Gaussian 09 GINC-KIMIK2123 CBGUSER 000080724 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.20269999999988 0 1 AuxInfo=1/0/N:20,19,18,16,17,15,14,12,13,11,10,8,9,7,4,5,3,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s5;s2s7;s4;s3;s9s10;s4;s5;s7;s9;s12;s13;s14s17;s15s16;s1;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25357.inp" -scrdir="/scratch/" chk=000080724.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080724 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R36 R37 1 1 2 2 2 3 3 4 4 5 5 5 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 6 20 3 4 8 6 10 9 12 6 7 13 8 14 21 11 15 11 22 23 16 24 17 25 18 26 19 27 19 28 18 29 30 31 32 33 34 1.3727 1.4215 1.4165 1.4409 1.4185 1.4058 1.3975 1.4194 1.4177 1.4013 1.4064 1.4056 1.4081 1.4056 1.0887 1.3966 1.4054 1.3908 1.0875 1.0885 1.3977 1.0869 1.3947 1.0873 1.3952 1.0882 1.3913 1.0886 1.3859 1.0862 1.3908 1.086 1.086 1.0857 1.0944 1.0937 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 3 3 4 2 2 6 2 2 9 6 6 7 1 1 3 5 5 8 2 2 7 4 4 11 3 3 11 9 9 10 4 4 16 5 5 17 7 7 18 9 9 19 12 12 19 13 13 18 14 14 17 15 15 16 1 1 1 32 32 33 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 4 8 8 6 10 10 9 12 12 7 13 13 3 5 5 8 14 14 7 21 21 11 15 15 11 22 22 10 23 23 16 24 24 17 25 25 18 26 26 19 27 27 19 28 28 18 29 29 17 30 30 16 31 31 32 33 34 33 34 34 116.6504 119.1845 116.6373 124.1782 120.6566 119.9388 119.4046 119.2189 124.2024 116.5787 118.9135 121.6369 119.4496 119.5354 118.7595 121.7051 119.1547 119.1822 121.6631 122.9328 119.8294 117.2378 119.9142 120.6481 119.4377 120.934 121.9571 117.1053 120.8096 120.7053 118.4849 122.2114 121.1498 116.6388 120.6967 121.6051 117.6954 120.8073 120.4856 118.7071 121.0214 120.5443 118.4344 119.9899 119.9069 120.1032 119.9255 120.019 120.0554 119.9386 119.9875 120.0739 119.5506 120.1765 120.2729 111.2629 108.1872 111.0734 108.3526 109.5295 108.3404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 6 6 6 4 4 8 8 3 3 8 8 3 3 4 4 2 2 10 10 2 2 6 6 2 2 12 12 2 2 9 9 7 7 13 13 6 6 13 13 6 6 7 7 5 5 14 14 5 5 8 8 4 4 15 15 4 4 11 11 3 3 22 22 4 4 24 24 5 5 25 25 7 7 26 26 9 9 27 27 12 12 28 28 13 13 29 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 20 20 20 3 3 3 3 4 4 4 4 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 12 12 12 12 6 6 6 6 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 18 3 5 32 33 34 6 10 6 10 9 12 9 12 7 21 7 21 1 5 1 5 11 22 11 22 11 15 11 15 16 24 16 24 1 3 1 3 8 14 8 14 17 25 17 25 2 21 2 21 18 26 18 26 10 23 10 23 19 27 19 27 9 23 9 23 19 28 19 28 18 29 18 29 17 30 17 30 16 31 16 31 15 31 15 31 14 30 14 30 90.0297 -90.0041 -59.4798 -178.3925 62.8213 179.997 0.0085 -0.0075 -179.9961 -0.0034 179.993 -179.9985 -0.0021 -0.001 179.9981 179.9942 -0.0068 179.9799 0.0146 -0.0315 -179.9968 -0.0072 -179.295 -179.9959 0.7164 -0.003 179.9979 -179.9996 0.0012 -179.9975 -0.0016 -0.001 179.9949 -179.9781 -0.0125 0.0261 179.9916 0.0038 -179.9982 179.9998 -0.0022 179.9977 -0.6251 0.0019 179.379 0.0029 -179.9962 -179.9951 0.0058 0.0016 -179.9845 179.9995 0.0134 0.0044 179.8537 -179.9964 -0.1471 -0.0014 -179.9954 179.9994 0.0055 0.0007 -179.8519 179.3218 -0.5307 0.001 -179.9988 -179.9951 0.005 -0.0008 179.8594 -179.4017 0.4585 -0.0005 -179.9634 179.9858 0.0229 0.0013 179.9967 179.9954 -0.0092 -0.0011 -179.9965 179.9987 0.0033 0.0001 179.963 -179.86 0.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 204 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= 11026 NPrTT= 57078 LenC2= 9890 LenP2D= 32625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.28D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01064 0.01737 0.01778 0.01820 0.01908 0.01937 0.01958 0.01976 0.01994 0.02001 0.02004 0.02013 0.02032 0.02041 0.02061 0.02084 0.02088 0.02099 0.02108 0.02143 0.02149 0.02170 0.02177 0.02183 0.02189 0.02191 0.02203 0.02234 0.02243 0.10130 0.10678 0.12205 0.14357 0.15993 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16019 0.16179 0.16277 0.19953 0.21998 0.22016 0.22426 0.22550 0.22818 0.23769 0.24371 0.24569 0.24781 0.24936 0.25028 0.25129 0.25958 0.33848 0.34313 0.34427 0.34973 0.34998 0.35006 0.35015 0.35098 0.35126 0.35161 0.35260 0.35279 0.35303 0.35384 0.35689 0.37324 0.38214 0.39233 0.40540 0.41203 0.41586 0.42511 0.42728 0.43375 0.44057 0.44599 0.44942 0.45082 0.45208 0.45543 0.45762 0.45775 0.46039 0.46753 0.47367 0.48672 0.52957 RFO step: Lambda=-2.22724817D-07. 1 2 3 0.00089941 0.00000124 0.00000000 0.00000100 0.00000008 0.00000008 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 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 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 2.68366 2.79331 2.75279 2.78464 2.66452 2.67850 2.73837 2.72292 2.69607 2.69263 2.74538 2.71600 2.68686 2.71893 2.06866 2.74152 2.69689 2.60372 2.06730 2.07209 2.65299 2.06786 2.63341 2.06819 2.63298 2.07218 2.64865 2.07228 2.68746 2.07025 2.71441 2.07024 2.07020 2.06988 2.09245 2.08028 2.09225 1.98993 2.07126 2.06895 2.14296 2.08485 2.09202 2.10630 2.08239 2.14221 2.05859 2.06019 2.13924 2.08374 2.07924 2.07210 2.13120 2.08934 2.06819 2.12565 2.13115 2.10143 2.05059 2.09137 2.09113 2.10066 2.11075 2.05535 2.11669 2.11834 2.06225 2.10253 2.12031 2.09464 2.06823 2.10253 2.06601 2.11430 2.11064 2.07130 2.10124 2.11224 2.07208 2.09886 2.09940 2.09125 2.09253 2.10153 2.09711 2.08450 2.09960 2.09845 2.08510 2.08469 2.10217 2.09632 1.93500 1.84505 1.93553 1.92017 1.90750 1.91998 1.59817 -1.58125 -1.06262 3.14018 1.05974 3.12535 -0.02150 -0.01250 3.12384 0.00735 -3.13421 -3.13815 0.00348 -0.01330 3.13378 3.13220 -0.00391 3.14071 0.03828 0.00441 -3.09802 0.01915 -3.09270 -3.12777 0.04357 0.00943 -3.14012 -3.13220 0.00143 3.13939 -0.00137 -0.00216 3.14026 -3.13958 -0.03700 -0.00431 3.09827 0.01060 -3.13076 -3.12487 0.01696 3.13252 -0.03734 -0.01548 3.09784 0.01423 -3.13269 -3.12760 0.00866 -0.00572 3.14083 3.13612 -0.00052 -0.01250 3.11769 3.13709 -0.01590 0.00012 -3.14042 3.13371 -0.00682 -0.00193 -3.13186 3.10887 -0.02106 0.00132 -3.14049 -3.14109 0.00028 0.00248 3.13378 -3.11005 0.02125 -0.00729 -3.14005 3.12927 -0.00349 -0.00101 -3.14140 3.13951 -0.00088 0.00030 3.14070 -3.14107 -0.00068 0.00909 -3.14127 -3.12229 0.01054 -0.00001 0.00009 0.00009 -0.00001 0.00001 0.00005 -0.00004 0.00012 0.00000 0.00005 0.00011 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00003 0.00006 0.00000 0.00001 0.00003 0.00002 0.00006 0.00000 0.00005 0.00001 0.00004 0.00001 0.00005 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00001 0.00006 -0.00006 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00005 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00014 -0.00008 -0.00026 0.00007 0.00016 -0.00021 0.00006 -0.00001 -0.00001 -0.00010 -0.00006 0.00003 -0.00012 0.00000 -0.00021 0.00002 0.00022 -0.00003 -0.00003 0.00004 0.00001 0.00013 -0.00003 0.00013 -0.00004 0.00006 -0.00002 -0.00005 0.00000 -0.00015 0.00000 0.00001 0.00001 -0.00004 0.00005 -0.00006 -0.00015 0.00011 -0.00007 -0.00004 0.00005 -0.00001 -0.00004 -0.00004 0.00006 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00006 -0.00005 0.00000 0.00011 -0.00011 0.00004 -0.00013 0.00009 0.00000 0.00001 -0.00001 -0.00004 0.00049 -0.00045 -0.00001 0.00032 -0.00030 0.00001 0.00009 -0.00010 -0.00005 0.00040 -0.00035 -0.00008 0.00028 -0.00020 -0.00003 0.00021 -0.00018 0.00001 -0.00009 0.00008 0.00003 -0.00010 0.00007 0.00001 -0.00010 0.00010 0.00002 -0.00008 0.00005 -0.00008 0.00003 -0.00002 -0.00009 0.00023 -0.00008 0.00030 0.00052 -0.00119 -0.00105 -0.00096 0.00015 0.00024 0.00002 0.00011 -0.00007 -0.00016 0.00007 -0.00002 0.00018 0.00012 0.00004 -0.00002 0.00005 -0.00018 -0.00004 -0.00027 -0.00021 -0.00027 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-0.00344 -0.00343 0.00024 0.00032 0.00043 0.00051 -0.00015 -0.00001 -0.00035 -0.00021 -0.00041 -0.00012 -0.00021 0.00007 -0.00024 -0.00024 -0.00032 -0.00032 -0.00024 -0.00052 -0.00016 -0.00044 -0.00010 0.00000 -0.00023 -0.00013 -0.00002 0.00002 0.00011 0.00015 0.00003 0.00002 -0.00007 -0.00008 0.00002 -0.00002 0.00011 0.00007 -0.00002 0.00011 -0.00012 0.00002 0.00019 -0.00009 0.00023 -0.00005 0.00005 -0.00013 0.00002 -0.00016 0.00019 0.00044 0.00009 0.00034 0.00004 0.00005 0.00014 0.00015 -0.00002 -0.00028 0.00028 0.00003 -0.00001 -0.00002 -0.00004 -0.00005 0.00004 0.00021 -0.00011 0.00006 -0.00013 -0.00004 0.00005 0.00014 0.00006 -0.00003 0.00006 -0.00003 -0.00008 0.00001 -0.00007 0.00002 0.00009 -0.00001 -0.00008 -0.00018 2.68380 2.79379 2.75292 2.78449 2.66460 2.67863 2.73813 2.72319 2.69606 2.69269 2.74553 2.71597 2.68690 2.71887 2.06867 2.74134 2.69696 2.60394 2.06729 2.07209 2.65305 2.06789 2.63358 2.06818 2.63314 2.07217 2.64873 2.07228 2.68748 2.07027 2.71431 2.07027 2.07023 2.06991 2.09243 2.08032 2.09220 1.98968 2.07137 2.06891 2.14290 2.08487 2.09198 2.10632 2.08233 2.14231 2.05855 2.06020 2.13932 2.08365 2.07904 2.07231 2.13119 2.08933 2.06830 2.12556 2.13120 2.10134 2.05063 2.09130 2.09108 2.10078 2.11074 2.05591 2.11615 2.11843 2.06259 2.10210 2.12036 2.09470 2.06812 2.10251 2.06645 2.11387 2.11059 2.07156 2.10102 2.11227 2.07218 2.09873 2.09941 2.09111 2.09266 2.10160 2.09687 2.08468 2.09958 2.09826 2.08532 2.08469 2.10207 2.09643 1.93478 1.84501 1.93553 1.92018 1.90774 1.92000 1.59965 -1.57978 -1.06620 3.13674 1.05631 3.12559 -0.02118 -0.01207 3.12434 0.00720 -3.13422 -3.13850 0.00327 -0.01371 3.13365 3.13198 -0.00384 3.14046 0.03804 0.00409 -3.09833 0.01891 -3.09322 -3.12793 0.04313 0.00933 -3.14012 -3.13243 0.00130 3.13937 -0.00135 -0.00205 3.14041 -3.13955 -0.03698 -0.00438 3.09819 0.01061 -3.13078 -3.12477 0.01703 3.13250 -0.03723 -0.01560 3.09786 0.01443 -3.13278 -3.12738 0.00860 -0.00567 3.14070 3.13613 -0.00069 -0.01231 3.11813 3.13718 -0.01556 0.00017 -3.14037 3.13386 -0.00668 -0.00195 -3.13214 3.10915 -0.02103 0.00131 -3.14051 -3.14113 0.00023 0.00253 3.13400 -3.11016 0.02131 -0.00742 -3.14009 3.12932 -0.00335 -0.00095 -3.14143 3.13958 -0.00091 0.00022 3.14071 -3.14115 -0.00065 0.00917 -3.14128 -3.12237 0.01036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000024 0.007683 0.000900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.954658e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 4 4 5 5 5 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 6 20 3 4 8 6 10 9 12 6 7 13 8 14 21 11 15 11 22 23 16 24 17 25 18 26 19 27 19 28 18 29 30 31 32 33 34 1.4201 1.4782 1.4567 1.4736 1.41 1.4174 1.4491 1.4409 1.4267 1.4249 1.4528 1.4372 1.4218 1.4388 1.0947 1.4507 1.4271 1.3778 1.094 1.0965 1.4039 1.0943 1.3935 1.0944 1.3933 1.0966 1.4016 1.0966 1.4221 1.0955 1.4364 1.0955 1.0955 1.0953 1.1073 1.1008 1.1072 -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 = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 6 3 3 4 2 2 6 2 2 9 6 6 7 1 1 3 5 5 8 2 2 7 4 4 11 3 3 11 9 9 10 4 4 16 5 5 17 7 7 18 9 9 19 12 12 19 13 13 18 14 14 17 15 15 16 1 1 1 32 32 33 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 4 8 8 6 10 10 9 12 12 7 13 13 3 5 5 8 14 14 7 21 21 11 15 15 11 22 22 10 23 23 16 24 24 17 25 25 18 26 26 19 27 27 19 28 28 18 29 29 17 30 30 16 31 31 32 33 34 33 34 34 114.0147 118.6745 118.5424 122.7828 119.453 119.8639 120.6824 119.312 122.7397 117.9483 118.0404 122.5693 119.3893 119.1316 118.7224 122.1089 119.7104 118.4987 121.7909 122.1058 120.4033 117.4902 119.8266 119.8129 120.3589 120.9372 117.763 121.2773 121.3722 118.1583 120.4663 121.485 120.0141 118.5009 120.4658 118.3737 121.1402 120.9306 118.6769 120.3919 121.0226 118.7216 120.2557 120.287 119.8198 119.8932 120.4088 120.1557 119.4329 120.2984 120.2321 119.4675 119.444 120.4457 120.1103 110.8674 105.7138 110.8976 110.0179 109.2918 110.007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 6 6 6 4 4 8 8 3 3 8 8 3 3 4 4 2 2 10 10 2 2 6 6 2 2 12 12 2 2 9 9 7 7 13 13 6 6 13 13 6 6 7 7 5 5 14 14 5 5 8 8 4 4 15 15 4 4 11 11 3 3 22 22 4 4 24 24 5 5 25 25 7 7 26 26 9 9 27 27 12 12 28 28 13 13 29 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 20 20 20 3 3 3 3 4 4 4 4 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 12 12 12 12 6 6 6 6 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 11 11 11 11 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 3 5 32 33 34 6 10 6 10 9 12 9 12 7 21 7 21 1 5 1 5 11 22 11 22 11 15 11 15 16 24 16 24 1 3 1 3 8 14 8 14 17 25 17 25 2 21 2 21 18 26 18 26 10 23 10 23 19 27 19 27 9 23 9 23 19 28 19 28 18 29 18 29 17 30 17 30 16 31 16 31 15 31 15 31 14 30 14 91.5686 -90.5989 -60.8836 179.9191 60.7187 179.0692 -1.2318 -0.7164 178.9826 0.421 -179.5767 -179.803 0.1993 -0.7622 179.5522 179.4616 -0.2241 179.9492 2.1933 0.2527 -177.5032 1.0969 -177.1989 -179.2078 2.4964 0.5402 -179.9157 -179.4619 0.0821 179.8739 -0.0786 -0.1238 179.9237 -179.8845 -2.1197 -0.2471 177.5177 0.6072 -179.3792 -179.0421 0.9715 179.4801 -2.1396 -0.8871 177.4932 0.8156 -179.49 -179.1985 0.4959 -0.3276 179.9562 179.6864 -0.0299 -0.7164 178.6302 179.7421 -0.9113 0.007 -179.9326 179.5486 -0.391 -0.1106 -179.4423 178.125 -1.2067 0.0755 -179.9369 -179.9713 0.0163 0.1424 179.5526 -178.1926 1.2176 -0.4175 -179.9114 179.2938 -0.2001 -0.0578 -179.9891 179.8808 -0.0504 0.0173 179.9488 -179.9702 -0.0387 0.5207 -179.9816 -178.8938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.20269999999988 AuxInfo=1/0/N:20,19,18,16,17,15,14,12,13,11,10,8,9,7,4,5,3,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s5;s2s7;s4;s3;s9s10;s4;s5;s7;s9;s12;s13;s14s17;s15s16;s1;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.699831 0.000000 2.400682 1.416520 0.000000 4.864840 1.440923 2.464418 0.000000 2.387218 2.864653 2.451632 4.304991 0.000000 1.372701 2.452275 1.405827 3.759059 1.401269 0.000000 3.666583 2.483222 2.820314 3.820462 1.406440 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1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13215 0.85960 0.92923 0.89146 1.32992 1.05649 1.10280 0.43738 0.21766 0.31661 1.17427 0.81364 0.75016 0.44964 0.92700 0.92688 0.78324 -0.13080 -0.21797 0.20944 1.17422 0.81367 0.75336 0.41370 0.93455 0.93760 0.79860 -0.08604 -0.20631 0.21848 1.17427 0.81370 0.75152 0.44404 0.92189 0.92864 0.78527 -0.10822 -0.07902 0.21068 1.17422 0.81366 0.75481 0.41740 0.93982 0.93372 0.79775 -0.06401 -0.18640 0.21525 1.17430 0.81366 0.76394 0.31601 0.94612 0.80144 0.82743 0.13789 0.01239 0.20188 1.17426 0.81369 0.75665 0.39307 0.94221 0.93140 0.78182 -0.16657 -0.35699 0.19402 1.17429 0.81383 0.74231 0.61573 0.92149 0.93877 0.77582 0.28998 0.25877 0.25097 1.17426 0.81373 0.75928 0.38696 0.93937 0.93613 0.77889 -0.17415 -0.26314 0.19675 1.17431 0.81393 0.74834 0.56026 0.93619 0.94866 0.75789 0.09158 0.18318 0.24162 1.17432 0.81391 0.74873 0.57149 0.94372 0.93389 0.76080 0.20980 0.11085 0.25102 1.17434 0.81397 0.75090 0.54154 0.93306 0.93457 0.76138 0.06274 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-3.4256 12.1826 5.6121 -6.0094 -0.1814 4.8160 4.2323 -2.0845 -4.1230 14.0559 11.7593 -5065.5462 -1773.0150 -194.6097 -35.2116 11.6944 -0.7854 -11.8453 7.9182 5.8647 -1136.0007 -1100.7331 -390.2393 1.5148 -27.4026 4.4342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.20269999999988 AuxInfo=1/0/N:20,19,18,16,17,15,14,12,13,11,10,8,9,7,4,5,3,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s5;s2s7;s4;s3;s9s10;s4;s5;s7;s9;s12;s13;s14s17;s15s16;s1;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.778299 0.000000 2.446556 1.456712 0.000000 4.966999 1.473568 2.520595 0.000000 2.447837 2.892090 2.487224 4.365054 0.000000 1.420131 2.482249 1.417404 3.816991 1.424876 0.000000 3.764938 2.478049 2.862751 3.840836 1.452791 2.467207 0.000000 4.247526 1.410004 2.464332 2.531702 2.485901 2.827421 1.421827 0.000000 5.134507 2.515267 2.878060 1.440906 5.199183 4.295389 4.992656 3.823687 0.000000 2.848195 2.514768 1.449083 2.885695 3.808894 2.490990 4.311616 3.789436 2.466640 0.000000 4.225935 2.884027 2.459908 2.502061 4.946520 3.749921 5.155173 4.292756 1.450749 1.377831 0.000000 6.276924 2.545751 3.848230 1.426697 5.297836 5.025718 4.430435 3.008652 2.457360 4.310763 3.789447 0.000000 2.881247 4.328732 3.811594 5.801898 1.437244 2.510136 2.495120 3.792262 6.606335 4.999821 6.238422 6.701865 0.000000 4.932750 3.797813 4.301323 5.030964 2.485043 3.775161 1.438796 2.499436 6.294823 5.750109 6.568662 5.335335 2.844718 0.000000 6.523142 3.822801 4.305059 2.481461 6.600425 5.722310 6.283295 5.011630 1.427135 3.761106 2.496843 2.819177 8.017396 7.510823 0.000000 7.434784 3.831507 4.989185 2.469529 6.661372 6.270384 5.833886 4.412210 2.836246 5.144660 4.286952 1.403900 8.078046 6.716680 2.438580 0.000000 4.274455 5.157073 4.944333 6.604824 2.457361 3.773882 2.857543 4.279202 7.590740 6.241253 7.403417 7.287433 1.393541 2.454374 8.962259 8.690479 0.000000 5.135301 4.942165 5.143990 6.278270 2.849318 4.273533 2.464198 3.769738 7.456650 6.560162 7.547035 6.694100 2.455927 1.393312 8.738616 8.084939 1.436402 0.000000 7.546184 4.339525 5.179721 2.866284 7.229250 6.569901 6.641366 5.255519 2.462317 4.928234 3.785090 2.450973 8.666217 7.698826 1.401605 1.422142 9.451675 9.019626 0.000000 1.478157 4.565855 3.286472 5.667773 3.277892 2.431117 4.547713 5.038379 5.739934 3.486876 4.769709 6.967520 3.503331 5.628633 7.068989 8.076082 4.806818 5.735544 8.125537 0.000000 5.341789 2.179161 3.467145 2.777562 3.463116 3.921673 2.157971 1.094687 4.205265 4.687918 4.965847 2.692664 4.651012 2.696920 5.176398 4.042270 4.891768 4.084820 5.122584 6.097250 0.000000 2.462431 3.489958 2.184827 3.978989 4.115485 2.694070 4.918713 4.646212 3.466856 1.093966 2.158773 5.404209 5.079319 6.330977 4.653466 6.213196 6.418801 6.958639 5.904305 2.986188 5.620661 0.000000 4.873138 3.980257 3.458774 3.481649 5.921507 4.640937 6.225994 5.389095 2.192797 2.152387 1.096500 4.648251 7.149614 7.647662 2.702544 4.897180 8.370400 8.590574 4.100621 5.298378 6.045930 2.501855 0.000000 6.545407 2.786340 4.228247 2.189688 5.162509 5.190814 4.055661 2.695067 3.456777 4.981406 4.684870 1.094267 6.486738 4.706371 3.913129 2.152779 6.872113 6.096928 3.432445 7.258937 2.013870 6.058355 5.620353 0.000000 2.524852 4.959238 4.147079 6.405524 2.181396 2.735039 3.477871 4.663023 7.022032 5.104398 6.435255 7.442736 1.094439 3.938710 8.448953 8.781552 2.171903 3.456802 9.234188 3.023046 5.602585 4.946161 7.236955 7.343189 0.000000 5.901411 4.131796 4.934008 5.138010 3.475364 4.651032 2.187864 2.725213 6.509980 6.362418 7.005834 5.141274 3.941249 1.096550 7.594794 6.453997 3.452864 2.165558 7.580891 6.595323 2.460449 7.063534 8.101144 4.333422 5.035148 0.000000 6.922292 4.691308 4.917646 3.467559 7.332225 6.310881 7.169302 5.966038 2.177934 4.077100 2.702971 3.915731 8.714741 8.454472 1.096605 3.437560 9.748993 9.633327 2.171615 7.393102 6.216766 4.785080 2.444173 5.009728 9.039811 8.605433 0.000000 8.410258 4.711835 5.966722 3.457317 7.440029 7.187916 6.467870 5.062345 3.931773 6.216268 5.382478 2.168121 8.824818 7.176937 3.430848 1.095529 9.311770 8.567744 2.185322 9.054214 4.484172 7.292029 5.975031 2.470857 9.598524 6.756327 4.343701 0.000000 4.930657 6.229845 5.924404 7.685461 3.452765 4.668154 3.952877 5.374555 8.635626 7.157356 8.372721 8.382740 2.162399 3.438419 10.020071 9.785764 1.095525 2.193168 10.538027 5.344589 5.967457 7.226541 9.304056 7.957245 2.509953 4.347950 10.781139 10.402339 0.000000 6.203609 5.917067 6.214652 7.190471 3.944713 5.369022 3.458561 4.659296 8.428615 7.640067 8.594096 7.466720 3.439874 2.162988 9.668119 8.830814 2.193527 1.095502 9.853055 6.757902 4.788915 8.053565 9.648797 6.761926 4.353944 2.499662 10.597538 9.215627 2.513679 0.000000 8.582429 5.434855 6.246114 3.961596 8.324339 7.645332 7.723222 6.328324 3.456130 5.896189 4.667685 3.441712 9.761284 8.749505 2.172581 2.187497 10.541664 10.083872 1.095332 9.130604 6.134067 6.820965 4.795903 4.330953 10.321530 8.580920 2.509169 2.517628 11.629289 10.895640 0.000000 2.139399 4.346420 3.119380 5.236525 3.761656 2.729868 4.815482 5.023418 5.150682 3.050546 4.163796 6.541217 4.288538 6.003247 6.394300 7.538909 5.564285 6.313321 7.480165 1.107274 6.034571 2.618150 4.618983 6.941059 3.993142 6.868990 6.655945 8.534303 6.204377 7.349990 8.440800 0.000000 2.068379 5.541077 4.181418 6.595762 4.173204 3.331288 5.524207 6.060231 6.530320 4.152761 5.411546 7.939030 4.175011 6.560599 7.818010 9.005458 5.460258 6.537503 8.956943 1.100837 7.134682 3.407478 5.777559 8.277859 3.449751 7.566160 8.030557 10.012000 5.840063 7.529780 9.932964 1.808981 0.000000 2.139696 4.835101 3.767479 6.048895 3.103137 2.729044 4.327231 5.025806 6.332280 4.277212 5.539068 7.234922 3.053014 5.199487 7.681815 8.420416 4.191056 5.147139 8.622686 1.107169 6.027405 3.959512 6.171392 7.380471 2.627317 6.181356 8.107572 9.332001 4.651923 6.101153 9.651910 1.806082 1.808774 0.000000 0.6727275 0.2341803 0.1765443 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= 222 222 222 222 222 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 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= 11026 NPrTT= 57078 LenC2= 9858 LenP2D= 32410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.35D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -806.303592656662 -806.396634886801 -0.093042230139 -806.512315887879 -0.115681001078 -806.496302913000 0.016012974879 -806.557203426752 -0.060900513752 -806.560127515921 -0.002924089169 -806.560304797908 -0.000177281987 -806.560456341986 -0.000151544078 -806.560458570195 -0.000002228209 -806.560581787438 -0.000123217243 -806.560581989096 -0.000000201659 -806.560582086102 -0.000000097005 -806.560582269101 -0.000000182999 -806.560582284063 -0.000000014962 -806.560582285106 -0.000000001043 -806.560582285199 -0.000000000093 -806.560582285219 -0.000000000020 -806.560582285239 -0.000000000019 -806.560582285 18 8.037800243786e+02 -4.680843117307e+03 1.667932492930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 4160749568 MDV= 3819797136 LenX= 3819797136 LenY= 3819744711 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.14942806e-03 -3.80846729e-02 6.30901756e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004913241 -0.015503457 -0.027966915 -0.018638199 0.029193832 0.001478924 -0.020408538 -0.005220742 -0.001523093 0.009448424 0.014993877 0.001322641 -0.007132073 -0.019230407 -0.002581909 0.008500364 0.010834032 0.004238031 0.021171651 0.013759280 0.001013350 0.019767039 0.002570094 0.000685950 0.013332993 0.009917363 0.001245704 0.039711650 -0.029859394 -0.001357324 -0.031478008 -0.033155733 -0.002982968 -0.003870858 0.008755003 0.000579197 -0.029139284 -0.000956489 -0.000109304 -0.018218737 0.018069206 0.001182043 0.015681648 0.001647223 0.000409995 -0.012827682 0.017640573 0.001259753 -0.006943866 -0.027557198 -0.002145005 0.013735562 0.027383830 0.002669559 0.016723692 -0.015610261 -0.001001999 -0.004869930 -0.012694227 0.015756643 0.002178389 0.004331731 0.000513656 -0.007075285 -0.001425459 -0.001400026 0.005165930 -0.002406659 -0.000269603 -0.006013812 0.003131238 0.000147267 0.003076068 -0.006146164 -0.001645332 0.004411153 0.004122946 0.000261438 -0.000061799 -0.006347772 -0.000537448 0.001680799 0.006068313 0.000553735 -0.006197686 -0.001659848 -0.000373260 -0.003519591 0.005505731 0.000361509 0.006814496 0.000163299 0.000106831 0.007005745 -0.000219138 0.006829446 -0.001649701 -0.004403723 -0.003795279 -0.005447314 0.004309099 0.007073793 0.039711650 0.012230147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.580165751745 -806.580175405151 -0.000009653405 -806.580174347459 0.000001057692 -806.580175912390 -0.000001564931 -806.580175933661 -0.000000021271 -806.580175938579 -0.000000004918 -806.580175939306 -0.000000000727 -806.580175939347 -0.000000000042 -806.580175939371 -0.000000000024 -806.580175939 9 8.024188951988e+02 -4.636273467310e+03 1.646506153509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956813. IVT= 177762 IEndB= 177762 NGot= 4160749568 MDV= 3819797136 LenX= 3819797136 LenY= 3819744711 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 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 1.13232 0.85943 0.93953 0.91508 1.32122 1.03861 1.06845 0.44437 0.24823 0.32430 1.17433 0.81369 0.74755 0.48851 0.91468 0.91457 0.77640 -0.13005 -0.24768 0.21337 1.17431 0.81375 0.74832 0.48559 0.91792 0.91384 0.78747 -0.09599 -0.24749 0.22382 1.17434 0.81373 0.74911 0.48831 0.90767 0.91948 0.77685 -0.08772 -0.10401 0.21633 1.17432 0.81374 0.75007 0.48148 0.92374 0.91056 0.78615 -0.06583 -0.23009 0.22195 1.17440 0.81368 0.76041 0.38551 0.93155 0.78490 0.81896 0.17957 0.02420 0.21278 1.17434 0.81375 0.75240 0.45542 0.92853 0.90971 0.77077 -0.16084 -0.36181 0.20053 1.17430 0.81385 0.74253 0.61504 0.91794 0.93723 0.77652 0.30349 0.24587 0.25329 1.17435 0.81380 0.75466 0.45627 0.92372 0.91362 0.76986 -0.16882 -0.25859 0.20293 1.17435 0.81397 0.74918 0.56666 0.93068 0.93273 0.75704 0.10340 0.17988 0.24117 1.17437 0.81396 0.74904 0.57521 0.94144 0.91440 0.75970 0.18944 0.10879 0.25254 1.17436 0.81399 0.75063 0.54856 0.93006 0.92706 0.76174 0.05306 0.14139 0.24549 1.17437 0.81400 0.75204 0.55014 0.90879 0.95115 0.75583 0.07110 0.16775 0.24202 1.17437 0.81398 0.75196 0.55966 0.92723 0.92648 0.75998 0.11915 0.17920 0.25267 1.17438 0.81398 0.75192 0.56073 0.91789 0.93691 0.75892 0.08774 0.18148 0.25246 1.17441 0.81410 0.75315 0.53638 0.91912 0.93107 0.75524 0.01453 0.11610 0.24677 1.17441 0.81413 0.75337 0.53999 0.94144 0.90863 0.75448 0.15454 -0.04014 0.24744 1.17441 0.81413 0.75385 0.53557 0.92896 0.92124 0.75415 0.04512 0.07027 0.24543 1.17441 0.81413 0.75381 0.53968 0.93943 0.91302 0.75457 0.14519 -0.02657 0.24282 1.17439 0.81430 0.74675 0.69252 0.95829 0.90645 0.75810 0.20097 0.17985 0.09844 0.51846 0.24960 0.51357 0.21574 0.51583 0.24975 0.51968 0.25736 0.51385 0.21748 0.51654 0.23692 0.51634 0.24348 0.51612 0.25618 0.51613 0.25456 0.51608 0.25576 0.51606 0.25457 0.51271 0.25744 0.51366 0.25116 0.51279 0.25751 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.291553 0.334632 0.278450 0.145907 0.233911 -0.085962 0.517209 -0.780048 0.418203 -0.449070 -0.478875 -0.346352 -0.387191 -0.464671 -0.436403 -0.260866 -0.248288 -0.243137 -0.250496 -0.530046 0.231937 0.270686 0.234424 0.222956 0.268666 0.246540 0.240180 0.227699 0.229312 0.228155 0.229363 0.229852 0.235177 0.229701 0.00000 1.12683681e-02 2.47065366e-02 6.57232690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0286 0.0628 1.6705 1.6719 -98.6810 -99.0513 -123.3800 0.2144 -3.2984 -3.4646 8.3564 7.9862 -16.3426 0.2144 -3.2984 -3.4646 12.7832 8.9358 -4.8715 -0.1925 5.7284 3.3972 -3.0603 -4.9322 15.6399 13.6254 -5145.6558 -1852.1299 -206.9730 -45.6376 18.1608 -4.5098 -14.2047 7.4669 3.4951 -1160.6457 -1126.8426 -405.8100 2.0557 -31.3387 5.3661 0 -806.5801759 8.147E-9 4.418E-5 6.2128062,5.9375103,-12.1503166,0.1593851,-2.452278,-2.5758145 C01 [X(C19H14O1)] 0.0112684 0.0247065 0.6572327 @ 0.000125565 0.000008954 -0.000069399 0.000056418 0.000049586 -0.000010149 0.000044155 -0.000115833 -0.000016618 -0.000085369 0.000125961 0.000006684 -0.000044628 -0.000057581 0.000014059 -0.000105219 -0.000015649 -0.000014423 0.000004948 0.000085071 0.000001360 0.000011386 0.000009011 0.000020800 0.000051242 -0.000156093 -0.000008305 -0.000145242 0.000044236 -0.000000434 0.000070282 0.000066294 -0.000001826 -0.000017717 -0.000024839 -0.000000360 0.000066740 -0.000055527 -0.000011222 0.000079108 0.000018068 -0.000009318 0.000006975 -0.000001685 0.000002655 0.000014489 0.000011159 0.000007134 -0.000014901 0.000078111 -0.000006282 -0.000069493 -0.000024769 0.000003278 0.000029578 0.000005051 0.000002706 -0.000064679 -0.000013131 0.000060841 0.000011420 0.000006482 0.000002825 0.000047295 -0.000028555 0.000005203 -0.000026959 -0.000037010 0.000007401 -0.000002495 0.000012053 0.000007107 -0.000042093 0.000016447 -0.000005905 -0.000012557 0.000013994 0.000004898 0.000004943 -0.000011343 0.000001307 -0.000007422 0.000013826 0.000007297 -0.000010826 -0.000026203 -0.000001710 0.000016439 0.000032712 -0.000001517 0.000016562 -0.000019180 0.000004511 0.000017106 -0.000015312 -0.000006278 -0.000025376 -0.000006304 -0.000008198 0.000000322 0.000011998 0.000011878 244.20269999999988 AuxInfo=1/0/N:20,19,18,16,17,15,14,12,13,11,10,8,9,7,4,5,3,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s5;s2s7;s4;s3;s9s10;s4;s5;s7;s9;s12;s13;s14s17;s15s16;s1;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000080724 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C19H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:20,19,18,16,17,15,14,12,13,11,10,8,9,7,4,5,3,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s5;s2s7;s4;s3;s9s10;s4;s5;s7;s9;s12;s13;s14s17;s15s16;s1;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19532.inp" -scrdir="/scratch/" chk=000080724-Freq.chk nprocshared=8 mem=31GB #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 000080724 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000153 0.000047 0.021787 0.004060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.748487e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1380.7682497688 228 536 228 68 68 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 0 244.20269999999988 AuxInfo=1/0/N:20,19,18,16,17,15,14,12,13,11,10,8,9,7,4,5,3,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s5;s2s7;s4;s3;s9s10;s4;s5;s7;s9;s12;s13;s14s17;s15s16;s1;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.778298 0.000000 2.446556 1.456712 0.000000 4.966998 1.473568 2.520594 0.000000 2.447837 2.892089 2.487224 4.365054 0.000000 1.420132 2.482248 1.417404 3.816991 1.424875 0.000000 3.764938 2.478048 2.862750 3.840836 1.452792 2.467207 0.000000 4.247527 1.410004 2.464332 2.531702 2.485902 2.827421 1.421827 0.000000 5.134507 2.515268 2.878060 1.440906 5.199184 4.295389 4.992656 3.823687 0.000000 2.848195 2.514768 1.449083 2.885695 3.808894 2.490991 4.311617 3.789437 2.466640 0.000000 4.225935 2.884027 2.459908 2.502061 4.946520 3.749922 5.155173 4.292756 1.450749 1.377831 0.000000 6.276923 2.545751 3.848230 1.426697 5.297835 5.025718 4.430434 3.008651 2.457360 4.310763 3.789447 0.000000 2.881248 4.328732 3.811594 5.801898 1.437244 2.510136 2.495120 3.792263 6.606335 4.999822 6.238422 6.701864 0.000000 4.932750 3.797813 4.301323 5.030963 2.485043 3.775160 1.438796 2.499436 6.294823 5.750110 6.568661 5.335334 2.844718 0.000000 6.523142 3.822802 4.305059 2.481462 6.600426 5.722311 6.283295 5.011630 1.427135 3.761107 2.496843 2.819177 8.017397 7.510823 0.000000 7.434783 3.831507 4.989185 2.469529 6.661372 6.270383 5.833885 4.412209 2.836246 5.144660 4.286952 1.403900 8.078045 6.716680 2.438580 0.000000 4.274455 5.157072 4.944333 6.604823 2.457361 3.773882 2.857543 4.279202 7.590740 6.241253 7.403416 7.287432 1.393541 2.454374 8.962258 8.690478 0.000000 5.135301 4.942165 5.143990 6.278271 2.849318 4.273532 2.464199 3.769738 7.456650 6.560163 7.547035 6.694100 2.455926 1.393313 8.738616 8.084939 1.436401 0.000000 7.546184 4.339526 5.179721 2.866285 7.229251 6.569901 6.641366 5.255519 2.462317 4.928234 3.785090 2.450973 8.666218 7.698826 1.401605 1.422142 9.451674 9.019626 0.000000 1.478157 4.565854 3.286471 5.667772 3.277891 2.431117 4.547712 5.038379 5.739933 3.486875 4.769709 6.967519 3.503331 5.628633 7.068988 8.076081 4.806818 5.735544 8.125537 0.000000 5.341789 2.179161 3.467145 2.777562 3.463116 3.921673 2.157971 1.094687 4.205265 4.687919 4.965848 2.692664 4.651013 2.696920 5.176399 4.042270 4.891767 4.084821 5.122585 6.097250 0.000000 2.462431 3.489959 2.184827 3.978989 4.115486 2.694071 4.918713 4.646212 3.466856 1.093966 2.158773 5.404209 5.079320 6.330977 4.653466 6.213196 6.418801 6.958640 5.904306 2.986188 5.620661 0.000000 4.873137 3.980258 3.458774 3.481649 5.921506 4.640937 6.225993 5.389095 2.192798 2.152386 1.096500 4.648251 7.149614 7.647662 2.702545 4.897181 8.370400 8.590574 4.100622 5.298377 6.045930 2.501854 0.000000 6.545407 2.786340 4.228247 2.189688 5.162509 5.190813 4.055661 2.695066 3.456776 4.981406 4.684869 1.094266 6.486738 4.706370 3.913129 2.152779 6.872112 6.096928 3.432445 7.258937 2.013870 6.058355 5.620353 0.000000 2.524852 4.959238 4.147079 6.405523 2.181395 2.735038 3.477871 4.663023 7.022033 5.104398 6.435255 7.442735 1.094439 3.938710 8.448953 8.781552 2.171903 3.456802 9.234189 3.023046 5.602585 4.946161 7.236954 7.343188 0.000000 5.901410 4.131796 4.934007 5.138010 3.475364 4.651032 2.187864 2.725213 6.509979 6.362419 7.005834 5.141274 3.941249 1.096550 7.594794 6.453996 3.452863 2.165558 7.580891 6.595322 2.460449 7.063535 8.101143 4.333422 5.035148 0.000000 6.922292 4.691308 4.917645 3.467559 7.332225 6.310881 7.169302 5.966038 2.177934 4.077099 2.702970 3.915731 8.714741 8.454471 1.096605 3.437561 9.748992 9.633327 2.171615 7.393101 6.216766 4.785080 2.444173 5.009727 9.039811 8.605433 0.000000 8.410258 4.711835 5.966722 3.457317 7.440029 7.187916 6.467870 5.062345 3.931772 6.216268 5.382477 2.168121 8.824818 7.176937 3.430847 1.095528 9.311770 8.567744 2.185322 9.054214 4.484172 7.292029 5.975031 2.470858 9.598524 6.756328 4.343700 0.000000 4.930658 6.229845 5.924404 7.685461 3.452765 4.668154 3.952878 5.374555 8.635627 7.157356 8.372721 8.382740 2.162399 3.438420 10.020071 9.785764 1.095525 2.193168 10.538027 5.344589 5.967457 7.226541 9.304056 7.957245 2.509953 4.347951 10.781139 10.402339 0.000000 6.203609 5.917067 6.214652 7.190470 3.944713 5.369021 3.458561 4.659296 8.428615 7.640067 8.594096 7.466719 3.439873 2.162988 9.668118 8.830814 2.193527 1.095502 9.853055 6.757902 4.788915 8.053565 9.648797 6.761926 4.353944 2.499662 10.597538 9.215627 2.513679 0.000000 8.582428 5.434856 6.246114 3.961596 8.324339 7.645332 7.723222 6.328324 3.456129 5.896189 4.667685 3.441712 9.761284 8.749505 2.172580 2.187498 10.541663 10.083872 1.095331 9.130603 6.134067 6.820965 4.795903 4.330953 10.321530 8.580920 2.509170 2.517627 11.629289 10.895640 0.000000 2.139399 4.346420 3.119381 5.236525 3.761656 2.729869 4.815482 5.023418 5.150683 3.050546 4.163797 6.541217 4.288538 6.003247 6.394301 7.538910 5.564285 6.313321 7.480165 1.107274 6.034572 2.618150 4.618983 6.941059 3.993141 6.868990 6.655945 8.534303 6.204377 7.349990 8.440800 0.000000 2.068379 5.541077 4.181418 6.595761 4.173204 3.331288 5.524207 6.060231 6.530320 4.152761 5.411546 7.939030 4.175011 6.560599 7.818011 9.005458 5.460258 6.537503 8.956944 1.100838 7.134682 3.407478 5.777558 8.277859 3.449751 7.566160 8.030556 10.012000 5.840063 7.529779 9.932964 1.808981 0.000000 2.139696 4.835101 3.767479 6.048895 3.103137 2.729044 4.327231 5.025806 6.332280 4.277212 5.539068 7.234922 3.053014 5.199487 7.681815 8.420416 4.191056 5.147139 8.622687 1.107170 6.027405 3.959513 6.171392 7.380470 2.627317 6.181355 8.107572 9.332001 4.651923 6.101152 9.651910 1.806082 1.808774 0.000000 C19H14O 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 0 244.20269999999988 AuxInfo=1/0/N:20,19,18,16,17,15,14,12,13,11,10,8,9,7,4,5,3,2,6,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;s2;s2;;s1s3s5;s5;s2s7;s4;s3;s9s10;s4;s5;s7;s9;s12;s13;s14s17;s15s16;s1;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6727275 0.2341803 0.1765444 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= 11026 NPrTT= 57078 LenC2= 9858 LenP2D= 32410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.35D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 222 222 222 222 222 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -806.349716247272 -806.432873920295 -0.083157673023 -806.531914949909 -0.099041029614 -806.531459523744 0.000455426165 -806.577962621002 -0.046503097258 -806.579748724185 -0.001786103183 -806.579878788979 -0.000130064793 -806.579982849322 -0.000104060343 -806.579984875669 -0.000002026347 -806.580202093287 -0.000217217618 -806.580202423958 -0.000000330670 -806.580202422702 0.000000001256 -806.580202644041 -0.000000221339 -806.580202652230 -0.000000008189 -806.580202652863 -0.000000000633 -806.580202652935 -0.000000000073 -806.580202652954 -0.000000000019 -806.580202652984 -0.000000000030 -806.580202653 18 8.024187607242e+02 -4.636273249517e+03 1.646506036371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957189. IVT= 178138 IEndB= 178138 NGot= 4160749568 MDV= 3819796760 LenX= 3819796760 LenY= 3819744335 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= 26106 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= 4160748996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789200. 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= 26106 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= 1.09D-14 1.00D-09 XBig12= 1.43D+03 2.15D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.94D+02 2.14D+00. 102 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.61D+00 1.05D-01. 102 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 6.79D-04 1.81D-03. 79 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.01D-07 1.92D-05. 14 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.34D-11 2.96D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 5.24D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 503 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.189 -12.244 234.080 -2.582 -7.904 85.791 823.226 -26.861 528.518 -12.157 -35.047 136.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2062.100S 2017-06-11T20:30:48.000+02:00 -18.77871 -9.95892 -9.94602 -9.92291 -9.92078 -9.92020 -9.91882 -9.91806 -9.91782 -9.90906 -9.90896 -9.90853 -9.90844 -9.90825 -9.90775 -9.90740 -9.90703 -9.90631 -9.90577 -9.90524 -0.95405 -0.80542 -0.78638 -0.75587 -0.72637 -0.70788 -0.69159 -0.67837 -0.65602 -0.65010 -0.62010 -0.58315 -0.57195 -0.55340 -0.53908 -0.52305 -0.49812 -0.47305 -0.46788 -0.45292 -0.44072 -0.42404 -0.41522 -0.40573 -0.40242 -0.40017 -0.38679 -0.38336 -0.37539 -0.37146 -0.36267 -0.36071 -0.35060 -0.33894 -0.33553 -0.31876 -0.31226 -0.30443 -0.29918 -0.29319 -0.28269 -0.27550 -0.25019 -0.24261 -0.22808 -0.22241 -0.20238 -0.17780 -0.08870 -0.06676 -0.03957 -0.02574 -0.00404 0.01833 0.04427 0.06350 0.08939 0.09772 0.10150 0.11246 0.11407 0.11711 0.12576 0.12970 0.13402 0.13656 0.14198 0.15075 0.15681 0.16131 0.16366 0.17407 0.19410 0.19887 0.20686 0.21216 0.21582 0.22224 0.22460 0.23032 0.23891 0.24402 0.24707 0.25793 0.26410 0.27334 0.27408 0.27841 0.28688 0.29184 0.29883 0.30306 0.30682 0.31839 0.32413 0.32663 0.33617 0.34170 0.34794 0.35059 0.35849 0.36261 0.36466 0.36816 0.37435 0.38006 0.38354 0.38540 0.39038 0.39386 0.39588 0.40105 0.40555 0.40892 0.41063 0.41958 0.42516 0.43179 0.44055 0.44542 0.46795 0.47662 0.48047 0.49417 0.49484 0.50217 0.51253 0.52680 0.53400 0.54635 0.55702 0.56863 0.57480 0.59181 0.60164 0.60751 0.61620 0.63132 0.63388 0.64120 0.66675 0.67414 0.69880 0.70135 0.71813 0.74630 0.77200 0.80237 0.82285 0.86171 0.86669 0.87670 0.88752 0.89644 0.91667 0.94634 0.94800 0.95395 0.96886 0.97283 0.98550 0.99364 1.01014 1.01901 1.02256 1.03832 1.06986 1.09613 1.10261 1.11526 1.14164 1.15668 1.15860 1.18897 1.20087 1.21048 1.22056 1.24536 1.26269 1.27153 1.29663 1.31550 1.32324 1.42162 1.46601 1.47091 1.50795 1.73646 22.24445 22.43718 22.47808 22.52052 22.52464 22.56996 22.57585 22.59708 22.62981 22.64384 22.68027 22.69236 22.71420 22.75127 22.76892 22.77248 22.78856 22.79973 22.82511 41.55911 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.291546 0.334656 0.278367 0.145935 0.233853 -0.085957 0.517241 -0.780079 0.418224 -0.449104 -0.478860 -0.346350 -0.387149 -0.464687 -0.436413 -0.260875 -0.248265 -0.243140 -0.250479 -0.530032 0.231949 0.270692 0.234425 0.222957 0.268668 0.246539 0.240181 0.227705 0.229306 0.228158 0.229357 0.229846 0.235172 0.229706 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 O C C C C C C C C C C C C C C C C C C C -0.291546 0.334656 0.278367 0.145935 0.233853 -0.085957 0.517241 -0.548131 0.418224 -0.178412 -0.244435 -0.123393 -0.118481 -0.218148 -0.196232 -0.033171 -0.018958 -0.014982 -0.021122 0.164692 0.00000 -8.68159826e-03 -1.60638024e-02 6.57532692e-01 3.91188882e+02 -1.22439055e+01 2.34080199e+02 -2.58223454e+00 -7.90365303e+00 8.57913157e+01 -4.2004 -2.4634 0.0002 0.0005 0.0005 9.1910 52.4106 65.7244 75.9806 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 52.4091 65.7184 75.9786 108.0688 146.6624 156.5405 162.0352 190.1592 249.9536 275.1966 289.0670 297.8811 331.9867 360.9615 419.3244 438.9658 443.3468 490.9031 512.3445 516.3621 535.0409 571.7743 578.4950 581.8904 641.2345 646.6394 660.0729 706.3287 751.2089 759.4363 762.0277 788.2543 808.6855 812.0928 848.1144 854.0077 867.5662 880.0862 889.3651 920.0295 925.6821 957.3149 966.0095 971.3958 987.2696 993.8241 996.7297 1020.0092 1040.6454 1059.9513 1100.6935 1110.6373 1144.0125 1150.3883 1161.8329 1170.5429 1179.0557 1214.2142 1233.3707 1244.9333 1256.5057 1280.2540 1318.5954 1331.7051 1380.9405 1391.6648 1407.1037 1413.4962 1431.3983 1436.8029 1445.2385 1456.4440 1458.6918 1472.8650 1480.2620 1504.1310 1550.0115 1566.1884 1588.8945 1617.1279 1623.9676 1632.4971 2959.7246 3048.2256 3115.2114 3121.7668 3121.9263 3126.1355 3132.3548 3134.9916 3141.7623 3151.2756 3152.3437 3164.3975 3165.4238 3166.5017 3.6026 4.3109 3.5272 3.4996 4.1183 1.3781 2.3664 3.9887 4.0449 5.7086 4.5803 6.6620 3.8579 5.7592 3.1434 3.6330 4.4419 5.8780 6.1238 3.6901 3.4187 3.1665 5.4336 6.8658 4.3477 5.9235 5.7758 3.2165 5.7213 1.3088 1.3227 2.7686 6.3016 1.7820 5.0890 1.8725 1.4317 4.5864 1.7719 6.2631 2.4351 1.3923 6.0491 1.4019 1.3300 1.3291 1.3562 2.1535 2.3225 4.2442 2.2249 1.2400 1.4377 1.4219 1.4014 1.0923 1.0876 1.7065 1.7422 1.7072 1.8546 2.0340 2.7811 2.7779 2.7172 4.7303 2.7499 2.7516 2.0019 3.1918 2.0874 2.8087 1.0540 1.1820 2.2220 3.5370 6.3175 7.5210 5.8435 6.2024 6.7755 6.8985 1.0311 1.1043 1.1011 1.0865 1.0862 1.0881 1.0885 1.0890 1.0916 1.0924 1.0944 1.0962 1.0996 1.0995 0.0058 0.0110 0.0120 0.0241 0.0522 0.0199 0.0366 0.0850 0.1489 0.2547 0.2255 0.3483 0.2505 0.4421 0.3256 0.4125 0.5144 0.8346 0.9471 0.5797 0.5766 0.6099 1.0714 1.3697 1.0533 1.4593 1.4827 0.9455 1.9023 0.4447 0.4525 1.0135 2.4281 0.6924 2.1567 0.8046 0.6349 2.0930 0.8257 3.1235 1.2294 0.7518 3.3258 0.7794 0.7638 0.7734 0.7938 1.3201 1.4819 2.8094 1.5881 0.9012 1.1086 1.1087 1.1145 0.8818 0.8908 1.4823 1.5615 1.5589 1.7252 1.9643 2.8490 2.9026 3.0530 5.3977 3.2079 3.2391 2.4167 3.8822 2.5689 3.5103 1.3214 1.5108 2.8687 4.7148 8.9427 10.8696 8.6919 9.5566 10.5280 10.8320 5.3216 6.0453 6.2958 6.2386 6.2374 6.2654 6.2925 6.3059 6.3485 6.3912 6.4073 6.4670 6.4913 6.4953 1.7426 0.6411 2.9549 1.0714 1.1208 0.5140 0.7070 1.9705 2.2575 3.4835 1.2396 3.0474 4.4499 2.6962 6.9489 1.7064 4.0388 2.5346 0.0559 0.4499 15.9151 2.2190 0.8434 6.2074 1.4328 4.6719 3.1401 8.5247 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