Gaussian 09 GINC-KIMIK2072 CBGUSER 000253806 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 300.2228999999998 0 1 AuxInfo=1/0/N:15,16,22,23,12,13,20,21,14,10,4,9,7,11,5,8,6,18,19,17,24,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,24.1/rA:38O1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s9;s7;s8;s10s11;s12;s13s15;s1s11;s17;s18;s18;s19;s20;s21s22;s2s3s19;s4;s4;s9;s10;s12;s13;s14;s15;s16;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21282.inp" -scrdir="/scratch/" chk=000253806.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 000253806 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 17 24 38 24 5 7 25 26 6 9 8 10 8 12 13 11 27 14 28 14 17 15 29 16 30 31 16 32 33 18 19 20 21 24 22 34 23 35 23 36 37 1.2098 1.3817 0.9961 1.2086 1.5114 1.5118 1.1068 1.1067 1.4329 1.3812 1.4691 1.3864 1.4295 1.3848 1.3876 1.4125 1.0886 1.4055 1.0876 1.3995 1.4908 1.4072 1.0866 1.406 1.0876 1.0945 1.3954 1.0895 1.0888 1.5139 1.4046 1.3997 1.4046 1.4823 1.3983 1.0917 1.3964 1.0945 1.3985 1.0909 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 24 5 5 5 7 7 25 4 4 6 5 5 8 4 4 8 6 6 7 5 5 11 6 6 14 9 9 14 7 7 15 8 8 16 10 10 11 12 12 16 13 13 15 1 1 11 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 2 3 2 4 4 4 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 21 21 21 22 22 22 23 23 23 24 24 24 38 7 25 26 25 26 26 6 9 9 8 10 10 8 12 12 7 13 13 11 27 27 14 28 28 14 17 17 15 29 29 16 30 30 11 31 31 16 32 32 15 33 33 11 18 18 19 20 20 21 24 24 22 34 34 23 35 35 23 36 36 22 37 37 3 19 19 111.9305 102.9855 111.8406 111.8678 111.7743 111.7837 106.7038 110.1938 128.9967 120.8093 108.2319 120.6426 131.1255 110.3067 128.9954 120.6979 108.282 131.1212 120.5968 118.2891 121.0752 120.6353 118.4451 121.2072 120.3476 120.9172 121.0254 118.0561 118.3429 121.3164 120.3407 118.4399 121.0296 120.5305 120.8954 119.8862 119.2179 121.0651 119.1783 119.7565 120.8573 119.3151 119.8276 123.1887 120.3409 116.4321 122.4382 117.7851 119.7727 119.8314 120.5878 119.5718 120.1535 119.7881 120.0537 120.1208 119.416 120.4632 120.1602 119.8083 120.0309 119.9596 119.9181 120.1217 118.9308 110.845 130.2232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 38 38 7 7 25 25 26 26 5 5 25 25 26 26 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 12 12 4 4 8 8 6 6 7 7 5 5 27 27 6 6 28 28 9 9 17 17 9 9 14 14 7 7 29 29 8 8 30 30 12 12 32 32 1 1 11 11 17 17 20 20 17 17 19 19 18 18 24 24 18 18 21 21 18 18 34 34 19 19 35 35 20 20 36 36 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23 3 19 6 9 6 9 6 9 8 12 8 12 8 12 8 10 8 10 11 27 11 27 7 13 7 13 14 28 14 28 6 13 6 13 15 29 15 29 16 30 16 30 14 17 14 17 11 31 11 31 10 31 10 31 1 18 1 18 16 32 16 32 15 33 15 33 13 33 13 33 19 20 19 20 21 24 21 24 22 34 22 34 23 35 23 35 2 3 2 3 23 36 23 36 22 37 22 37 21 37 21 37 -0.0674 179.6069 -0.0544 179.7803 -120.2231 59.6115 120.1391 -60.0263 0.0257 -179.9605 120.24 -59.7462 -120.2256 59.7881 0.0633 -179.9231 -179.7871 0.2265 179.8313 0.0472 -0.3494 179.8666 -0.0457 179.9411 179.9387 -0.0745 0.1138 -179.8286 -179.869 0.1886 0.0108 -179.9777 179.9984 0.0099 179.9859 -0.0106 0.0009 -179.9956 -179.999 -0.0133 -0.0135 179.9721 0.142 -179.422 179.9271 0.363 -0.3217 179.9509 179.6212 -0.1062 0.1979 179.9271 179.7746 -0.4962 155.0259 -22.7252 -24.5503 157.6986 -0.0077 179.9959 179.9888 -0.0075 0.0067 -179.9986 -179.979 0.0157 0.004 -179.9906 -179.9997 0.0057 110.0435 -69.2185 -72.1372 108.6008 -179.6913 -0.7906 -0.4435 178.4571 179.6972 0.4916 0.4148 -178.7908 0.1157 -179.7956 -178.7962 1.2925 163.3788 -16.9945 -17.7177 161.909 -0.0568 -179.7819 179.1467 -0.5785 0.2427 179.9555 -179.847 -0.1342 -0.2731 -179.9853 179.4514 -0.2607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 220 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12639 LenP2D= 40341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.19D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00892 0.00898 0.01073 0.01327 0.01501 0.01584 0.01603 0.01697 0.01787 0.01821 0.01836 0.01930 0.02018 0.02049 0.02060 0.02063 0.02084 0.02085 0.02091 0.02098 0.02105 0.02121 0.02124 0.02140 0.02144 0.02161 0.02176 0.02185 0.02230 0.03222 0.04365 0.04870 0.06015 0.07103 0.08514 0.09302 0.14820 0.15523 0.15965 0.15995 0.15999 0.16000 0.16000 0.16000 0.16003 0.16006 0.16039 0.16158 0.19735 0.21970 0.21994 0.22440 0.22471 0.22604 0.23135 0.23511 0.23951 0.24535 0.24570 0.24681 0.24954 0.25001 0.25078 0.25157 0.27219 0.28709 0.30071 0.30457 0.31508 0.32924 0.32952 0.34060 0.34262 0.34296 0.34616 0.34713 0.34815 0.34874 0.34905 0.34967 0.35050 0.35087 0.35131 0.35182 0.35401 0.36197 0.38471 0.41087 0.41586 0.41686 0.41982 0.42764 0.43470 0.44230 0.45134 0.45369 0.45506 0.45962 0.46502 0.46820 0.46836 0.47729 0.47972 0.48875 0.49228 0.83759 0.93030 RFO step: Lambda=-1.47762996D-08. 1 2 0.00042806 0.00000007 0.00000008 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 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.39663 2.65733 1.87970 2.37000 2.88048 2.88083 2.09352 2.09355 2.70188 2.64817 2.78322 2.67567 2.70182 2.65617 2.67099 2.69091 2.07105 2.65719 2.07009 2.69194 2.82102 2.67929 2.07136 2.67112 2.07065 2.06882 2.67995 2.07071 2.07053 2.87858 2.69597 2.67610 2.68383 2.81148 2.66838 2.06881 2.66175 2.06583 2.67340 2.07010 2.06921 1.89185 1.79579 1.95263 1.95420 1.95238 1.95230 1.85902 1.91896 2.25955 2.10467 1.89581 2.10031 2.28706 1.91969 2.26116 2.10233 1.89452 2.28422 2.10444 2.08155 2.10645 2.09512 2.07578 2.10863 2.09877 2.09204 2.12757 2.06324 2.07580 2.11013 2.09726 2.07264 2.11107 2.09947 2.11198 2.11676 2.05443 2.10560 2.09063 2.08695 2.10555 2.09108 2.08656 2.13076 2.06446 2.08333 2.17150 2.03892 2.07232 2.09572 2.08967 2.09614 2.11106 2.07411 2.09801 2.10276 2.07006 2.11028 2.09592 2.08970 2.09756 2.08824 2.09542 2.09942 2.11590 1.96604 2.20114 -0.01638 3.11066 -0.00171 3.13842 -2.10023 1.03991 2.09749 -1.04556 0.00118 -3.14040 2.09986 -1.04171 -2.09933 1.04228 0.00164 -3.13851 -3.13864 0.00439 3.13962 0.00974 -0.00356 -3.13344 -0.00086 3.14061 3.13909 -0.00263 0.00027 -3.13875 -3.13952 0.00465 -0.00026 3.14144 3.14132 -0.00017 -3.14128 -0.00006 0.00034 3.14155 -3.14154 -0.00084 -0.00008 3.14062 -0.00179 -3.11547 3.12816 0.01448 -0.00567 3.14145 3.13336 -0.00270 0.00651 -3.14043 3.12121 -0.02572 2.90655 -0.13004 -0.20757 3.03902 -0.00026 3.14124 -3.14148 0.00002 0.00016 3.14140 -3.14055 0.00069 0.00001 -3.14123 -3.14149 0.00046 1.97778 -1.13104 -1.26482 1.90954 -3.13086 -0.05085 -0.02263 3.05739 3.13730 -0.00054 0.02654 -3.11130 0.00203 3.12954 -3.07775 0.04976 3.02787 -0.12912 -0.17532 2.95088 -0.00972 3.13666 3.12807 -0.00874 0.01511 3.14123 -3.11207 0.01405 -0.01137 -3.13745 3.12541 -0.00067 -0.00004 -0.00001 0.00000 0.00003 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 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00005 0.00007 -0.00001 0.00000 0.00006 0.00004 -0.00007 0.00000 -0.00010 0.00000 -0.00010 0.00008 0.00002 0.00013 0.00007 0.00013 0.00007 -0.00013 -0.00007 -0.00004 0.00003 0.00007 0.00007 -0.00004 -0.00004 0.00018 0.00007 0.00011 -0.00001 0.00000 -0.00009 0.00009 0.00000 -0.00016 -0.00006 -0.00011 -0.00001 0.00008 0.00003 0.00002 -0.00003 0.00016 0.00005 0.00003 -0.00007 0.00002 -0.00004 0.00002 -0.00003 -0.00002 0.00000 0.00007 0.00009 0.00001 -0.00001 0.00007 0.00005 -0.00016 -0.00008 -0.00022 -0.00014 -0.00004 -0.00001 0.00001 0.00004 -0.00006 -0.00004 0.00004 0.00006 0.00006 0.00005 0.00003 0.00002 -0.00019 -0.00026 -0.00027 -0.00034 -0.00002 0.00003 0.00005 0.00010 0.00002 0.00005 -0.00004 -0.00001 0.00000 -0.00002 -0.00005 -0.00007 -0.00005 0.00001 0.00000 0.00006 -0.00002 0.00006 -0.00005 0.00002 -0.00006 0.00000 -0.00004 0.00002 0.00007 0.00001 -0.00001 -0.00006 -0.00007 -0.00002 0.00001 0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00006 -0.00009 -0.00001 -0.00006 0.00004 0.00000 0.00004 -0.00001 -0.00006 0.00000 0.00000 0.00001 -0.00001 0.00007 -0.00008 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00001 -0.00003 0.00004 0.00001 0.00004 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00006 -0.00006 -0.00017 0.00016 0.00001 -0.00004 0.00007 -0.00003 0.00002 0.00004 -0.00005 0.00002 0.00003 -0.00005 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00003 -0.00012 0.00010 0.00002 0.00003 0.00001 0.00000 -0.00004 -0.00007 -0.00012 -0.00008 -0.00013 0.00010 0.00005 0.00020 0.00014 0.00022 0.00016 -0.00010 -0.00001 -0.00006 0.00004 0.00001 -0.00002 -0.00004 -0.00007 0.00017 0.00006 0.00006 -0.00006 0.00000 -0.00007 0.00013 0.00005 -0.00017 -0.00007 -0.00012 -0.00002 0.00008 0.00004 0.00002 -0.00002 0.00016 0.00007 0.00003 -0.00006 0.00001 -0.00004 0.00004 -0.00001 -0.00003 -0.00001 0.00005 0.00007 0.00002 0.00000 0.00007 0.00005 -0.00034 -0.00037 -0.00039 -0.00042 -0.00003 0.00000 0.00001 0.00004 -0.00005 -0.00004 0.00004 0.00005 0.00005 0.00004 0.00002 0.00001 0.00020 0.00006 0.00022 0.00008 -0.00013 -0.00017 0.00002 -0.00003 0.00009 0.00010 -0.00004 -0.00003 0.00003 0.00001 0.00007 0.00005 -0.00026 -0.00028 -0.00030 -0.00033 0.00002 0.00009 0.00001 0.00007 -0.00005 0.00000 -0.00003 0.00002 0.00002 -0.00002 -0.00004 -0.00009 2.39655 2.65731 1.87971 2.37007 2.88048 2.88082 2.09351 2.09356 2.70186 2.64820 2.78323 2.67568 2.70181 2.65618 2.67099 2.69087 2.07104 2.65717 2.07008 2.69196 2.82106 2.67927 2.07135 2.67110 2.07064 2.06882 2.67996 2.07071 2.07053 2.87855 2.69603 2.67601 2.68382 2.81142 2.66843 2.06881 2.66179 2.06582 2.67335 2.07009 2.06920 1.89186 1.79578 1.95270 1.95412 1.95241 1.95226 1.85903 1.91897 2.25953 2.10468 1.89581 2.10032 2.28706 1.91970 2.26116 2.10233 1.89452 2.28422 2.10446 2.08154 2.10641 2.09518 2.07577 2.10860 2.09881 2.09206 2.12761 2.06319 2.07579 2.11011 2.09728 2.07264 2.11104 2.09951 2.11198 2.11680 2.05439 2.10561 2.09065 2.08692 2.10555 2.09111 2.08653 2.13077 2.06452 2.08327 2.17133 2.03908 2.07233 2.09568 2.08974 2.09611 2.11108 2.07415 2.09795 2.10278 2.07009 2.11022 2.09591 2.08966 2.09760 2.08823 2.09540 2.09945 2.11577 1.96614 2.20116 -0.01635 3.11067 -0.00171 3.13838 -2.10030 1.03979 2.09741 -1.04569 0.00128 -3.14035 2.10007 -1.04156 -2.09912 1.04244 0.00154 -3.13852 -3.13870 0.00442 3.13963 0.00972 -0.00361 -3.13351 -0.00069 3.14067 3.13914 -0.00268 0.00027 -3.13883 -3.13940 0.00470 -0.00043 3.14137 3.14120 -0.00019 -3.14120 -0.00002 0.00035 3.14153 -3.14138 -0.00077 -0.00005 3.14056 -0.00178 -3.11551 3.12820 0.01447 -0.00570 3.14144 3.13340 -0.00263 0.00653 -3.14042 3.12128 -0.02567 2.90622 -0.13040 -0.20796 3.03861 -0.00029 3.14123 -3.14147 0.00006 0.00011 3.14135 -3.14051 0.00074 0.00006 -3.14118 -3.14147 0.00047 1.97798 -1.13098 -1.26460 1.90962 -3.13099 -0.05102 -0.02261 3.05736 3.13739 -0.00044 0.02650 -3.11133 0.00206 3.12955 -3.07768 0.04981 3.02761 -0.12941 -0.17563 2.95055 -0.00970 3.13675 3.12808 -0.00866 0.01506 3.14123 -3.11210 0.01407 -0.01135 -3.13748 3.12537 -0.00076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.001781 0.000428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.947328e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 17 24 38 24 5 7 25 26 6 9 8 10 8 12 13 11 27 14 28 14 17 15 29 16 30 31 16 32 33 18 19 20 21 24 22 34 23 35 23 36 37 1.2682 1.4062 0.9947 1.2542 1.5243 1.5245 1.1078 1.1079 1.4298 1.4014 1.4728 1.4159 1.4297 1.4056 1.4134 1.424 1.096 1.4061 1.0954 1.4245 1.4928 1.4178 1.0961 1.4135 1.0957 1.0948 1.4182 1.0958 1.0957 1.5233 1.4266 1.4161 1.4202 1.4878 1.412 1.0948 1.4085 1.0932 1.4147 1.0954 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 24 5 5 5 7 7 25 4 4 6 5 5 8 4 4 8 6 6 7 5 5 11 6 6 14 9 9 14 7 7 15 8 8 16 10 10 11 12 12 16 13 13 15 1 1 11 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 2 2 3 2 4 4 4 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 21 21 21 22 22 22 23 23 23 24 24 24 38 7 25 26 25 26 26 6 9 9 8 10 10 8 12 12 7 13 13 11 27 27 14 28 28 14 17 17 15 29 29 16 30 30 11 31 31 16 32 32 15 33 33 11 18 18 19 20 20 21 24 24 22 34 34 23 35 35 23 36 36 22 37 37 3 19 19 108.3948 102.8912 111.8773 111.9673 111.863 111.8584 106.5138 109.9485 129.4626 120.5888 108.6219 120.3391 131.0389 109.9903 129.5549 120.4548 108.548 130.8762 120.5757 119.2642 120.6906 120.0418 118.9337 120.8157 120.2505 119.8653 121.9009 118.2152 118.9344 120.9013 120.1643 118.7538 120.9555 120.2908 121.0076 121.2815 117.7102 120.642 119.7845 119.5735 120.6393 119.8098 119.5509 122.0838 118.2851 119.3662 124.4176 116.8216 118.735 120.0762 119.7294 120.1 120.9548 118.838 120.2069 120.4793 118.6057 120.9099 120.0873 119.731 120.1812 119.6474 120.0587 120.2879 121.2321 112.6458 126.1162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 38 38 7 7 25 25 26 26 5 5 25 25 26 26 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 12 12 4 4 8 8 6 6 7 7 5 5 27 27 6 6 28 28 9 9 17 17 9 9 14 14 7 7 29 29 8 8 30 30 12 12 32 32 1 1 11 11 17 17 20 20 17 17 19 19 18 18 24 24 18 18 21 21 18 18 34 34 19 19 35 35 20 20 36 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 24 24 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 3 19 6 9 6 9 6 9 8 12 8 12 8 12 8 10 8 10 11 27 11 27 7 13 7 13 14 28 14 28 6 13 6 13 15 29 15 29 16 30 16 30 14 17 14 17 11 31 11 31 10 31 10 31 1 18 1 18 16 32 16 32 15 33 15 33 13 33 13 33 19 20 19 20 21 24 21 24 22 34 22 34 23 35 23 35 2 3 2 3 23 36 23 36 22 37 22 37 21 37 21 -0.9387 178.228 -0.0982 179.8182 -120.3342 59.5822 120.1773 -59.9063 0.0675 -179.9314 120.3134 -59.6855 -120.2829 59.7182 0.0942 -179.8234 -179.8309 0.2515 179.887 0.5583 -0.2042 -179.533 -0.0494 179.9438 179.8564 -0.1504 0.0152 -179.8372 -179.8813 0.2662 -0.0148 179.9912 179.9842 -0.0098 -179.982 -0.0037 0.0193 179.9976 -179.997 -0.048 -0.0045 179.9445 -0.1026 -178.5034 179.2306 0.8298 -0.3251 179.992 179.5282 -0.1546 0.3729 -179.9333 178.8323 -1.4739 166.5333 -7.4505 -11.893 174.1232 -0.0148 179.9797 -179.9933 0.0012 0.009 179.9887 -179.9404 0.0394 0.0006 -179.9791 -179.9939 0.0264 113.3187 -64.8035 -72.4691 109.4087 -179.3853 -2.9135 -1.2964 175.1754 179.7541 -0.0308 1.5206 -178.2642 0.1164 179.3095 -176.3422 2.8509 173.4839 -7.3982 -10.0452 169.0727 -0.5569 179.7176 179.2251 -0.5005 0.8659 179.9795 -178.3084 0.8051 -0.6515 -179.7629 179.0728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:15,16,22,23,12,13,20,21,14,10,4,9,7,11,5,8,6,18,19,17,24,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,24.1/rA:38O1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s9;s7;s8;s10s11;s12;s13s15;s1s11;s17;s18;s18;s19;s20;s21s22;s2s3s19;s4;s4;s9;s10;s12;s13;s14;s15;s16;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.121443 0.000000 3.401801 2.232819 0.000000 6.171054 6.106164 5.817001 0.000000 4.751640 5.344054 4.614363 1.511394 0.000000 5.015830 5.988183 4.875725 2.415083 1.432887 0.000000 7.048685 7.077495 6.602661 1.511841 2.365771 2.349249 0.000000 6.480480 7.015667 6.133721 2.414341 2.351263 1.469055 1.429462 0.000000 3.607260 4.567982 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7.185003 6.504174 8.074279 2.180459 3.447345 7.767560 1.095772 2.178492 9.544490 10.176179 10.384216 10.884067 11.240761 11.696389 11.860727 10.032874 5.142673 5.142511 7.722368 6.565335 2.512913 4.350578 8.686513 0.000000 9.697851 10.598350 9.304744 5.423456 5.774180 4.782931 3.916253 3.428558 7.115983 5.466308 7.592176 3.451176 2.176764 6.864889 2.178169 1.095677 9.074861 10.035740 10.418289 10.840658 11.509725 11.885264 12.194253 9.956422 5.983140 5.982894 7.937835 5.127098 4.353152 2.510865 7.568513 2.499359 0.000000 2.913741 5.833783 5.025298 6.412670 5.365965 6.143173 7.608953 7.464762 4.096924 5.878077 3.667193 8.912130 8.670795 4.728591 9.940294 9.832531 2.661786 2.167833 3.435107 1.094766 3.914027 2.178971 3.442313 4.683426 6.776264 6.240575 3.770501 6.759508 9.250203 8.830948 4.873129 10.952268 10.779626 0.000000 5.596128 2.354383 3.956356 6.921549 6.382374 7.526218 8.329802 8.622333 5.238979 7.694780 5.465496 9.441435 9.958926 6.764972 10.673389 10.902623 4.773374 3.447155 2.167664 3.912219 1.093189 3.438763 2.181971 2.710169 6.454662 7.062939 4.428318 8.699336 9.477646 10.365918 7.172968 11.565702 11.936584 5.006737 0.000000 5.111006 6.096659 6.225891 7.621781 6.929125 8.007112 9.026591 9.208435 5.669002 8.012870 5.663695 10.206634 10.532531 6.936909 11.413145 11.557535 4.678907 3.448548 3.924182 2.174422 3.435184 1.095447 2.181652 5.409751 7.726217 7.275022 4.907618 8.990285 10.302170 10.861280 7.200171 12.344716 12.579394 2.506134 4.349411 0.000000 6.141661 4.787624 5.835260 7.839373 7.349647 8.581917 9.338812 9.703683 6.125027 8.756733 6.356045 10.439542 11.091261 7.744803 11.738618 12.029778 5.465337 3.944687 3.447394 3.442667 2.174399 2.182405 1.094978 4.692048 7.583133 7.638451 5.176041 9.798060 10.400254 11.525374 8.117936 12.619390 13.093795 4.349332 2.518613 2.517671 0.000000 5.668192 0.994693 2.373912 6.431165 5.791920 6.520706 7.451648 7.489677 5.029511 6.575517 5.087374 8.522949 8.594961 5.906217 9.504847 9.535729 4.904718 4.467209 3.259524 5.692404 3.737619 5.975653 5.146137 1.962037 5.836789 7.065550 4.776104 7.375155 8.755455 8.873980 6.273826 10.394849 10.444455 6.619841 3.308973 7.052596 5.771403 0.000000 0.5113875 0.1206254 0.1155654 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= 260 260 260 260 260 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12550 LenP2D= 39871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.38D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 260 260 260 260 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1032.60460802403 -1032.72707308877 -0.122465064739 -1032.82300591650 -0.095932827728 -1032.05310540166 0.769900514843 -1032.91613535807 -0.863029956417 -1032.96298508028 -0.046849722206 -1032.98285087168 -0.019865791397 -1032.98557512694 -0.002724255266 -1032.98587342960 -0.000298302660 -1032.98588339782 -0.000009968214 -1032.98588632028 -0.000002922462 -1032.98595276007 -0.000066439793 -1032.98596208707 -0.000009326993 -1032.98596165233 0.000000434736 -1032.98596216474 -0.000000512409 -1032.98596217171 -0.000000006971 -1032.98596217238 -0.000000000667 -1032.98596217243 -0.000000000056 -1032.98596217240 0.000000000030 -1032.98596217 19 1.029075471738e+03 -6.103377131040e+03 2.193547269468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.85321982e-01 1.81479796e+00 4.12640044e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 6 6 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 -0.027237606 -0.068550228 -0.032109443 -0.006524722 0.021737939 0.021264369 0.029356445 -0.065370564 -0.010083099 -0.001265913 0.004238160 -0.000681779 0.011687784 -0.000046491 0.002387648 0.007164037 0.019908613 0.000344101 -0.008776734 -0.005119423 -0.001636395 -0.014889489 0.009524645 -0.003607068 -0.006180881 0.001022646 0.000202749 -0.007289752 -0.014447457 -0.001117463 -0.011185750 0.002150855 -0.002226978 0.004830676 0.005130136 0.000820798 0.008387204 -0.008512988 0.002264030 0.008464223 -0.015432800 0.000745086 0.008093109 0.011781287 0.001094879 0.005226055 -0.012230925 0.001830388 0.025206720 0.059896745 0.029233768 0.004814956 -0.008205136 -0.004644678 0.002635255 -0.001575885 0.006069358 -0.000554065 -0.002180476 -0.008503203 -0.004718601 0.006060743 0.010458393 -0.003998734 0.004995186 -0.010389364 -0.006655914 0.008021624 0.003267590 -0.020806655 0.044891650 0.003524783 -0.000378571 0.000900697 0.000071522 -0.000252271 0.000896327 -0.000389907 -0.003017160 0.003321794 -0.000815670 0.002693639 -0.004356271 0.001097114 0.000030232 0.006250116 -0.000343723 0.000668163 -0.005459273 0.000438130 -0.002030031 0.000897021 -0.000249283 0.004193511 0.001638416 0.000797884 0.004312780 -0.001778239 0.001014859 0.001180311 -0.001147682 -0.001658686 0.000705684 -0.001139093 -0.000887463 -0.001080950 0.001614012 -0.002560300 -0.002311698 0.002614181 0.000509611 -0.000495288 -0.001939862 -0.005532556 0.068550228 0.014355618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1033.00134612037 -1033.00136890801 -0.000022787642 -1033.00136961109 -0.000000703083 -1033.00137455487 -0.000004943783 -1033.00138095413 -0.000006399257 -1033.00137472098 0.000006233154 -1033.00138217327 -0.000007452296 -1033.00138242365 -0.000000250376 -1033.00138242382 -0.000000000169 -1033.00138242401 -0.000000000196 -1033.00138242399 0.000000000028 -1033.00138242404 -0.000000000051 -1033.00138242 12 1.027893675122e+03 -6.050685195894e+03 2.167938193817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816516 -18.772471 -18.750778 -10.044865 -9.990307 -9.944424 -9.939094 -9.930329 -9.928526 -9.926944 -9.926334 -9.921534 -9.919886 -9.919873 -9.918329 -9.917799 -9.916482 -9.915129 -9.912771 -9.912438 -9.911916 -9.911726 -9.911723 -9.908711 -1.022337 -0.946080 -0.940947 -0.815740 -0.803322 -0.775196 -0.735852 -0.717477 -0.709626 -0.699882 -0.679507 -0.661519 -0.630848 -0.619645 -0.594727 -0.576103 -0.559871 -0.538915 -0.531761 -0.526852 -0.501702 -0.480757 -0.469548 -0.456362 -0.436174 -0.427781 -0.425267 -0.417567 -0.415432 -0.407600 -0.406434 -0.399054 -0.396425 -0.389138 -0.386678 -0.369900 -0.365890 -0.362949 -0.354501 -0.345613 -0.338911 -0.333324 -0.328450 -0.327742 -0.324904 -0.316257 -0.310103 -0.299325 -0.296167 -0.282662 -0.257208 -0.250262 -0.248173 -0.239448 -0.232960 -0.225098 -0.202829 -0.199984 -0.103299 -0.093154 -0.060137 -0.051055 -0.040347 -0.032174 -0.008570 0.013667 0.033724 0.075768 0.078054 0.089392 0.091588 0.094957 0.102045 0.116591 0.120918 0.122276 0.124972 0.128879 0.131208 0.137940 0.140886 0.146458 0.156485 0.170360 0.173931 0.176323 0.182417 0.193475 0.199320 0.199883 0.211203 0.212834 0.214789 0.223060 0.227186 0.239021 0.243898 0.248839 0.252119 0.262765 0.266001 0.269872 0.277055 0.278081 0.287057 0.291347 0.293004 0.299958 0.303657 0.312231 0.321658 0.326217 0.336172 0.337777 0.339565 0.345304 0.346255 0.354457 0.357802 0.359745 0.366672 0.368295 0.371048 0.375641 0.383442 0.386461 0.387725 0.391572 0.403028 0.405101 0.407828 0.410384 0.419053 0.421072 0.426664 0.429025 0.431832 0.435040 0.442447 0.454126 0.460754 0.479449 0.486173 0.487056 0.492397 0.503762 0.508544 0.510535 0.522697 0.531711 0.540465 0.546539 0.558685 0.572538 0.584745 0.592155 0.601959 0.605191 0.610305 0.611264 0.621972 0.627184 0.634270 0.643352 0.661659 0.681347 0.685118 0.705695 0.716329 0.722348 0.743050 0.752910 0.759285 0.773220 0.792423 0.798823 0.819570 0.826465 0.844470 0.857772 0.891495 0.903008 0.907536 0.908596 0.925715 0.934216 0.946033 0.951432 0.971347 0.977960 0.988860 0.999345 1.006595 1.024349 1.035689 1.052056 1.059515 1.089959 1.095793 1.117126 1.132024 1.143812 1.150484 1.171869 1.186296 1.199110 1.206451 1.227831 1.239456 1.251679 1.300555 1.316263 1.419005 1.426894 1.464971 1.467676 1.475942 1.630614 1.700015 1.756513 22.249739 22.372768 22.456261 22.481190 22.528297 22.556126 22.558463 22.572157 22.585251 22.614275 22.638367 22.651733 22.662590 22.683193 22.684463 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0.09003 1.17441 0.81413 0.75477 0.54381 0.83539 0.86204 0.91004 0.19823 0.17810 -0.04822 1.17462 0.81373 0.80283 0.27064 0.76940 0.81337 0.86005 0.16099 0.12174 0.12842 0.50491 0.24765 0.50499 0.24724 0.51506 0.22584 0.51557 0.24224 0.51616 0.24113 0.51593 0.24206 0.51034 0.21518 0.51577 0.25690 0.51575 0.25602 0.51330 0.22357 0.51117 0.20725 0.51474 0.24709 0.51474 0.24782 0.47163 0.14066 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C 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 -0.201591 -0.439914 -0.230212 -0.702477 0.295710 0.178509 0.276853 0.182623 -0.552565 -0.397002 0.387861 -0.422940 -0.391383 -0.382881 -0.234209 -0.236122 -0.032677 0.246340 0.099018 -0.356993 -0.338068 -0.228666 -0.222708 0.084201 0.247440 0.247768 0.259098 0.242192 0.242710 0.242008 0.274481 0.227328 0.228233 0.263137 0.281584 0.238173 0.237432 0.387709 0.00000 4.83994753e-01 1.87357907e+00 2.77109080e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2302 4.7622 0.7043 4.9687 -119.9846 -134.2296 -130.6221 -15.6856 0.9157 -2.3777 8.2941 -5.9508 -2.3433 -15.6856 0.9157 -2.3777 35.8135 7.1425 37.3708 38.7926 57.3957 9.0866 -61.6570 7.3031 4.1626 25.6422 -9216.7352 -1554.1981 -926.9129 -206.1872 1.5201 -12.8533 -86.1394 -228.8410 -107.7951 -1779.9379 -1868.5872 -503.9670 -82.6629 -50.2403 -2.8858 0 -1033.0013824 4.232E-9 1.36E-5 6.1664696,-4.4242804,-1.7421892,-11.6618923,0.6807831,-1.7677599 C01 [X(C21H14O3)] 0.4839948 1.8735791 0.2771091 @ 0.000015506 0.000038719 0.000011754 0.000012349 -0.000020377 -0.000001639 0.000015710 -0.000026224 0.000015592 -0.000003819 -0.000000051 0.000016244 0.000012007 -0.000001718 -0.000009401 -0.000005128 0.000002890 0.000009344 -0.000003669 -0.000001374 0.000001019 0.000006551 0.000000380 -0.000008106 -0.000014708 -0.000010634 -0.000003988 -0.000011898 -0.000006716 0.000002172 0.000003556 0.000023043 -0.000002557 0.000007076 0.000000650 0.000005731 0.000008041 0.000001992 -0.000004518 0.000015799 -0.000004022 -0.000000518 -0.000007075 0.000003914 -0.000003347 -0.000005148 -0.000006987 0.000001723 -0.000020675 -0.000040057 0.000003581 -0.000009373 -0.000000252 -0.000059963 0.000013755 -0.000013659 0.000030570 0.000017048 -0.000011815 0.000025646 0.000008818 -0.000007439 0.000007063 -0.000010313 0.000023171 0.000016086 -0.000005097 -0.000003062 -0.000023217 -0.000038433 0.000053806 -0.000023225 0.000002498 0.000001085 -0.000003425 -0.000000332 -0.000002058 -0.000004456 0.000005998 0.000001786 0.000001549 0.000002653 0.000003750 -0.000003034 -0.000002063 -0.000003095 0.000000101 -0.000003748 0.000001581 -0.000000319 -0.000004912 0.000001685 -0.000001407 0.000000511 -0.000003804 -0.000000047 0.000000177 0.000003071 0.000000326 -0.000003480 0.000004199 -0.000001332 -0.000001999 0.000001539 -0.000003189 0.000000633 -0.000004002 -0.000000599 0.000002354 0.000000576 0.000004148 0.000000828 -0.000000490 0.000005640 300.2228999999998 AuxInfo=1/0/N:15,16,22,23,12,13,20,21,14,10,4,9,7,11,5,8,6,18,19,17,24,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,24.1/rA:38O1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s9;s7;s8;s10s11;s12;s13s15;s1s11;s17;s18;s18;s19;s20;s21s22;s2s3s19;s4;s4;s9;s10;s12;s13;s14;s15;s16;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000253806 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C21H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:15,16,22,23,12,13,20,21,14,10,4,9,7,11,5,8,6,18,19,17,24,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,24.1/rA:38O1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s9;s7;s8;s10s11;s12;s13s15;s1s11;s17;s18;s18;s19;s20;s21s22;s2s3s19;s4;s4;s9;s10;s12;s13;s14;s15;s16;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22089.inp" -scrdir="/scratch/" chk=000253806-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 000253806 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000081 0.000031 0.124037 0.027750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.663967e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1821.8518844317 268 632 268 82 82 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:15,16,22,23,12,13,20,21,14,10,4,9,7,11,5,8,6,18,19,17,24,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,24.1/rA:38O1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s9;s7;s8;s10s11;s12;s13s15;s1s11;s17;s18;s18;s19;s20;s21s22;s2s3s19;s4;s4;s9;s10;s12;s13;s14;s15;s16;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.251483 0.000000 3.440249 2.319300 0.000000 6.291989 6.198758 5.551006 0.000000 4.846794 5.551960 4.441924 1.524286 0.000000 5.077337 6.435683 4.938766 2.419671 1.429774 0.000000 7.153199 7.366454 6.489043 1.524468 2.384176 2.356485 0.000000 6.548178 7.476420 6.181686 2.420412 2.357605 1.472818 1.429740 0.000000 3.696344 4.631573 3.493529 2.646223 1.401353 2.459110 3.766255 3.687739 0.000000 4.257465 6.528359 4.635558 3.761701 2.468636 1.415902 3.746594 2.629135 2.858128 0.000000 2.418301 4.745474 3.026820 3.905583 2.437705 2.825042 4.758125 4.277576 1.423967 2.463771 0.000000 8.557906 8.481444 7.771154 2.651185 3.770731 3.690142 1.405586 2.461101 5.130416 5.027690 6.162710 0.000000 7.532918 8.677629 7.258633 3.761406 3.744521 2.625192 2.469378 1.413426 5.021925 3.327445 5.418970 2.861155 0.000000 2.855842 5.755628 3.721905 4.326200 2.818385 2.430717 4.737253 3.855618 2.465179 1.406126 1.424512 6.106803 4.711588 0.000000 9.327828 9.553403 8.647299 3.900783 4.751525 4.268778 2.431915 2.816227 6.151850 5.414416 6.996156 1.417819 2.460154 6.671836 0.000000 8.877483 9.639060 8.422367 4.328796 4.740240 3.857791 2.820671 2.432671 6.106125 4.718719 6.682822 2.463942 1.413497 6.084280 1.418168 0.000000 1.268241 4.416383 2.787749 5.192098 3.820477 4.316787 6.189986 5.769732 2.550074 3.808150 1.492820 7.587236 6.899202 2.503704 8.472506 8.174415 0.000000 2.399936 3.728710 2.946698 5.502106 4.399922 5.266207 6.751909 6.628637 2.999189 5.065567 2.603682 8.090836 7.890616 3.891099 9.149103 9.060610 1.523278 0.000000 3.501633 2.408720 2.446625 5.690326 4.785740 5.769661 7.006006 7.033057 3.482206 5.730038 3.395487 8.276208 8.328235 4.680596 9.397817 9.419177 2.610046 1.426644 0.000000 3.045994 4.853366 4.351813 6.179376 5.200060 6.126192 7.481853 7.443883 3.844859 5.971121 3.572052 8.779198 8.720570 4.818595 9.881264 9.854074 2.504494 1.416132 2.446081 0.000000 4.712053 2.751233 3.690519 6.485781 5.816892 6.948080 7.907730 8.124365 4.565681 7.046595 4.699111 9.090152 9.470729 6.041581 10.308278 10.475316 3.895429 2.466405 1.420220 2.819374 0.000000 4.382371 5.029830 5.150625 6.912545 6.155961 7.239933 8.325188 8.475129 4.842623 7.237308 4.823273 9.543187 9.809749 6.143370 10.743203 10.860113 3.822841 2.460973 2.828777 1.412047 2.440646 0.000000 5.072176 4.159122 4.887586 7.048711 6.424938 7.601750 8.517275 8.780926 5.145967 7.707122 5.286558 9.684483 10.150680 6.664495 10.939270 11.145354 4.370609 2.849709 2.455678 2.449115 1.408538 1.414704 0.000000 3.857187 1.406200 1.254152 5.626163 4.705101 5.509126 6.780220 6.713645 3.615639 5.427509 3.470171 8.024665 7.918008 4.502043 9.051971 9.003972 3.026326 2.520699 1.487773 3.808370 2.519890 4.314682 3.814169 0.000000 6.672003 5.648656 5.361659 1.107845 2.192997 3.184175 2.192980 3.184547 3.016181 4.456033 4.332702 3.021202 4.455032 4.902567 4.328591 4.903345 5.496275 5.602188 5.508505 6.368969 6.182627 6.954024 6.865718 5.314250 0.000000 6.597675 6.700668 6.199886 1.107859 2.194129 3.184041 2.192933 3.184315 3.019396 4.454785 4.334151 3.021319 4.454741 4.900870 4.328458 4.903064 5.488045 5.639564 5.923247 6.073222 6.563648 6.693884 6.918319 6.117475 1.775501 0.000000 4.027601 4.208521 3.605070 2.938903 2.175469 3.456868 4.316253 4.531943 1.095951 3.954027 2.188918 5.579635 5.918463 3.458750 6.747995 6.888360 2.779883 2.626637 2.916721 3.323551 3.757629 4.077303 4.260475 3.337717 3.060721 3.060166 0.000000 4.914004 7.417435 5.416477 4.608399 3.466359 2.189498 4.281695 2.948998 3.953561 1.095444 3.455826 5.407309 3.162278 2.174664 5.514661 4.568315 4.677935 6.029982 6.713689 6.926462 8.062198 8.233294 8.736605 6.327033 5.321667 5.321090 5.049459 0.000000 9.167836 8.668570 8.235399 2.948684 4.324890 4.537203 2.181655 3.460520 5.584199 5.926533 6.762441 1.096118 3.957236 6.892670 2.184833 3.455886 8.115869 8.437439 8.524828 9.054578 9.189787 9.676432 9.735943 8.339114 3.069044 3.069296 5.839008 6.403084 0.000000 7.405570 8.999934 7.357900 4.608487 4.279977 2.946037 3.467697 2.188992 5.402291 3.162344 5.518974 3.956887 1.095741 4.560935 3.453007 2.181981 6.941906 8.090381 8.608610 8.948922 9.840087 10.131340 10.536348 8.151808 5.321326 5.321293 6.396405 2.644637 5.052953 0.000000 2.500526 6.158590 3.952456 5.420766 3.912459 3.435569 5.778615 4.793300 3.441167 2.185030 2.162895 7.125580 5.477193 1.094775 7.594870 6.882581 2.662133 4.175038 5.040331 5.058437 6.426620 6.435634 7.023265 4.847577 5.980253 5.978158 4.341638 2.526467 7.948304 5.141226 0.000000 10.416135 10.460854 9.661579 4.817251 5.790467 5.363064 3.426144 3.911943 7.185003 6.504174 8.074278 2.180458 3.447345 7.767559 1.095771 2.178491 9.544490 10.176179 10.384216 10.884067 11.240761 11.696388 11.860727 10.032874 5.142673 5.142511 7.722367 6.565335 2.512913 4.350578 8.686513 0.000000 9.697852 10.598351 9.304745 5.423457 5.774180 4.782931 3.916254 3.428558 7.115984 5.466308 7.592176 3.451176 2.176765 6.864889 2.178170 1.095677 9.074862 10.035740 10.418289 10.840658 11.509725 11.885264 12.194254 9.956423 5.983140 5.982894 7.937835 5.127098 4.353153 2.510865 7.568513 2.499360 0.000000 2.913741 5.833784 5.025298 6.412670 5.365965 6.143173 7.608953 7.464762 4.096923 5.878077 3.667193 8.912130 8.670795 4.728591 9.940294 9.832531 2.661786 2.167833 3.435107 1.094766 3.914028 2.178971 3.442313 4.683426 6.776263 6.240575 3.770501 6.759508 9.250203 8.830948 4.873128 10.952267 10.779626 0.000000 5.596128 2.354382 3.956355 6.921549 6.382374 7.526218 8.329801 8.622333 5.238978 7.694779 5.465496 9.441435 9.958926 6.764972 10.673389 10.902623 4.773373 3.447155 2.167663 3.912219 1.093189 3.438763 2.181972 2.710168 6.454661 7.062939 4.428317 8.699335 9.477645 10.365917 7.172967 11.565702 11.936584 5.006738 0.000000 5.111006 6.096659 6.225891 7.621780 6.929125 8.007111 9.026591 9.208435 5.669001 8.012870 5.663695 10.206634 10.532530 6.936909 11.413145 11.557535 4.678906 3.448547 3.924181 2.174422 3.435184 1.095448 2.181651 5.409751 7.726216 7.275021 4.907617 8.990284 10.302170 10.861279 7.200170 12.344715 12.579394 2.506134 4.349411 0.000000 6.141661 4.787624 5.835260 7.839373 7.349647 8.581917 9.338812 9.703683 6.125026 8.756733 6.356045 10.439542 11.091261 7.744804 11.738618 12.029778 5.465336 3.944687 3.447393 3.442667 2.174399 2.182406 1.094978 4.692047 7.583133 7.638451 5.176041 9.798060 10.400253 11.525374 8.117936 12.619389 13.093795 4.349332 2.518613 2.517671 0.000000 5.668192 0.994694 2.373911 6.431165 5.791920 6.520707 7.451648 7.489676 5.029511 6.575517 5.087374 8.522949 8.594961 5.906217 9.504847 9.535729 4.904718 4.467209 3.259524 5.692405 3.737619 5.975653 5.146138 1.962038 5.836789 7.065550 4.776105 7.375156 8.755455 8.873979 6.273826 10.394849 10.444455 6.619841 3.308973 7.052597 5.771403 0.000000 C21H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:15,16,22,23,12,13,20,21,14,10,4,9,7,11,5,8,6,18,19,17,24,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,24.1/rA:38O1OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s9;s7;s8;s10s11;s12;s13s15;s1s11;s17;s18;s18;s19;s20;s21s22;s2s3s19;s4;s4;s9;s10;s12;s13;s14;s15;s16;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5113875 0.1206254 0.1155653 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= 14878 NPrTT= 77574 LenC2= 12550 LenP2D= 39871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.38D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 260 260 260 260 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1032.63055067943 -1032.73302299671 -0.102472317279 -1032.77571134176 -0.042688345048 -1031.88813127131 0.887580070449 -1032.88372333126 -0.995592059956 -1032.75235847993 0.131364851329 -1032.98792072489 -0.235562244959 -1033.00023073673 -0.012310011837 -1033.00122161383 -0.000990877103 -1033.00129778559 -0.000076171760 -1033.00131124738 -0.000013461789 -1033.00131498858 -0.000003741201 -1033.00134527080 -0.000030282222 -1033.00135566020 -0.000010389395 -1033.00135464562 0.000001014583 -1033.00135578261 -0.000001136992 -1033.00135580072 -0.000000018112 -1033.00135580205 -0.000000001328 -1033.00135580207 -0.000000000020 -1033.00135580214 -0.000000000070 -1033.00135580 20 1.027893831762e+03 -6.050685289974e+03 2.167938217978e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237754 IEndB= 237754 NGot= 402653184 MDV= 402504163 LenX= 402504163 LenY= 402431898 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 1.00D+03 1.79D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 2.10D+02 2.21D+00. 114 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.02D+00 1.20D-01. 114 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 7.44D-04 2.09D-03. 100 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.38D-07 2.83D-05. 21 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 1.81D-11 3.05D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 4.34D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 580 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.196 0.437 226.111 -30.391 9.841 164.721 655.213 8.574 534.127 -74.686 34.339 313.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5577.100S 2018-02-14T23:56:38.000+01:00 -18.81652 -18.77247 -18.75078 -10.04487 -9.99031 -9.94443 -9.93909 -9.93033 -9.92853 -9.92695 -9.92633 -9.92153 -9.91988 -9.91987 -9.91832 -9.91780 -9.91648 -9.91513 -9.91276 -9.91244 -9.91191 -9.91172 -9.91172 -9.90870 -1.02234 -0.94608 -0.94095 -0.81574 -0.80332 -0.77519 -0.73585 -0.71748 -0.70963 -0.69988 -0.67951 -0.66152 -0.63085 -0.61965 -0.59473 -0.57610 -0.55987 -0.53891 -0.53176 -0.52685 -0.50170 -0.48075 -0.46954 -0.45636 -0.43617 -0.42778 -0.42527 -0.41757 -0.41543 -0.40760 -0.40643 -0.39905 -0.39643 -0.38914 -0.38668 -0.36990 -0.36589 -0.36295 -0.35450 -0.34561 -0.33891 -0.33332 -0.32845 -0.32774 -0.32490 -0.31626 -0.31010 -0.29932 -0.29617 -0.28266 -0.25721 -0.25026 -0.24818 -0.23945 -0.23296 -0.22510 -0.20283 -0.19998 -0.10330 -0.09315 -0.06014 -0.05105 -0.04035 -0.03217 -0.00857 0.01367 0.03372 0.07578 0.07805 0.08939 0.09159 0.09496 0.10205 0.11659 0.12091 0.12228 0.12497 0.12888 0.13121 0.13793 0.14089 0.14645 0.15649 0.17036 0.17393 0.17632 0.18241 0.19346 0.19932 0.19987 0.21119 0.21283 0.21479 0.22306 0.22720 0.23902 0.24387 0.24883 0.25211 0.26277 0.26599 0.26987 0.27705 0.27808 0.28706 0.29137 0.29300 0.29996 0.30369 0.31224 0.32165 0.32621 0.33617 0.33777 0.33956 0.34530 0.34626 0.35447 0.35781 0.35974 0.36668 0.36829 0.37106 0.37565 0.38344 0.38648 0.38772 0.39157 0.40303 0.40513 0.40785 0.41039 0.41906 0.42106 0.42667 0.42902 0.43183 0.43505 0.44245 0.45413 0.46077 0.47947 0.48616 0.48706 0.49241 0.50375 0.50851 0.51051 0.52271 0.53172 0.54047 0.54652 0.55868 0.57254 0.58475 0.59216 0.60194 0.60519 0.61030 0.61127 0.62197 0.62719 0.63427 0.64335 0.66167 0.68132 0.68514 0.70568 0.71631 0.72234 0.74305 0.75292 0.75928 0.77322 0.79242 0.79881 0.81958 0.82646 0.84447 0.85774 0.89148 0.90299 0.90753 0.90859 0.92572 0.93421 0.94603 0.95142 0.97134 0.97793 0.98882 0.99935 1.00665 1.02432 1.03568 1.05202 1.05950 1.08998 1.09580 1.11710 1.13201 1.14378 1.15045 1.17181 1.18629 1.19905 1.20644 1.22785 1.23944 1.25169 1.30055 1.31626 1.41899 1.42690 1.46498 1.46766 1.47595 1.63062 1.70003 1.75651 22.24974 22.37277 22.45627 22.48119 22.52830 22.55613 22.55846 22.57216 22.58525 22.61428 22.63837 22.65173 22.66259 22.68319 22.68446 22.70380 22.73579 22.75979 22.76798 22.78924 22.81486 41.46090 41.53921 41.57131 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C 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 -0.201630 -0.439908 -0.230180 -0.702441 0.295769 0.178387 0.276721 0.182655 -0.552607 -0.396976 0.387909 -0.422900 -0.391420 -0.382860 -0.234220 -0.236057 -0.032577 0.246080 0.099178 -0.356905 -0.338210 -0.228660 -0.222666 0.084139 0.247427 0.247767 0.259153 0.242177 0.242710 0.242036 0.274492 0.227340 0.228211 0.263120 0.281641 0.238169 0.237414 0.387720 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C C C C C C C C C C C -0.201630 -0.052188 -0.230180 -0.207248 0.295769 0.178387 0.276721 0.182655 -0.293454 -0.154798 0.387909 -0.180190 -0.149383 -0.108368 -0.006880 -0.007845 -0.032577 0.246080 0.099178 -0.093785 -0.056569 0.009508 0.014748 0.084139 0.00000 -4.62323689e-01 -1.84969395e+00 -4.31662212e-01 3.72195579e+02 4.36688526e-01 2.26110650e+02 -3.03905476e+01 9.84118696e+00 1.64721343e+02 -6.2708 -5.0242 -0.0007 -0.0005 -0.0003 2.8060 14.4693 26.1799 43.0476 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4426 26.1678 43.0444 50.9509 83.4153 109.9090 119.9344 135.0690 147.7312 175.4237 216.8448 233.1976 241.8103 289.1802 301.8482 317.4369 366.7719 383.5935 413.1845 416.3193 437.8788 473.7322 486.8245 501.3727 511.3042 546.4406 565.9901 580.9090 591.1122 597.5865 629.7606 644.0439 679.6072 684.3306 696.6506 722.3311 737.7430 747.4401 761.5437 779.7503 789.4127 792.0152 817.3674 853.3240 863.7135 871.6331 896.5262 899.6480 944.1700 948.0682 971.3362 975.7808 988.6329 992.7289 995.7805 1000.5214 1004.5764 1025.3121 1041.8110 1095.3880 1100.5083 1119.9302 1130.9740 1141.9201 1162.5193 1169.4133 1178.8248 1184.2673 1188.4092 1202.4918 1240.2718 1270.4021 1289.2427 1298.0003 1310.9090 1319.4752 1377.7181 1378.3710 1388.7639 1424.4654 1426.2609 1440.5573 1446.5029 1461.1154 1474.5055 1488.3455 1543.0803 1573.7935 1584.4098 1589.8519 1601.6599 1620.8337 1622.6327 1638.1651 2982.0154 3026.1314 3123.4311 3131.0180 3132.4173 3135.6680 3136.2197 3144.4045 3150.8820 3162.5972 3163.3425 3164.2937 3180.7188 3531.8606 6.4350 4.5013 6.2545 7.0662 9.2767 5.3805 6.6603 3.9245 5.9077 5.6699 5.6305 4.4296 2.3866 5.6756 8.0694 6.1810 5.6691 7.2750 3.2276 2.7832 2.8861 4.0362 4.3753 5.0283 5.2737 5.7559 3.8534 3.8548 1.3746 3.6470 6.7660 6.1346 5.6058 4.1208 3.5396 2.8110 4.4371 1.9655 3.1514 2.4006 2.6588 2.2653 4.3956 5.0463 1.5199 1.4386 1.4501 1.5146 1.5373 3.5092 1.8672 1.4137 1.3447 1.4261 5.9122 4.6757 1.3921 2.1499 2.3658 2.2212 2.1213 1.7409 1.1528 1.5441 1.7452 1.1545 1.0832 1.6838 2.0491 1.9643 1.8316 1.7392 1.9275 1.7359 2.2736 2.6376 6.6354 9.9129 4.3429 1.2092 2.1767 4.2007 2.4142 2.7170 2.6421 3.6201 10.3956 6.9840 7.7326 6.6861 6.1995 7.2835 7.1962 8.7248 1.0608 1.0993 1.0857 1.0894 1.0914 1.0862 1.0890 1.0947 1.0911 1.0997 1.0964 1.0969 1.0974 1.0642 0.0008 0.0018 0.0068 0.0108 0.0380 0.0383 0.0564 0.0422 0.0760 0.1028 0.1560 0.1419 0.0822 0.2796 0.4332 0.3670 0.4493 0.6307 0.3246 0.2842 0.3260 0.5337 0.6109 0.7447 0.8123 1.0126 0.7273 0.7664 0.2830 0.7673 1.5810 1.4992 1.5255 1.1370 1.0121 0.8641 1.4228 0.6469 1.0768 0.8600 0.9762 0.8372 1.7302 2.1649 0.6680 0.6440 0.6867 0.7223 0.8074 1.8584 1.0379 0.7931 0.7744 0.8280 3.4540 2.7577 0.8277 1.3316 1.5129 1.5703 1.5137 1.2865 0.8688 1.1863 1.3896 0.9302 0.8869 1.3914 1.7051 1.6735 1.6601 1.6538 1.8876 1.7232 2.3020 2.7056 7.4206 11.0964 4.9350 1.4456 2.6089 5.1361 2.9762 3.4174 3.3845 4.7248 14.5840 10.1917 11.4369 9.9572 9.3702 11.2738 11.1633 13.7949 5.5581 5.9311 6.2403 6.2923 6.3095 6.2926 6.3109 6.3773 6.3823 6.4804 6.4642 6.4711 6.5413 7.8214 0.3964 0.0772 1.2624 0.4172 1.9595 0.9595 0.8974 1.0627 0.5905 4.4426 2.8640 0.5861 10.6413 1.1418 10.5159 0.1867 3.3312 12.6959 9.1104 7.8999 0.9713 15.3754 4.5243 5.3127 4.5963 0.3846 2.7816 7.7288 95.9493 34.5326 3.5882 15.3129 3.1205 22.9231 58.4874 34.5121 8.3067 68.5751 44.6332 33.6295 15.0685 14.1108 0.9842 19.5259 20.2695 0.2364 0.1958 1.9101 4.3451 44.5479 10.8106 3.7341 0.3587 6.0134 19.0153 221.7030 10.3009 1.6332 5.7225 25.1704 56.1217 28.1891 0.1754 15.3868 71.2701 1.6125 0.3447 2.2307 2.9088 6.8463 108.8604 39.8315 117.4424 87.2413 77.6146 81.0811 2.8314 16.7518 19.3139 12.9316 8.4637 11.2501 10.5789 1.9010 9.0464 12.4445 293.8732 22.9125 26.5519 0.2797 17.6924 5.2592 48.2108 248.6327 10.5351 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