12 12 13 13 33 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 32 32 7 8 7 8 8 15 16 15 16 16 10 11 17 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 3 3 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 14 30 31 30 31 31 13 33 34 33 34 34 121.1152 117.9613 122.3651 119.4936 117.4498 118.0742 114.2961 118.3061 119.6476 115.7056 114.9823 116.1535 119.8538 118.1359 115.3339 109.6654 111.8083 106.3255 110.8391 109.8829 108.2001 111.037 111.7 109.874 108.2124 107.7797 108.1063 110.4071 110.7633 110.9407 108.5904 107.8909 108.1518 124.3962 124.0205 111.5476 112.5342 109.766 107.8224 110.8227 108.6457 107.046 112.1946 107.9889 108.7527 109.4452 111.203 107.075 111.3123 110.4079 109.5552 109.1172 110.3775 105.9323 111.3151 109.8514 109.39 110.1877 109.4783 106.4963 111.305 108.9273 110.1697 109.0784 110.398 106.8408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 9 4 4 5 5 9 9 9 32 32 32 6 6 32 32 7 7 8 8 2 2 2 5 5 5 8 8 8 2 2 2 5 5 5 7 7 7 3 3 3 11 11 11 17 17 17 3 3 3 10 10 10 17 17 17 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 11 30 30 30 31 31 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 4 5 5 9 9 9 9 6 6 6 6 6 6 9 9 9 9 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 7 8 15 16 1 3 1 3 10 11 17 10 11 17 1 2 1 2 15 16 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 14 30 31 14 30 31 14 30 31 13 33 34 13 33 34 13 33 34 12 33 34 12 33 34 12 33 -0.9988 -142.2725 136.4724 -2.5268 -91.5551 90.5478 -21.0727 161.0302 158.1488 -78.4911 39.3972 -31.6277 91.7324 -150.3794 -0.5139 177.3926 -170.9265 6.98 -148.8458 1.1971 2.0122 152.0551 -82.1551 38.739 158.7072 -149.4289 -28.5348 91.4333 58.5864 179.4805 -60.5513 -154.3317 -34.0118 86.1088 -88.1385 32.1814 152.302 63.4476 -176.2325 -56.1119 70.7117 -53.2098 -169.4876 -53.2169 -177.1383 66.5838 -172.7579 63.3207 -52.9572 -69.123 170.18 54.3144 53.5709 -67.1261 177.0083 174.1162 53.4192 -62.4464 54.3088 -67.0391 176.6676 177.6427 56.2947 -59.9985 -65.0137 173.6384 57.3451 -55.0595 -177.3837 66.0575 64.7922 -57.532 -174.0908 -177.1116 60.5641 -55.9947 -54.873 65.4332 -177.6791 67.2252 -172.4687 -55.581 -176.7558 -56.4497 60.438 55.4147 -64.8023 178.0896 177.5446 57.3276 -59.7805 -65.6506 174.1324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,14.1/rA:34O1NNCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s3;s4;s4;s1s2s3;s6;s6;s10;s11;s12s13;s5;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353530 0.000000 2.310423 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13242 0.85927 0.96938 0.83322 1.26566 1.06155 1.09099 0.42687 0.20408 0.38736 1.15963 0.83045 0.85459 0.83284 0.87738 1.02174 1.06353 0.04079 0.22150 0.31978 1.15920 0.83110 0.82495 0.73192 0.96489 0.97416 1.15839 0.17258 0.14120 0.43167 1.17439 0.81404 0.75437 0.41246 0.78941 0.88356 0.88377 0.05132 -0.06277 -0.06271 1.17428 0.81425 0.74704 0.62280 0.78766 0.92166 0.94028 0.11711 0.16696 0.21428 1.17438 0.81415 0.72852 0.59913 0.78328 0.90927 0.88490 0.02067 0.11145 0.04046 1.17419 0.81428 0.72654 0.70075 0.93125 0.93917 0.86797 0.21981 0.23812 0.13342 1.17421 0.81427 0.72771 0.69710 0.92411 0.87970 0.92962 0.22560 0.14184 0.23885 1.17447 0.81424 0.79556 0.19151 0.86065 0.86677 0.77879 0.09006 0.08699 0.17634 1.17427 0.81420 0.72240 0.63583 0.91072 0.87178 0.88596 0.16540 0.09161 0.15152 1.17428 0.81421 0.72336 0.62748 0.90022 0.88427 0.88342 0.15603 0.12533 0.12510 1.17428 0.81426 0.72333 0.61310 0.89174 0.88256 0.89115 0.16698 0.13591 0.12958 1.17427 0.81427 0.72271 0.61573 0.89936 0.87641 0.89098 0.18021 0.10081 0.14089 1.17428 0.81428 0.72349 0.61320 0.88663 0.90833 0.86927 0.15167 0.16421 0.07450 0.51621 0.25425 0.50960 0.23457 0.50557 0.24535 0.51123 0.26695 0.51088 0.24503 0.51090 0.26463 0.51170 0.27129 0.50991 0.24847 0.51322 0.27280 0.51300 0.27173 0.51327 0.28768 0.51345 0.28799 0.51279 0.25487 0.51698 0.29491 0.51518 0.27472 0.51512 0.27683 0.51526 0.28710 0.49714 0.20585 0.51431 0.28837 0.51620 0.28161 0.3015 3.0410 -0.8140 3.1625 -74.6681 -92.0440 -86.3001 -3.0838 -0.1429 0.2922 9.6693 -7.7066 -1.9627 -3.0838 -0.1429 0.2922 -29.6174 13.7460 -13.1819 2.3841 -5.6031 -3.2242 -4.2961 -4.0553 -5.8894 1.3844 -3533.8491 -778.3173 -588.7800 -38.9672 78.0359 -38.8802 39.1690 89.3963 29.6973 -718.3121 -682.8460 -216.6161 6.1004 30.4721 -6.5615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,14.1/rA:34O1NNCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s3;s4;s4;s1s2s3;s6;s6;s10;s11;s12s13;s5;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400099 0.000000 2.340553 2.333875 0.000000 3.410954 1.538259 3.308201 0.000000 2.905695 1.495636 3.691235 1.525054 0.000000 2.889118 3.742564 1.479037 4.687046 4.996444 0.000000 3.594357 2.626839 3.522188 1.525098 2.618677 4.615793 0.000000 4.806975 2.570754 4.234315 1.521870 2.634016 5.669657 2.579820 0.000000 1.269667 1.442117 1.380270 2.595892 2.517785 2.505662 3.003358 3.824066 0.000000 4.338727 4.762969 2.475627 5.446812 6.091387 1.548949 5.203848 6.178286 3.761183 0.000000 3.380140 4.464809 2.512971 5.708216 5.704530 1.555145 5.901448 6.660901 3.253899 2.555696 0.000000 5.263067 5.207985 3.106007 5.986043 6.667088 2.577596 6.040541 6.412871 4.475581 1.550482 2.990171 0.000000 4.494386 4.923789 3.124597 6.212557 6.302632 2.574070 6.639952 6.867069 4.046288 2.986849 1.546191 2.556613 0.000000 5.541181 5.752287 3.714176 6.816840 7.213026 3.007654 7.068376 7.310568 4.932485 2.558451 2.555137 1.548165 1.548392 0.000000 3.749151 2.195671 4.503018 2.277974 1.095486 5.846575 3.562737 2.847931 3.373886 6.951005 6.389848 7.366915 6.826764 7.807564 0.000000 2.571985 2.210854 3.986674 2.260142 1.097330 5.085756 2.791109 3.572233 2.671600 6.294577 5.781372 7.077210 6.612401 7.588342 1.852828 0.000000 2.607586 4.012671 2.080953 4.809380 5.029635 1.105982 4.477007 5.987802 2.639715 2.188080 2.171655 3.526277 3.509902 3.980561 5.975496 4.888340 0.000000 4.047811 3.086817 3.345179 2.182119 3.500768 4.318743 1.106449 2.852959 3.279721 4.586687 5.737016 5.382033 6.380862 6.572659 4.421490 3.783018 4.277996 0.000000 2.927422 2.789923 3.372196 2.188713 2.737171 4.240791 1.104190 3.531650 2.700134 5.009838 5.488920 6.058879 6.449982 6.982387 3.799305 2.502349 3.868191 1.790851 0.000000 4.522452 3.527614 4.627752 2.166854 3.136932 5.697804 1.105772 2.849374 4.048764 6.227846 6.995980 7.069557 7.743786 8.147987 3.923200 3.225966 5.493906 1.787221 1.789101 0.000000 5.571729 3.480717 5.223367 2.171176 3.135072 6.627919 2.879224 1.106264 4.717037 7.116163 7.679594 7.423058 7.952881 8.380452 3.231115 3.934522 6.843590 3.258722 3.878854 2.706380 0.000000 5.049992 2.667053 4.502207 2.173153 2.760567 5.976694 3.522422 1.102916 4.057208 6.569396 6.750491 6.616503 6.784036 7.332888 2.597768 3.830914 6.414309 3.839848 4.350389 3.861919 1.793933 0.000000 5.204388 3.056153 4.133192 2.177955 3.519526 5.485401 2.832431 1.106307 4.087125 5.719880 6.567376 5.834338 6.656327 6.870274 3.857336 4.414125 5.902326 2.658205 3.844953 3.187226 1.788768 1.789019 0.000000 4.538698 4.713462 2.673830 5.082798 5.949840 2.187592 4.616722 5.750406 3.870186 1.107346 3.515350 2.202467 3.994233 3.524003 6.867156 6.164891 2.546065 3.846240 4.516749 5.557146 6.593790 6.297078 5.202923 0.000000 4.936152 5.721113 3.410646 6.413576 6.988827 2.162629 6.042322 7.227241 4.585923 1.107838 2.822432 2.174773 3.387685 2.826819 7.882815 7.074208 2.449267 5.432107 5.717419 7.034564 8.137124 7.647294 6.782323 1.781220 0.000000 4.086323 5.467451 3.441593 6.644886 6.641847 2.171522 6.672254 7.659182 4.165658 2.831709 1.109595 3.398293 2.182705 2.834154 7.374780 6.603734 2.434803 6.465278 6.154336 7.744730 8.651599 7.810425 7.536895 3.836725 2.646294 0.000000 2.806366 4.167088 2.711986 5.529119 5.236649 2.178106 5.852490 6.585443 2.963914 3.503396 1.104920 3.992093 2.201666 3.521828 5.848170 5.219421 2.504031 5.896430 5.359962 6.919492 7.574871 6.597924 6.675116 4.340221 3.820368 1.781018 0.000000 5.162037 4.614505 2.856840 5.327341 6.090476 2.894526 5.559805 5.556776 4.171687 2.200196 3.429757 1.111368 2.852214 2.181500 6.704534 6.646935 3.912767 4.911051 5.755856 6.563373 6.580026 5.691797 4.933023 2.529095 3.100695 4.103100 4.256106 0.000000 6.271038 6.152229 4.092879 6.777698 7.594813 3.526730 6.712106 7.090345 5.473108 2.185928 3.989247 1.106951 3.518212 2.194452 8.310572 8.020009 4.350360 5.924882 6.786867 7.680120 8.050368 7.351088 6.385000 2.537157 2.486922 4.215615 5.035334 1.770841 0.000000 5.156571 5.738958 4.119102 7.116826 7.044595 3.528414 7.619062 7.779493 4.872568 3.991139 2.185875 3.516795 1.106820 2.192126 7.481607 7.314750 4.336203 7.427783 7.380179 8.721077 8.869267 7.602886 7.631003 5.041117 4.213075 2.501945 2.545781 3.856820 4.360339 0.000000 4.299768 4.248069 2.849264 5.569950 5.642122 2.864528 6.212722 6.082874 3.651438 3.403950 2.181905 2.843418 1.109479 2.184979 6.050469 6.095122 3.870117 6.017044 6.159473 7.295944 7.183601 5.879764 5.911972 4.235238 4.074301 3.095919 2.511148 2.690049 3.856322 1.775776 0.000000 3.220464 2.423747 1.020956 3.259768 3.890454 2.171810 3.660036 3.824415 2.060750 2.640949 3.082629 2.810492 3.218022 3.572138 4.578548 4.426997 2.968500 3.327385 3.810040 4.726563 4.873744 4.019114 3.538687 2.730833 3.714700 4.055464 3.412483 2.222155 3.734391 4.257560 2.719726 0.000000 6.061383 6.600987 4.429801 7.655466 8.023722 3.406587 7.763875 8.253391 5.624990 2.835049 2.829451 2.178079 2.180243 1.110087 8.678551 8.290563 4.183341 7.247110 7.567085 8.840207 9.304699 8.339194 7.813952 3.846630 2.651766 2.656363 3.844650 3.091043 2.497199 2.502373 3.095441 4.453847 0.000000 6.396003 6.321819 4.497629 7.381882 7.802167 4.016967 7.768750 7.686976 5.689193 3.519075 3.517310 2.191982 2.195102 1.107202 8.290646 8.287554 5.037392 7.251983 7.796134 8.830444 8.767428 7.597515 7.192417 4.367960 3.835638 3.843665 4.369299 2.492201 2.540421 2.536919 2.509780 4.160308 1.780550 0.000000 1.2744601 0.3537900 0.3285865 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7201 LenP2D= 23877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.00D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -614.678024492337 -614.682609443986 -0.004584951649 -614.939690203802 -0.257080759816 -614.861026006370 0.078664197432 -615.032649032866 -0.171623026496 -615.053304134469 -0.020655101603 -615.053701056898 -0.000396922429 -615.053771449328 -0.000070392430 -615.053781798379 -0.000010349052 -615.053805144403 -0.000023346024 -615.053805539319 -0.000000394915 -615.053805592174 -0.000000052855 -615.053805680351 -0.000000088177 -615.053805704607 -0.000000024256 -615.053805705406 -0.000000000799 -615.053805705501 -0.000000000095 -615.053805705499 0.000000000002 -615.053805705 17 6.122586298104e+02 -3.322671482569e+03 1.149798012159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18611810e-01 1.19641969e+00 -3.20257843e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000561188 -0.063591009 -0.003868381 0.011135207 -0.003267416 0.000683667 0.002077193 -0.009513956 0.005450792 -0.005488260 0.000313974 0.002506797 -0.001557060 -0.000748129 0.004374399 -0.010248359 -0.007594982 -0.010869412 0.001963668 -0.005854000 -0.008065763 -0.001171825 0.005243584 0.007418886 -0.001428969 0.060640455 0.002406761 0.000314231 -0.004309486 -0.008292679 -0.001347077 -0.008461935 0.005078307 0.003295465 0.004746379 -0.004511301 0.003563259 0.000264541 0.006579555 0.004805382 0.006181081 0.002616715 -0.000185376 0.004748325 0.002395748 0.004550567 -0.000542030 -0.006687077 -0.000439575 0.012703193 0.005878066 0.003150362 0.004366122 -0.001549975 0.001221656 -0.003677284 0.001092818 -0.005041378 0.002144367 0.000038201 -0.005735434 0.000971634 -0.002036593 0.000721561 -0.002444675 0.002298671 0.002675787 0.003564198 -0.004530116 -0.001185519 -0.001534585 0.001077239 0.001889161 0.000256044 0.001358035 0.001809392 0.000524348 -0.001638889 -0.001092554 -0.000018508 -0.001866390 -0.001744819 0.001858317 0.001681760 -0.000445648 0.000492434 -0.000585787 -0.000127875 -0.000247296 0.000559180 -0.001537283 0.001718703 -0.000134840 -0.004628243 0.001876181 0.001691553 0.000227509 -0.002120389 -0.000989287 0.000566044 0.001311804 0.000439339 0.063591009 0.009612933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -615.061818036833 -615.061861502873 -0.000043466041 -615.061859748525 0.000001754348 -615.061913705496 -0.000053956971 -615.061913951644 -0.000000246148 -615.061913982363 -0.000000030720 -615.061914110634 -0.000000128271 -615.061914137003 -0.000000026369 -615.061914137575 -0.000000000572 -615.061914137668 -0.000000000093 -615.061914137658 0.000000000010 -615.061914138 11 6.119175015799e+02 -3.320608216141e+03 1.148983439729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13251 0.85920 0.97108 0.85654 1.26570 1.02253 1.09372 0.44245 0.22268 0.40798 1.15967 0.83042 0.85648 0.84403 0.87329 1.04889 1.02774 0.03743 0.25207 0.29119 1.15915 0.83115 0.82307 0.71357 0.99525 0.97719 1.14318 0.19909 0.14195 0.40609 1.17444 0.81403 0.75296 0.43462 0.77816 0.89186 0.86511 0.06427 -0.05274 -0.06226 1.17430 0.81423 0.74776 0.62957 0.78875 0.93333 0.92200 0.11387 0.19726 0.18623 1.17438 0.81415 0.73078 0.58632 0.80000 0.90428 0.87777 0.02990 0.07170 0.04604 1.17422 0.81429 0.72553 0.70881 0.92682 0.93037 0.86513 0.21889 0.22611 0.13882 1.17424 0.81429 0.72694 0.70349 0.91656 0.86903 0.93251 0.21855 0.13749 0.23915 1.17450 0.81425 0.79429 0.19837 0.85312 0.85848 0.77669 0.10053 0.08253 0.17534 1.17429 0.81421 0.72150 0.64947 0.90787 0.86913 0.88337 0.17714 0.09682 0.15098 1.17430 0.81421 0.72345 0.63563 0.88914 0.88513 0.88406 0.14055 0.14326 0.13046 1.17430 0.81427 0.72280 0.62268 0.88404 0.87937 0.88792 0.14738 0.14472 0.13361 1.17429 0.81428 0.72227 0.62641 0.89991 0.87111 0.88463 0.16880 0.09887 0.14164 1.17431 0.81428 0.72326 0.62111 0.88065 0.89763 0.87320 0.14940 0.14602 0.09750 0.51490 0.25139 0.50769 0.23040 0.51533 0.23923 0.50850 0.27735 0.50861 0.24564 0.50766 0.27032 0.50792 0.27951 0.50908 0.25334 0.50940 0.27943 0.51363 0.27480 0.51252 0.28684 0.51306 0.29562 0.51238 0.24082 0.51554 0.30299 0.51471 0.27795 0.51482 0.28193 0.51305 0.28247 0.49408 0.19784 0.51332 0.29405 0.51526 0.28328 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.274383 -0.221198 -0.389667 0.339540 -0.507292 -0.035313 -0.728998 -0.732247 0.171889 -0.444798 -0.420197 -0.411103 -0.402206 -0.377344 0.233712 0.261915 0.245439 0.214151 0.245742 0.222013 0.212567 0.237581 0.211166 0.211569 0.200646 0.191322 0.246798 0.181465 0.207337 0.203250 0.204476 0.308082 0.192630 0.201457 0.00000 1.88722239e-02 1.25853450e+00 -6.93638071e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0480 3.1989 -1.7631 3.6529 -74.7338 -92.4374 -86.6049 -2.8133 -0.2474 1.5827 9.8582 -7.8454 -2.0129 -2.8133 -0.2474 1.5827 -32.8581 8.9894 -23.2013 1.8665 -5.0416 -6.7669 -4.7167 -4.3297 -13.4462 0.0716 -3522.6231 -777.8286 -586.2885 -26.3119 64.6957 -17.5576 67.9791 73.9481 52.0390 -719.3635 -676.4869 -218.3624 16.9278 30.3378 -3.7759 0 -615.0619141 7.796E-9 4.471E-5 7.3293601,-5.8328271,-1.4965331,-2.0916219,-0.1839309,1.1767136 C01 [X(C11H20N2O1)] 0.0188722 1.2585345 -0.6936381 @ 0.000049861 -0.000064938 -0.000039509 0.000198799 -0.000006807 -0.000019112 0.000111920 0.000017403 -0.000026212 -0.000108897 0.000105867 -0.000096410 -0.000041390 -0.000113256 0.000071138 -0.000028606 0.000082673 -0.000016296 -0.000007986 -0.000020481 0.000021019 0.000025646 -0.000040376 0.000002546 -0.000220899 0.000076663 0.000095428 -0.000024255 -0.000009429 -0.000002290 0.000032841 -0.000002421 0.000001084 -0.000004125 -0.000017009 -0.000008928 0.000002011 -0.000006532 -0.000031604 -0.000011559 -0.000005166 -0.000017014 0.000037922 0.000022890 -0.000008617 0.000017273 0.000017009 -0.000015824 -0.000027375 -0.000024593 0.000020552 -0.000011509 -0.000016371 0.000022150 -0.000009425 0.000016604 0.000007121 0.000019699 -0.000003854 0.000016645 0.000020436 -0.000005723 0.000018310 -0.000003176 0.000000879 -0.000002116 -0.000013636 -0.000014172 0.000025178 0.000012592 0.000012464 0.000003131 -0.000008008 -0.000000694 0.000000850 0.000002794 0.000015753 0.000001044 0.000005258 -0.000004076 0.000001419 0.000002899 -0.000016149 -0.000012179 -0.000003113 0.000010360 -0.000005774 -0.000009274 -0.000003941 -0.000000643 0.000003074 -0.000004897 0.000009285 -0.000011834 -0.000013463 0.000022075 -0.000004625 0.000014116 -0.000016280 0.000006667 0.000001666 -0.000020169 176.13049999999993 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,14.1/rA:34O1NNCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s3;s4;s4;s1s2s3;s6;s6;s10;s11;s12s13;s5;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000262476 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,14.1/rA:34O1NNCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s3;s4;s4;s1s2s3;s6;s6;s10;s11;s12s13;s5;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11035.inp" -scrdir="/scratch/" chk=000262476-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 000262476 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000239 0.000074 0.072280 0.029653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.500665e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 944.6453909187 180 416 180 54 54 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 34 34 34 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 0 176.13049999999993 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,14.1/rA:34O1NNCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s3;s4;s4;s1s2s3;s6;s6;s10;s11;s12s13;s5;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400098 0.000000 2.340553 2.333875 0.000000 3.410953 1.538258 3.308201 0.000000 2.905695 1.495635 3.691235 1.525054 0.000000 2.889119 3.742564 1.479036 4.687046 4.996443 0.000000 3.594357 2.626839 3.522188 1.525099 2.618677 4.615794 0.000000 4.806974 2.570754 4.234315 1.521871 2.634016 5.669657 2.579821 0.000000 1.269667 1.442117 1.380270 2.595891 2.517785 2.505662 3.003358 3.824067 0.000000 4.338727 4.762969 2.475626 5.446812 6.091386 1.548949 5.203847 6.178286 3.761183 0.000000 3.380140 4.464809 2.512970 5.708215 5.704529 1.555145 5.901449 6.660902 3.253900 2.555696 0.000000 5.263067 5.207984 3.106006 5.986043 6.667087 2.577595 6.040541 6.412871 4.475580 1.550482 2.990170 0.000000 4.494387 4.923789 3.124597 6.212557 6.302632 2.574070 6.639953 6.867069 4.046288 2.986850 1.546191 2.556613 0.000000 5.541181 5.752286 3.714176 6.816840 7.213026 3.007654 7.068377 7.310568 4.932485 2.558451 2.555136 1.548165 1.548392 0.000000 3.749151 2.195672 4.503018 2.277974 1.095487 5.846575 3.562737 2.847931 3.373886 6.951005 6.389848 7.366915 6.826765 7.807564 0.000000 2.571985 2.210854 3.986673 2.260141 1.097330 5.085756 2.791109 3.572233 2.671600 6.294576 5.781372 7.077209 6.612401 7.588342 1.852828 0.000000 2.607586 4.012671 2.080953 4.809380 5.029635 1.105982 4.477007 5.987802 2.639716 2.188080 2.171656 3.526276 3.509902 3.980561 5.975497 4.888341 0.000000 4.047810 3.086816 3.345179 2.182118 3.500767 4.318743 1.106449 2.852960 3.279721 4.586687 5.737016 5.382033 6.380862 6.572659 4.421490 3.783017 4.277996 0.000000 2.927422 2.789923 3.372197 2.188713 2.737171 4.240792 1.104191 3.531651 2.700134 5.009838 5.488920 6.058879 6.449984 6.982387 3.799306 2.502349 3.868191 1.790851 0.000000 4.522452 3.527614 4.627752 2.166855 3.136931 5.697805 1.105772 2.849374 4.048765 6.227846 6.995980 7.069557 7.743787 8.147987 3.923200 3.225965 5.493907 1.787221 1.789101 0.000000 5.571729 3.480718 5.223367 2.171177 3.135072 6.627919 2.879224 1.106264 4.717037 7.116163 7.679594 7.423057 7.952881 8.380452 3.231116 3.934521 6.843591 3.258721 3.878854 2.706380 0.000000 5.049992 2.667054 4.502207 2.173153 2.760566 5.976693 3.522422 1.102916 4.057208 6.569396 6.750491 6.616503 6.784036 7.332888 2.597768 3.830914 6.414309 3.839848 4.350390 3.861919 1.793933 0.000000 5.204388 3.056154 4.133193 2.177956 3.519525 5.485401 2.832431 1.106307 4.087125 5.719879 6.567376 5.834338 6.656328 6.870274 3.857336 4.414125 5.902326 2.658205 3.844954 3.187227 1.788768 1.789019 0.000000 4.538698 4.713462 2.673831 5.082798 5.949840 2.187593 4.616722 5.750406 3.870186 1.107346 3.515350 2.202468 3.994234 3.524003 6.867157 6.164891 2.546064 3.846240 4.516749 5.557146 6.593790 6.297078 5.202923 0.000000 4.936152 5.721112 3.410646 6.413576 6.988826 2.162629 6.042323 7.227241 4.585924 1.107838 2.822433 2.174772 3.387685 2.826819 7.882816 7.074208 2.449266 5.432107 5.717420 7.034565 8.137124 7.647294 6.782323 1.781220 0.000000 4.086323 5.467450 3.441592 6.644885 6.641846 2.171522 6.672254 7.659181 4.165658 2.831709 1.109595 3.398293 2.182705 2.834154 7.374780 6.603733 2.434803 6.465278 6.154336 7.744730 8.651598 7.810425 7.536895 3.836725 2.646294 0.000000 2.806367 4.167088 2.711985 5.529119 5.236649 2.178105 5.852491 6.585443 2.963914 3.503396 1.104921 3.992093 2.201666 3.521827 5.848170 5.219422 2.504032 5.896430 5.359962 6.919492 7.574871 6.597924 6.675116 4.340221 3.820369 1.781018 0.000000 5.162037 4.614504 2.856841 5.327341 6.090476 2.894526 5.559805 5.556777 4.171687 2.200196 3.429757 1.111368 2.852215 2.181500 6.704535 6.646935 3.912767 4.911051 5.755857 6.563373 6.580026 5.691797 4.933023 2.529095 3.100694 4.103100 4.256106 0.000000 6.271037 6.152228 4.092879 6.777697 7.594812 3.526729 6.712105 7.090344 5.473107 2.185927 3.989246 1.106951 3.518212 2.194452 8.310571 8.020008 4.350359 5.924882 6.786867 7.680120 8.050367 7.351087 6.385000 2.537157 2.486922 4.215615 5.035333 1.770840 0.000000 5.156572 5.738957 4.119101 7.116826 7.044595 3.528414 7.619063 7.779493 4.872568 3.991139 2.185874 3.516795 1.106820 2.192126 7.481607 7.314750 4.336203 7.427783 7.380180 8.721077 8.869267 7.602886 7.631004 5.041117 4.213075 2.501945 2.545781 3.856820 4.360339 0.000000 4.299768 4.248069 2.849264 5.569950 5.642122 2.864527 6.212722 6.082874 3.651437 3.403949 2.181905 2.843418 1.109479 2.184979 6.050469 6.095122 3.870117 6.017044 6.159474 7.295944 7.183601 5.879764 5.911972 4.235239 4.074301 3.095919 2.511148 2.690049 3.856321 1.775777 0.000000 3.220465 2.423747 1.020956 3.259768 3.890453 2.171810 3.660036 3.824415 2.060750 2.640949 3.082629 2.810492 3.218023 3.572139 4.578548 4.426997 2.968500 3.327384 3.810041 4.726563 4.873743 4.019113 3.538686 2.730834 3.714701 4.055464 3.412484 2.222155 3.734390 4.257560 2.719726 0.000000 6.061382 6.600986 4.429801 7.655465 8.023721 3.406586 7.763874 8.253391 5.624990 2.835048 2.829450 2.178079 2.180243 1.110087 8.678551 8.290563 4.183340 7.247110 7.567085 8.840206 9.304699 8.339194 7.813952 3.846630 2.651766 2.656362 3.844650 3.091043 2.497199 2.502373 3.095441 4.453846 0.000000 6.396003 6.321819 4.497628 7.381881 7.802166 4.016966 7.768750 7.686976 5.689193 3.519075 3.517310 2.191982 2.195102 1.107202 8.290646 8.287553 5.037391 7.251983 7.796135 8.830444 8.767427 7.597514 7.192417 4.367960 3.835638 3.843665 4.369299 2.492201 2.540420 2.536920 2.509780 4.160308 1.780551 0.000000 C11H20N2O 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 0 176.13049999999993 AuxInfo=1/0/N:7,8,14,12,13,10,11,5,6,9,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,14.1/rA:34O1NNCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s3;s4;s4;s1s2s3;s6;s6;s10;s11;s12s13;s5;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s3;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2744601 0.3537900 0.3285865 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= 7750 NPrTT= 38580 LenC2= 7201 LenP2D= 23877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.00D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -614.694066395620 -614.657233006878 0.036833388742 -614.918403878479 -0.261170871600 -614.851757631331 0.066646247147 -615.022592748956 -0.170835117624 -615.060981993057 -0.038389244101 -615.061244789247 -0.000262796190 -615.061395985390 -0.000151196144 -615.061412799752 -0.000016814362 -615.061413636603 -0.000000836851 -615.061824457813 -0.000410821210 -615.061825114343 -0.000000656530 -615.061825051781 0.000000062562 -615.061825148440 -0.000000096659 -615.061825156655 -0.000000008216 -615.061825157877 -0.000000001221 -615.061825157930 -0.000000000054 -615.061825157929 0.000000000001 -615.061825158 18 6.119178985330e+02 -3.320608477829e+03 1.148983363219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 402653184 MDV= 269844708 LenX= 269844708 LenY= 269811867 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664846. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.80D-15 1.00D-09 XBig12= 1.47D+02 5.08D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.80D-15 1.00D-09 XBig12= 6.93D+01 2.58D+00. 102 vectors produced by pass 2 Test12= 6.80D-15 1.00D-09 XBig12= 1.31D-01 2.89D-02. 102 vectors produced by pass 3 Test12= 6.80D-15 1.00D-09 XBig12= 4.56D-05 4.93D-04. 49 vectors produced by pass 4 Test12= 6.80D-15 1.00D-09 XBig12= 2.36D-09 6.31D-06. 3 vectors produced by pass 5 Test12= 6.80D-15 1.00D-09 XBig12= 1.23D-13 4.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 460 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.134 0.463 128.171 -4.100 -0.018 112.152 223.970 -3.083 229.654 -10.438 -9.621 185.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1756.600S Wed Mar 7 12:58:07 2018 -18.72158 -14.01223 -14.00495 -10.00709 -9.95433 -9.93223 -9.92199 -9.89703 -9.89689 -9.89455 -9.89238 -9.89042 -9.88653 -9.88322 -0.94701 -0.87497 -0.83705 -0.74410 -0.69671 -0.66982 -0.66754 -0.63289 -0.61544 -0.54825 -0.54762 -0.52454 -0.51227 -0.49052 -0.44860 -0.42932 -0.42165 -0.41339 -0.39739 -0.39178 -0.39010 -0.37193 -0.35535 -0.35415 -0.34618 -0.33809 -0.33149 -0.33091 -0.32781 -0.32681 -0.31372 -0.30016 -0.28712 -0.27991 -0.27536 -0.26416 -0.25946 -0.21760 -0.20148 -0.18848 -0.01065 0.05572 0.06658 0.08662 0.09236 0.09895 0.10375 0.10462 0.11148 0.11480 0.11935 0.12097 0.12827 0.13004 0.13862 0.15047 0.16231 0.16938 0.17653 0.18019 0.18182 0.18467 0.18746 0.18793 0.19581 0.20314 0.20572 0.21114 0.21388 0.22017 0.22290 0.23236 0.23522 0.24567 0.26135 0.26544 0.27331 0.28376 0.29303 0.30203 0.30533 0.31227 0.32512 0.33327 0.34061 0.34631 0.35320 0.36210 0.37102 0.37967 0.38829 0.39417 0.41299 0.42364 0.43226 0.44299 0.44906 0.46081 0.47162 0.48083 0.48861 0.49705 0.50104 0.52226 0.53888 0.54830 0.57298 0.60633 0.65973 0.66544 0.68599 0.72550 0.73303 0.75524 0.80379 0.80910 0.84114 0.84903 0.86774 0.89418 0.90522 0.91952 0.94810 0.96285 0.97443 0.98193 0.99808 1.02157 1.04721 1.06720 1.07876 1.09884 1.10418 1.11125 1.11877 1.12059 1.14401 1.14912 1.17242 1.18275 1.19069 1.20962 1.21928 1.22415 1.28017 1.30171 1.32207 1.39010 1.42641 1.49337 1.53198 1.73719 22.40208 22.47155 22.48260 22.59487 22.60194 22.60704 22.63635 22.64558 22.66165 22.67062 22.68383 31.50621 31.55276 41.58137 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.274287 -0.221215 -0.389836 0.339400 -0.507174 -0.035151 -0.728962 -0.732268 0.171757 -0.444771 -0.419832 -0.410992 -0.402180 -0.377485 0.233724 0.261881 0.245491 0.214163 0.245744 0.222016 0.212591 0.237603 0.211187 0.211532 0.200591 0.191197 0.246706 0.181419 0.207305 0.203222 0.204418 0.308101 0.192637 0.201467 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 O N N C C C C C C C C C C C -0.274287 -0.221215 -0.081735 0.339400 -0.011568 0.210341 -0.047038 -0.070887 0.171757 -0.032648 0.018071 -0.022268 0.005460 0.016619 0.00000 -7.06417874e-02 1.43315202e+00 7.50540602e-02 1.58134398e+02 4.62828557e-01 1.28171375e+02 -4.10025066e+00 -1.81242834e-02 1.12152218e+02 -12.4049 -4.3142 -0.0005 -0.0002 0.0007 14.4126 23.2194 52.6121 58.9338 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7265 52.5544 58.4969 73.6135 127.0211 136.8178 180.1034 207.2449 222.1025 224.2265 265.7882 317.9225 347.7877 357.4982 372.7560 384.9083 419.3112 455.8811 467.6156 488.3892 544.6538 560.3184 635.3496 677.7407 745.2130 757.6830 775.1665 801.8786 832.0888 854.9812 861.1520 890.9014 908.9600 926.7771 949.0896 955.0644 1001.2709 1007.0850 1011.5151 1043.8315 1052.4766 1073.0029 1087.5174 1110.4811 1112.3778 1114.2889 1131.9810 1152.3779 1164.8705 1215.8461 1244.5041 1256.6675 1272.1360 1283.5704 1301.8029 1326.5331 1330.2903 1336.0437 1345.0231 1349.0641 1354.8466 1369.0453 1389.0665 1401.3324 1453.4430 1457.7587 1458.4893 1460.9427 1464.8113 1469.1310 1469.4094 1473.5562 1481.4318 1482.6724 1486.5471 1609.8483 2952.4375 2965.6255 2972.0852 2975.7637 2977.0400 2979.4396 2981.0930 3021.9304 3026.4467 3029.4816 3038.0302 3043.6763 3056.6964 3063.2470 3068.2308 3071.0144 3084.4064 3096.5848 3173.8971 3556.0496 3.3765 4.8518 3.5196 3.4365 3.6042 2.9961 1.1232 2.2347 2.4627 1.3080 2.1712 3.3444 2.1116 2.2186 2.3628 2.1683 2.7502 2.5771 3.1515 2.1488 1.8912 1.7931 2.4222 5.0436 4.5127 6.6879 1.5140 3.5077 1.7066 2.8396 2.3563 2.7744 1.3458 1.4528 1.2965 2.1594 1.9270 1.3565 2.5085 1.4797 1.6628 1.6175 1.7027 1.5427 1.1389 1.4490 2.0025 1.7897 2.4247 2.0586 1.3561 1.2857 1.3159 3.2075 1.7069 1.4664 1.3876 1.4425 2.2177 1.7161 1.5050 1.3869 1.2953 1.2381 1.3548 1.1863 1.0594 1.0911 1.0751 1.1018 1.1436 1.0915 1.0742 1.1230 1.1846 8.4462 1.0672 1.0619 1.0639 1.0362 1.0641 1.0368 1.0616 1.0867 1.0937 1.0964 1.1011 1.1018 1.0989 1.0989 1.0975 1.0550 1.1000 1.0993 1.1170 1.0767 0.0009 0.0079 0.0071 0.0110 0.0343 0.0330 0.0215 0.0566 0.0716 0.0387 0.0904 0.1992 0.1505 0.1671 0.1934 0.1893 0.2849 0.3156 0.4060 0.3020 0.3305 0.3317 0.5761 1.3649 1.4766 2.2621 0.5360 1.3289 0.6962 1.2230 1.0295 1.2974 0.6551 0.7352 0.6881 1.1605 1.1382 0.8106 1.5122 0.9499 1.0852 1.0972 1.1864 1.1209 0.8303 1.0600 1.5118 1.4003 1.9385 1.7930 1.2375 1.1963 1.2547 3.1135 1.7043 1.5203 1.4468 1.5171 2.3639 1.8401 1.6276 1.5316 1.4725 1.4325 1.6862 1.4853 1.3277 1.3721 1.3591 1.4011 1.4548 1.3964 1.3891 1.4546 1.5423 12.8968 5.4812 5.5027 5.5369 5.4063 5.5566 5.4224 5.5587 5.8469 5.9023 5.9284 5.9876 6.0139 6.0495 6.0752 6.0874 5.8625 6.1657 6.2106 6.6296 8.0217 0.6621 5.1243 1.7612 3.1509 3.4820 1.4094 0.1956 1.8219 3.7475 0.8421 0.1629 12.6759 0.7685 5.0443 0.9953 1.8999 1.2411 3.8090 4.4569 1.1628 51.3664 32.6556 5.1438 4.8849 1.3953 8.1072 2.2836 15.8127 3.3793 15.3562 7.0839 20.9095 3.3462 7.7614 1.9113 25.3616 15.2956 2.2614 1.9093 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