Gaussian 09 GINC-KIMIK2071 CBGUSER 000291936 EM64L-G09RevD.01 10-Apr-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 248.19139999999987 0 1 AuxInfo=1/0/N:20,7,19,17,18,13,15,14,16,9,11,10,12,4,5,6,3,8,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.1/rA:40OO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s4;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s1;s19;s3;s4;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16176.inp" -scrdir="/scratch/" chk=000291936.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 000291936 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 8 19 8 4 5 6 21 7 8 22 9 11 10 12 23 24 25 13 26 14 27 15 28 16 29 17 30 18 31 17 32 18 33 34 35 20 36 37 38 39 40 1.377 1.4623 1.2065 1.5507 1.5174 1.5178 1.1268 1.5282 1.5232 1.1218 1.4029 1.4031 1.4059 1.4009 1.0969 1.0984 1.0989 1.3978 1.0884 1.3959 1.089 1.397 1.0893 1.3987 1.0908 1.3981 1.0888 1.3993 1.0888 1.3988 1.0889 1.397 1.0887 1.0878 1.0877 1.5146 1.1048 1.1049 1.0961 1.0971 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 8 4 4 4 5 5 6 3 3 3 7 7 8 3 3 9 3 3 10 4 4 4 23 23 24 1 1 2 5 5 13 6 6 14 5 5 15 6 6 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 20 20 36 19 19 19 38 38 39 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 19 19 19 20 20 20 20 20 20 19 5 6 21 6 21 21 7 8 22 8 22 22 9 11 11 10 12 12 23 24 25 24 25 25 2 4 4 13 26 26 14 27 27 15 28 28 16 29 29 17 30 30 18 31 31 17 32 32 18 33 33 15 34 34 16 35 35 20 36 37 36 37 37 38 39 40 39 40 40 118.3755 109.9256 114.1676 106.5969 109.3272 109.2282 107.447 112.1854 109.1156 109.4077 107.729 109.0775 109.2757 119.609 120.8201 119.5707 117.963 122.7517 119.277 111.4986 111.9234 111.0379 107.5604 107.2883 107.2962 122.3607 107.9513 129.6866 120.0936 120.2196 119.6869 120.3262 119.982 119.6912 120.1102 119.9477 119.9378 120.2131 120.5973 119.1837 120.2277 119.7994 119.9729 120.1886 119.8579 119.9535 120.2315 119.8178 119.9505 120.3433 119.6566 120.0001 119.7661 120.1311 120.1026 119.6516 120.1099 120.2385 109.9055 108.4007 100.9575 112.6315 113.3062 110.921 111.4887 111.5949 111.0311 107.8621 107.4522 107.1993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 8 8 8 5 5 5 6 6 6 21 21 21 4 4 6 6 21 21 4 4 5 5 21 21 3 3 3 8 8 8 22 22 22 3 3 7 7 22 22 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 5 5 26 26 6 6 27 27 5 5 28 28 6 6 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 1 1 1 36 36 36 37 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 8 8 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 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 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 2 4 20 36 37 7 8 22 7 8 22 7 8 22 9 11 9 11 9 11 10 12 10 12 10 12 23 24 25 23 24 25 23 24 25 1 2 1 2 1 2 13 26 13 26 15 28 15 28 14 27 14 27 16 29 16 29 17 30 17 30 18 31 18 31 17 32 17 32 18 33 18 33 15 34 15 34 16 35 16 35 13 34 13 34 14 35 14 35 38 39 40 38 39 40 38 39 40 -0.1962 179.4125 -77.5104 45.9779 162.5752 58.8129 178.1134 -62.3795 -177.9214 -58.6209 60.8863 -59.4538 59.8467 179.3539 -108.8134 71.0343 125.1273 -55.025 7.8156 -172.3367 157.5937 -23.4632 -78.8173 100.1259 39.6109 -141.4459 -177.9831 61.481 -58.3985 61.9068 -58.629 -178.5085 -56.6011 -177.1369 62.9836 122.1936 -58.2359 -115.7759 63.7946 2.6047 -177.8248 179.7323 -0.2836 -0.1173 179.8667 -179.6969 1.061 0.1508 -179.0912 179.0684 -0.6624 0.0874 -179.6434 -179.0569 1.8375 -0.1271 -179.2327 -0.0323 179.9018 179.9836 -0.0823 -0.0409 179.9586 179.6906 -0.3099 -0.035 -179.8522 179.2071 -0.6101 0.1211 -179.8655 179.2393 -0.7473 0.1486 179.9726 -179.7854 0.0386 0.0334 179.9828 -179.9662 -0.0168 -0.115 -179.939 179.702 -0.1221 -0.0734 179.9773 179.9132 -0.0361 -171.9852 -51.2977 68.234 67.0382 -172.2743 -52.7426 -59.8921 60.7954 -179.6729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11645 LenP2D= 37446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.99D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00320 0.00376 0.00454 0.00495 0.00544 0.00730 0.00782 0.01438 0.01504 0.02041 0.02056 0.02070 0.02084 0.02087 0.02093 0.02104 0.02107 0.02109 0.02110 0.02114 0.02116 0.02116 0.02120 0.02121 0.02125 0.02153 0.04025 0.04321 0.04593 0.04798 0.05136 0.05552 0.05607 0.05615 0.05632 0.05666 0.05769 0.06022 0.06452 0.11664 0.13776 0.15199 0.15834 0.15899 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16015 0.16033 0.16113 0.16167 0.16998 0.17960 0.18327 0.20767 0.21798 0.22000 0.22001 0.22007 0.22141 0.23401 0.23566 0.24159 0.24871 0.25063 0.26718 0.27159 0.28698 0.28900 0.30033 0.30801 0.30872 0.31117 0.31585 0.33099 0.33228 0.33444 0.33600 0.33845 0.33897 0.34011 0.34082 0.34211 0.34910 0.34937 0.34946 0.34950 0.34956 0.34985 0.35042 0.35074 0.35269 0.35671 0.38779 0.41538 0.41629 0.41707 0.42337 0.45177 0.45248 0.45605 0.45818 0.45860 0.46066 0.46127 0.49070 0.50464 0.88028 RFO step: Lambda=-1.85691509D-08. 1 2 0.00078040 0.00000032 0.00000025 0.00000002 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 A68 A69 A70 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 2.64275 2.83017 2.36785 2.96059 2.90433 2.90561 2.09398 2.93191 2.88362 2.08662 2.67850 2.68197 2.68165 2.68035 2.08751 2.08811 2.08402 2.67209 2.07348 2.66610 2.07337 2.66769 2.07199 2.67269 2.06995 2.67057 2.07116 2.67385 2.07109 2.67429 2.07129 2.66912 2.07153 2.07077 2.07082 2.89340 2.08624 2.08206 2.09000 2.08598 2.08437 2.03187 1.93309 1.98580 1.84693 1.93719 1.88161 1.87304 1.95210 1.91533 1.92226 1.88630 1.89625 1.89019 2.10281 2.11208 2.06824 2.06830 2.15045 2.06378 1.93253 1.92785 1.92631 1.89029 1.89033 1.89546 2.15376 1.94059 2.18841 2.11057 2.08264 2.08998 2.11531 2.07955 2.08833 2.10783 2.08816 2.08697 2.10756 2.10269 2.07280 2.09584 2.09198 2.09537 2.09548 2.09226 2.09544 2.09889 2.09121 2.09305 2.10168 2.08745 2.09405 2.08497 2.09903 2.09917 2.08256 2.10004 2.10058 1.93168 1.89118 1.80843 1.94475 1.95714 1.92514 1.91522 1.93653 1.93312 1.88824 1.88727 1.90221 -0.00821 3.10350 -1.51090 0.62631 2.67118 1.00774 3.10103 -1.10281 -3.07896 -0.98567 1.09367 -1.02686 1.06643 -3.13741 -1.86644 1.26378 2.19331 -0.95964 0.14662 -3.00633 2.67646 -0.50462 -1.41241 1.68970 0.63951 -2.54156 3.13301 1.03911 -1.05722 1.02279 -1.07112 3.11574 -1.02459 -3.11850 1.06836 2.25718 -0.91502 -1.89304 1.21795 0.15824 -3.01396 3.12817 -0.01266 -0.00234 3.14002 -3.12308 0.04136 0.00737 -3.11138 3.10246 -0.03832 -0.00163 3.14077 -3.10050 0.05915 0.00171 -3.12183 -0.00371 3.13773 3.13711 -0.00463 -0.00091 3.13819 3.13987 -0.00422 -0.00638 -3.13883 3.11239 -0.02006 0.00076 -3.13809 3.12460 -0.01425 0.00478 3.14076 -3.13666 -0.00068 0.00339 3.14083 -3.13571 0.00174 0.00021 -3.13577 3.13266 -0.00333 -0.00331 -3.14076 3.13552 -0.00192 -3.06121 -0.97547 1.13957 1.11634 -3.08111 -0.96606 -1.05129 1.03445 -3.13368 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00057 -0.00053 -0.00051 -0.00046 -0.00058 -0.00055 -0.00051 0.00006 0.00001 -0.00007 0.00010 0.00006 -0.00003 0.00002 -0.00012 0.00014 0.00000 0.00000 -0.00004 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00003 -0.00003 -0.00002 0.00002 0.00005 0.00001 0.00007 -0.00009 -0.00001 0.00002 0.00000 0.00007 -0.00012 -0.00003 -0.00005 0.00018 -0.00005 0.00001 -0.00001 -0.00001 -0.00005 0.00003 0.00001 0.00011 -0.00009 0.00011 -0.00006 -0.00009 0.00001 0.00004 0.00000 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00006 0.00007 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00012 0.00003 0.00009 0.00002 0.00005 -0.00007 0.00005 0.00006 -0.00006 0.00007 -0.00007 -0.00004 0.00022 0.00018 -0.00031 -0.00034 -0.00037 -0.00008 -0.00017 -0.00033 -0.00003 -0.00013 -0.00029 -0.00005 -0.00015 -0.00031 0.00081 0.00079 0.00072 0.00070 0.00072 0.00070 0.00062 0.00065 0.00068 0.00070 0.00069 0.00072 0.00031 0.00037 0.00034 0.00045 0.00051 0.00048 0.00044 0.00050 0.00048 -0.00056 -0.00060 -0.00058 -0.00062 -0.00042 -0.00046 -0.00007 -0.00012 -0.00005 -0.00010 0.00007 0.00010 0.00005 0.00008 0.00008 0.00008 0.00005 0.00005 -0.00006 -0.00007 -0.00004 -0.00005 0.00001 0.00000 0.00005 0.00004 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00006 -0.00002 -0.00003 -0.00001 -0.00002 0.00004 0.00000 0.00005 0.00001 -0.00005 -0.00004 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00003 0.00006 0.00005 0.00007 0.00006 -0.00107 -0.00092 -0.00097 -0.00104 -0.00089 -0.00094 -0.00100 -0.00086 -0.00090 2.64281 2.83018 2.36779 2.96069 2.90439 2.90558 2.09399 2.93180 2.88376 2.08661 2.67849 2.68193 2.68163 2.68031 2.08752 2.08810 2.08400 2.67205 2.07347 2.66609 2.07336 2.66770 2.07196 2.67268 2.06993 2.67056 2.07115 2.67383 2.07108 2.67425 2.07127 2.66908 2.07153 2.07076 2.07081 2.89337 2.08622 2.08209 2.08997 2.08596 2.08439 2.03192 1.93310 1.98587 1.84684 1.93717 1.88163 1.87304 1.95217 1.91521 1.92223 1.88625 1.89643 1.89014 2.10282 2.11208 2.06823 2.06826 2.15049 2.06379 1.93264 1.92775 1.92642 1.89024 1.89024 1.89547 2.15381 1.94059 2.18836 2.11058 2.08262 2.08998 2.11529 2.07958 2.08832 2.10784 2.08814 2.08699 2.10755 2.10263 2.07287 2.09584 2.09199 2.09535 2.09548 2.09225 2.09545 2.09889 2.09120 2.09306 2.10169 2.08746 2.09403 2.08497 2.09902 2.09919 2.08256 2.10006 2.10056 1.93156 1.89120 1.80851 1.94477 1.95719 1.92507 1.91527 1.93659 1.93306 1.88831 1.88720 1.90217 -0.00799 3.10367 -1.51121 0.62597 2.67081 1.00766 3.10086 -1.10315 -3.07899 -0.98580 1.09338 -1.02691 1.06628 -3.13772 -1.86563 1.26458 2.19404 -0.95894 0.14735 -3.00563 2.67708 -0.50397 -1.41173 1.69041 0.64020 -2.54084 3.13332 1.03947 -1.05688 1.02323 -1.07062 3.11622 -1.02415 -3.11800 1.06883 2.25662 -0.91562 -1.89362 1.21732 0.15782 -3.01442 3.12810 -0.01278 -0.00239 3.13992 -3.12300 0.04146 0.00743 -3.11130 3.10254 -0.03824 -0.00158 3.14082 -3.10056 0.05908 0.00167 -3.12188 -0.00371 3.13772 3.13717 -0.00459 -0.00092 3.13815 3.13986 -0.00426 -0.00639 -3.13886 3.11235 -0.02012 0.00074 -3.13812 3.12459 -0.01427 0.00482 3.14076 -3.13661 -0.00067 0.00334 3.14079 -3.13573 0.00173 0.00017 -3.13577 3.13264 -0.00330 -0.00325 -3.14071 3.13559 -0.00186 -3.06229 -0.97640 1.13860 1.11530 -3.08200 -0.96700 -1.05229 1.03360 -3.13459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.002710 0.000780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.796570e-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 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 8 19 8 4 5 6 21 7 8 22 9 11 10 12 23 24 25 13 26 14 27 15 28 16 29 17 30 18 31 17 32 18 33 34 35 20 36 37 38 39 40 1.3985 1.4977 1.253 1.5667 1.5369 1.5376 1.1081 1.5515 1.5259 1.1042 1.4174 1.4192 1.4191 1.4184 1.1047 1.105 1.1028 1.414 1.0972 1.4108 1.0972 1.4117 1.0964 1.4143 1.0954 1.4132 1.096 1.4149 1.096 1.4152 1.0961 1.4124 1.0962 1.0958 1.0958 1.5311 1.104 1.1018 1.106 1.1039 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 8 4 4 4 5 5 6 3 3 3 7 7 8 3 3 9 3 3 10 4 4 4 23 23 24 1 1 2 5 5 13 6 6 14 5 5 15 6 6 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 20 20 36 19 19 19 38 38 39 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 19 19 19 20 20 20 20 20 20 19 5 6 21 6 21 21 7 8 22 8 22 22 9 11 11 10 12 12 23 24 25 24 25 25 2 4 4 13 26 26 14 27 27 15 28 28 16 29 29 17 30 30 18 31 31 17 32 32 18 33 33 15 34 34 16 35 35 20 36 37 36 37 37 38 39 40 39 40 40 116.4176 110.7581 113.778 105.8213 110.9927 107.8085 107.3174 111.8472 109.7402 110.1374 108.0769 108.6473 108.3001 120.482 121.0135 118.5014 118.5049 123.2119 118.2459 110.7258 110.4574 110.3694 108.3058 108.3077 108.6016 123.4015 111.1873 125.3867 120.9268 119.3263 119.7469 121.1981 119.1496 119.6523 120.77 119.6426 119.5746 120.7541 120.4754 118.7626 120.0826 119.8616 120.0557 120.0622 119.8777 120.0599 120.2574 119.8177 119.9228 120.4175 119.602 119.9804 119.4601 120.2655 120.2737 119.3218 120.3236 120.3541 110.6769 108.3564 103.6152 111.4261 112.1358 110.3022 109.7342 110.9552 110.7597 108.1884 108.1326 108.9883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 8 8 8 5 5 5 6 6 6 21 21 21 4 4 6 6 21 21 4 4 5 5 21 21 3 3 3 8 8 8 22 22 22 3 3 7 7 22 22 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 5 5 26 26 6 6 27 27 5 5 28 28 6 6 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 1 1 1 36 36 36 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 8 8 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 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 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 2 4 20 36 37 7 8 22 7 8 22 7 8 22 9 11 9 11 9 11 10 12 10 12 10 12 23 24 25 23 24 25 23 24 25 1 2 1 2 1 2 13 26 13 26 15 28 15 28 14 27 14 27 16 29 16 29 17 30 17 30 18 31 18 31 17 32 17 32 18 33 18 33 15 34 15 34 16 35 16 35 13 34 13 34 14 35 14 35 38 39 40 38 39 40 38 39 -0.4702 177.8172 -86.5681 35.8852 153.0474 57.7392 177.6761 -63.1866 -176.4115 -56.4746 62.6626 -58.8347 61.1022 -179.7605 -106.9394 72.4094 125.6676 -54.9835 8.4009 -172.2503 153.3498 -28.9124 -80.9251 96.8128 36.6413 -145.6208 179.5085 59.5364 -60.5743 58.6013 -61.3708 178.5185 -58.7049 -178.677 61.2123 129.3269 -52.4269 -108.4631 69.7831 9.0666 -172.6871 179.2309 -0.7254 -0.134 179.9096 -178.9391 2.3696 0.4224 -178.2689 177.7581 -2.1956 -0.0936 179.9527 -177.6454 3.3891 0.098 -178.8676 -0.2128 179.7784 179.7434 -0.2654 -0.0523 179.8049 179.9011 -0.2416 -0.3655 -179.8418 178.3267 -1.1496 0.0433 -179.7994 179.0263 -0.8164 0.2737 179.9524 -179.7175 -0.0388 0.194 179.9565 -179.6629 0.0995 0.0123 -179.6664 179.488 -0.1907 -0.1899 -179.9523 179.6522 -0.1102 -175.3947 -55.8906 65.2928 63.9613 -176.5345 -55.3512 -60.2344 59.2697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,7,19,17,18,13,15,14,16,9,11,10,12,4,5,6,3,8,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.1/rA:40OO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s4;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s1;s19;s3;s4;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264991 0.000000 3.455036 3.070002 0.000000 2.347151 2.474435 1.550747 0.000000 4.678198 4.493660 1.517442 2.512242 0.000000 3.582627 3.539202 1.517828 2.576028 2.476083 0.000000 3.363858 3.065839 2.555376 1.528201 2.990417 3.923619 0.000000 1.376993 1.206492 2.504392 1.523193 3.846889 3.007908 2.464383 0.000000 5.792288 5.184342 2.524786 3.501840 1.402942 3.593017 3.469813 4.768055 0.000000 4.805257 4.352008 2.506287 3.833940 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13235 0.85929 0.94833 0.88663 1.02588 1.24243 1.17265 0.19646 0.46341 0.33758 1.13243 0.85921 0.97320 0.82827 1.26263 1.03432 1.12038 0.38708 0.36728 0.23523 1.17425 0.81389 0.71540 0.71309 0.86760 0.86679 0.91736 0.05674 0.05406 0.25183 1.17428 0.81397 0.72217 0.62174 0.84424 0.87469 0.92071 0.04666 0.04671 0.15266 1.17438 0.81383 0.75608 0.38440 0.89643 0.77690 0.92159 -0.14960 0.19541 -0.30737 1.17436 0.81384 0.75357 0.41266 0.81091 0.90733 0.88168 0.05953 -0.14664 -0.16955 1.17419 0.81424 0.72227 0.72117 0.93506 0.86927 0.92490 0.23186 0.15621 0.21528 1.17458 0.81374 0.80442 0.25369 0.90717 0.73238 0.82778 0.04747 0.14991 0.06158 1.17436 0.81400 0.75195 0.54300 0.91772 0.78188 0.93319 0.08880 0.23395 0.22671 1.17435 0.81400 0.75217 0.54426 0.81318 0.92635 0.89302 0.22407 0.04831 0.23383 1.17433 0.81396 0.75157 0.53647 0.92438 0.78488 0.92812 0.09827 0.22036 0.14679 1.17433 0.81396 0.75033 0.54901 0.81421 0.94312 0.88412 0.19968 0.10672 0.17914 1.17438 0.81411 0.75515 0.51494 0.92135 0.77206 0.92876 0.07465 0.23684 0.04005 1.17438 0.81410 0.75534 0.51535 0.80318 0.93686 0.88213 0.18211 0.08747 0.08309 1.17438 0.81408 0.75472 0.52243 0.91412 0.77008 0.93825 0.00568 0.21934 0.13553 1.17437 0.81408 0.75367 0.52461 0.80746 0.92561 0.89125 0.23070 -0.01934 0.17209 1.17438 0.81414 0.75467 0.52532 0.93060 0.77711 0.91503 0.14362 0.22895 -0.01433 1.17438 0.81413 0.75467 0.52612 0.80538 0.94064 0.87719 0.17641 0.12833 0.05387 1.17441 0.81420 0.75223 0.58744 0.68217 0.93028 0.97851 0.03955 0.11319 0.18437 1.17419 0.81438 0.72776 0.67166 0.91553 0.88148 0.93848 0.19703 0.14144 0.22791 0.50590 0.24934 0.50821 0.23839 0.51388 0.25868 0.51138 0.25918 0.51113 0.23911 0.52042 0.23685 0.51992 0.24073 0.51978 0.23023 0.51827 0.21555 0.51983 0.25183 0.51979 0.25313 0.51963 0.25263 0.52041 0.25075 0.51962 0.24864 0.51994 0.24925 0.51125 0.25919 0.51593 0.26802 0.51112 0.26680 0.51107 0.26281 0.50890 0.23254 0.1242 -0.3846 1.4496 1.5049 -107.1841 -114.2255 -115.8211 1.6505 8.5426 0.1152 5.2261 -1.8153 -3.4109 1.6505 8.5426 0.1152 -6.4942 51.3953 -2.8275 1.8810 -20.6259 18.0287 -33.7233 11.7983 -7.8230 3.2054 -4315.9714 -2376.8769 -725.2361 56.3549 23.3430 -24.6357 -127.6533 12.8769 -127.6819 -1251.3263 -912.1462 -540.0005 -39.4055 36.2665 35.1323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,7,19,17,18,13,15,14,16,9,11,10,12,4,5,6,3,8,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.1/rA:40OO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s4;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s1;s19;s3;s4;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335619 0.000000 3.587237 3.018822 0.000000 2.413880 2.472459 1.566676 0.000000 4.831052 4.468561 1.536905 2.554083 0.000000 3.753104 3.451732 1.537582 2.600219 2.533654 0.000000 3.377576 3.105923 2.582773 1.551500 3.026418 3.967095 0.000000 1.398484 1.253014 2.529410 1.525948 3.892700 3.018488 2.490967 0.000000 5.928523 5.160292 2.565379 3.547346 1.417399 3.670894 3.494636 4.821900 0.000000 4.952362 4.198973 2.541751 3.861206 3.270632 1.419068 5.076174 4.120938 4.049060 0.000000 5.256220 5.455911 2.573719 3.243505 1.419238 3.079460 3.825047 4.640527 2.437842 3.914007 0.000000 3.407120 3.931360 2.600970 3.027367 3.475598 1.418378 4.555946 3.231031 4.798443 2.435297 3.528881 0.000000 7.140438 6.542105 3.871261 4.745850 2.463440 4.847166 4.543205 6.123741 1.414008 5.158504 2.821559 5.850518 0.000000 5.696752 5.175280 3.854398 5.031493 4.525474 2.465434 6.366256 5.107535 5.349106 1.410839 4.900461 2.821461 6.336935 0.000000 6.587237 6.774487 3.873690 4.517938 2.461105 4.413845 4.796761 5.977412 2.818002 5.053253 1.411679 4.859945 2.442759 5.963501 0.000000 4.416674 4.960236 3.893535 4.423079 4.676181 2.462463 5.960058 4.419443 5.938320 2.813398 4.597894 1.414326 6.913805 2.440171 5.800393 0.000000 7.428038 7.246516 4.387654 5.146515 2.850849 5.153844 5.106680 6.618689 2.449459 5.590560 2.451295 5.881284 1.413207 6.611798 1.415173 6.860398 0.000000 5.477133 5.509570 4.390792 5.264997 5.112959 2.854734 6.746231 5.237850 6.176437 2.447963 5.194589 2.453182 7.131449 1.414939 6.299288 1.412437 7.190814 0.000000 1.497659 2.770386 4.844960 3.805573 6.207859 4.814150 4.635046 2.462200 7.253128 5.807350 6.700477 4.395915 8.524662 6.358957 8.054506 5.099099 8.881887 6.051872 0.000000 2.491325 3.354761 5.762368 4.518293 7.052816 6.037603 4.880981 3.237918 7.944393 7.051552 7.625464 5.776841 9.191014 7.734956 8.911379 6.591470 9.628495 7.534122 1.531124 0.000000 4.015919 2.735173 1.108085 2.151495 2.152120 2.146233 2.757715 2.721002 2.605448 2.651868 3.454307 3.404676 4.016733 4.037790 4.611339 4.568665 4.840733 4.828336 5.083754 5.871724 0.000000 2.398923 3.319335 2.205637 1.104190 2.829084 2.881508 2.172998 2.146130 4.020227 4.278076 3.004910 2.844273 5.026086 5.289436 4.250803 4.212701 5.124133 5.269002 3.895822 4.686759 3.078864 0.000000 3.243251 3.410647 3.544656 2.200115 4.038682 4.789449 1.104662 2.728884 4.551331 5.984032 4.647098 5.148634 5.502279 7.206431 5.575728 6.529263 5.958134 7.446566 4.378069 4.342031 3.764815 2.511641 0.000000 3.882861 2.893473 2.830879 2.196934 3.383417 4.248923 1.104979 2.747880 3.520078 5.131181 4.462650 5.068962 4.655290 6.474634 5.399701 6.426600 5.486488 7.037588 4.935967 5.071899 2.549791 3.095110 1.791097 0.000000 4.273326 4.127320 2.836973 2.194192 2.674626 4.289321 1.102818 3.460379 2.952383 5.361908 3.304848 4.919448 3.745841 6.676661 4.023762 6.327404 4.218336 7.094288 5.622510 5.907452 3.134542 2.521611 1.789367 1.792933 0.000000 6.021646 4.842257 2.759102 3.721015 2.176328 3.931726 3.508403 4.765506 1.097239 4.142613 3.432873 5.207817 2.177836 5.499195 3.915237 6.342775 3.441595 6.472389 7.222324 7.816196 2.337221 4.441925 4.579814 3.187818 3.178160 0.000000 5.549971 4.384720 2.716212 4.172868 3.263927 2.175853 5.127580 4.506078 3.653784 1.097180 4.166793 3.429766 4.760486 2.173918 5.166054 3.910574 5.422659 3.439881 6.407426 7.516586 2.437931 4.779051 6.122346 4.981707 5.355326 3.532380 0.000000 4.798486 5.399221 2.777776 3.206325 2.180758 2.883987 4.096572 4.447392 3.433810 3.891778 1.096447 2.876365 3.917730 4.679232 2.173227 3.873301 3.441081 4.675851 6.213436 7.246134 3.827098 2.673084 4.771467 4.870544 3.766318 4.341949 4.417393 0.000000 2.789862 3.921593 2.837591 2.701956 3.650546 2.188049 4.190528 2.948494 5.043954 3.436921 3.531294 1.095370 6.048702 3.916501 4.853992 2.165885 5.975212 3.435331 3.913728 5.225294 3.769025 2.181553 4.593586 4.887838 4.563653 5.522564 4.347020 2.725918 0.000000 8.019563 7.217409 4.742617 5.608275 3.452459 5.760454 5.220477 6.924605 2.178059 5.934939 3.917546 6.851116 1.096011 7.116403 3.438271 7.899106 2.179425 8.022041 9.364589 9.946955 4.691573 5.987247 6.158861 5.159405 4.419455 2.504140 5.379957 5.013677 7.086508 0.000000 6.693697 5.950524 4.716765 5.986065 5.290900 3.453942 7.240750 6.033661 5.917293 2.175348 5.725216 3.917403 6.833163 1.095972 6.669138 3.435813 7.177418 2.180997 7.272604 8.621993 4.729207 6.321648 8.125506 7.240571 7.530842 5.972173 2.499617 5.610250 5.012443 7.503305 0.000000 7.130953 7.592082 4.748074 5.265794 3.450790 5.104500 5.612885 6.696355 3.914058 5.771897 2.175546 5.298875 3.437114 6.516795 1.096078 6.100851 2.179822 6.668554 8.595667 9.487195 5.581915 4.804482 6.279071 6.322559 4.837847 5.011296 6.008943 2.497927 5.202651 4.346079 7.235325 0.000000 4.664137 5.615191 4.774073 5.059007 5.519786 3.450526 6.596802 4.973375 6.845710 3.909577 5.259767 2.175706 7.766029 3.435899 6.408292 1.096208 7.581972 2.178086 5.214009 6.720731 5.523204 4.663429 7.033198 7.164361 6.973665 7.311787 5.006757 4.382288 2.482942 8.788413 4.345472 6.558176 0.000000 8.470235 8.327816 5.483455 6.204134 3.946651 6.214672 6.076174 7.691057 3.443919 6.593048 3.444852 6.896218 2.181502 7.546694 2.183361 7.814091 1.095804 8.114089 9.936298 10.656595 5.914835 6.132161 6.871522 6.450660 5.120839 4.348002 6.397370 4.345744 6.973123 2.514430 8.053430 2.514366 8.495863 0.000000 6.358208 6.461881 5.486481 6.331777 6.168173 3.950565 7.827309 6.228250 7.207988 3.442543 6.167300 3.447174 8.105559 2.183708 7.195277 2.181779 8.105566 1.095832 6.789947 8.298936 5.901113 6.289479 8.500305 8.120086 8.180130 7.508239 4.346326 5.603170 4.338112 8.981052 2.517187 7.475019 2.513991 8.979325 0.000000 2.122068 2.440045 4.795026 4.050520 6.271995 4.604122 4.971151 2.574642 7.254292 5.369837 6.907055 4.332433 8.595413 5.838924 8.300266 4.898854 9.061568 5.632651 1.103988 2.190456 4.861728 4.349493 4.906318 5.082692 5.991623 7.115070 5.918778 6.481042 4.122541 9.395108 6.655482 8.913485 5.130387 10.143098 6.331240 0.000000 2.057610 3.756616 5.444120 4.445507 6.739294 5.200894 5.406176 3.281294 7.902028 6.210605 7.036534 4.487668 9.120828 6.578306 8.376553 4.979384 9.334697 6.034580 1.101779 2.197626 5.835859 4.292159 5.123764 5.845041 6.308644 7.985603 6.946969 6.396752 3.911246 10.025557 7.518854 8.797769 4.860608 10.368328 6.657791 1.810190 0.000000 3.446210 4.159495 6.733470 5.567358 8.077585 6.883287 5.963132 4.211592 8.971174 7.802437 8.658448 6.562004 10.244207 8.367243 9.966281 7.222043 10.698675 8.106671 2.170509 1.105980 6.792613 5.738269 5.427037 6.087825 7.002015 8.802055 8.282778 8.242038 6.061410 10.991647 9.203872 10.530964 7.274671 11.735368 8.778821 2.554759 2.539980 0.000000 2.726107 4.039262 6.063635 4.655628 7.201518 6.450934 4.865632 3.641104 8.115260 7.599344 7.633042 6.103012 9.266898 8.330277 8.841470 6.989711 9.597079 8.063392 2.184432 1.103853 6.303110 4.631520 4.135558 5.224175 5.794635 8.086069 8.096423 7.222008 5.384146 10.042879 9.279840 9.339580 7.038863 10.579008 8.849555 3.107865 2.551384 1.789927 0.000000 2.797484 2.893418 5.524284 4.323864 6.806342 6.000203 4.437839 3.058223 7.532025 6.944656 7.549625 5.999827 8.797509 7.764569 8.807718 6.931218 9.375594 7.764494 2.181323 1.103004 5.452623 4.721952 3.929336 4.418583 5.506283 7.275732 7.254592 7.325866 5.551593 9.463455 8.598678 9.484048 7.220216 10.403107 8.597885 2.514360 3.110170 1.788608 1.796505 0.000000 0.4344337 0.2447800 0.1814883 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11576 LenP2D= 37094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.61D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 232 232 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.852616519033 -846.917407779391 -0.064791260358 -847.109462996060 -0.192055216669 -846.313785406094 0.795677589966 -847.154689916253 -0.840904510159 -847.233268811085 -0.078578894831 -847.234058603372 -0.000789792287 -847.234195214572 -0.000136611200 -847.234218014469 -0.000022799897 -847.234222362758 -0.000004348290 -847.234247169873 -0.000024807115 -847.234250746048 -0.000003576175 -847.234250104568 0.000000641480 -847.234250840680 -0.000000736112 -847.234250854163 -0.000000013483 -847.234250854932 -0.000000000769 -847.234250854958 -0.000000000026 -847.234250855008 -0.000000000050 -847.234250855 18 8.438111315942e+02 -5.014207618453e+03 1.802301063327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. 4.88627225e-02 -1.51297447e-01 5.70314650e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004992913 -0.003083798 0.019687737 0.016857813 0.007322641 -0.067326173 0.001296437 -0.001833381 -0.011322000 0.000439192 0.001086462 0.003626458 0.006222432 0.000853653 -0.008834629 0.001684797 -0.006157880 -0.006920263 -0.006412805 -0.008655537 -0.001610893 -0.023517724 -0.005666587 0.058490785 -0.000447928 -0.000548705 -0.003137603 -0.001529752 0.000176990 -0.002563507 0.003323484 0.000908077 0.004709132 0.002423880 -0.005003805 0.006467708 -0.007485678 -0.003219194 -0.007574924 -0.004217310 0.007419217 -0.006308772 -0.001524551 0.000618699 0.010127682 0.004435072 0.001666857 0.008431814 -0.009912995 -0.002328241 0.001937346 0.002191970 0.009470045 0.003272578 0.003704451 0.006744629 0.005889253 0.004698480 -0.006761502 -0.006644536 -0.002304680 -0.001241312 0.010538655 0.002946056 0.000086995 -0.011510557 0.004063225 -0.002926592 0.002420119 0.001257808 0.001808108 -0.004588111 -0.002956781 -0.000192051 0.001480440 0.002823612 -0.000107721 -0.004822819 -0.002392429 -0.001809943 -0.004335915 0.002631235 0.002029493 0.003147761 0.001049121 -0.000947378 0.001021310 -0.003460400 -0.001518509 -0.003354103 -0.001524299 0.003915387 -0.002703242 -0.001662371 0.000362656 0.004607967 0.002643763 0.001059295 0.004260242 -0.005237813 -0.001109670 0.001225187 0.001197566 0.005311056 0.001577454 0.003046298 -0.000071017 0.000163785 0.006375471 0.000959107 -0.003592899 0.005964650 0.002081929 0.000820936 -0.001088223 -0.001918139 0.005196161 -0.000608159 0.001219665 -0.001949567 0.067326173 0.009775124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.246010245868 -847.246018343410 -0.000008097541 -847.246018268901 0.000000074509 -847.246018368717 -0.000000099816 -847.246018376662 -0.000000007944 -847.246018378766 -0.000000002105 -847.246018378852 -0.000000000085 -847.246018378856 -0.000000000005 -847.246018379 8 8.428410501924e+02 -4.965537198223e+03 1.778594935642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801385 -18.754909 -10.021586 -9.953060 -9.921119 -9.917141 -9.915271 -9.912398 -9.906261 -9.905906 -9.905309 -9.903970 -9.902829 -9.902490 -9.902485 -9.901962 -9.899988 -9.899308 -9.892947 -9.889017 -1.000542 -0.924176 -0.787277 -0.769954 -0.741982 -0.702284 -0.682734 -0.673969 -0.669660 -0.669306 -0.612643 -0.601767 -0.560641 -0.546470 -0.538867 -0.534994 -0.512229 -0.484710 -0.464471 -0.457231 -0.449729 -0.421308 -0.415904 -0.413472 -0.403809 -0.393377 -0.392464 -0.387805 -0.383238 -0.372516 -0.371034 -0.368041 -0.352111 -0.349274 -0.343580 -0.334125 -0.326816 -0.321392 -0.317547 -0.312507 -0.307653 -0.301748 -0.296987 -0.290421 -0.285976 -0.281925 -0.252050 -0.227705 -0.225309 -0.222715 -0.220188 -0.209730 -0.048382 -0.041469 -0.037642 -0.029972 -0.024472 0.056188 0.085011 0.087420 0.092066 0.093046 0.094354 0.102936 0.113407 0.114204 0.121452 0.132190 0.135000 0.137426 0.137819 0.140667 0.145910 0.149701 0.157420 0.162078 0.167097 0.173335 0.174480 0.176398 0.185908 0.192043 0.198695 0.199258 0.211169 0.216477 0.218019 0.219511 0.229971 0.239857 0.246363 0.250202 0.260014 0.266805 0.271168 0.274975 0.275248 0.281782 0.286743 0.290469 0.300015 0.305143 0.311397 0.319348 0.328365 0.333971 0.337292 0.347180 0.349681 0.356049 0.358251 0.368819 0.370987 0.371231 0.377780 0.385023 0.393737 0.400544 0.403759 0.408566 0.412759 0.421087 0.426320 0.430180 0.434861 0.446994 0.449459 0.460300 0.464732 0.477376 0.488664 0.491818 0.506215 0.518824 0.527109 0.532578 0.549054 0.549774 0.569888 0.584529 0.594825 0.597617 0.610199 0.620882 0.629521 0.632789 0.647119 0.648427 0.683183 0.692608 0.703505 0.725275 0.734300 0.761285 0.762906 0.810080 0.813506 0.845683 0.861688 0.873017 0.882161 0.896862 0.904914 0.911238 0.921955 0.929019 0.934288 0.947469 0.958829 0.980521 0.987872 1.011514 1.029014 1.035311 1.053885 1.071068 1.076744 1.088993 1.090508 1.119029 1.119103 1.125423 1.135530 1.159476 1.172944 1.192616 1.199587 1.206604 1.240041 1.265958 1.280223 1.307598 1.349771 1.363922 1.424034 1.493415 1.527913 1.545766 1.719203 1.781560 22.292431 22.390066 22.452046 22.491886 22.551384 22.559074 22.561359 22.580058 22.615381 22.626856 22.645301 22.660470 22.675710 22.692430 22.701434 22.730140 22.776960 22.796864 41.519387 41.576239 29.115691 29.116763 15.956092 15.959599 15.956594 15.956378 15.954869 15.954869 15.955788 15.955571 15.956318 15.954665 15.955570 15.954427 15.955456 15.956310 15.954230 15.954548 15.956868 15.956224 2.483689 2.812536 1.440738 1.491726 1.460676 1.537712 1.518489 1.595351 1.613088 1.633218 1.510881 1.582191 1.439244 1.435646 1.482230 1.502205 1.454330 1.627599 1.015003 1.089185 1.194111 1.356622 1.297305 1.381222 1.457153 1.390538 1.359006 1.663937 1.326878 1.199411 1.255820 1.197648 1.328144 1.329203 1.211882 1.232756 1.162978 1.219148 1.121976 1.312679 1.321191 1.358267 1.389595 1.654439 1.467376 1.629074 2.335205 1.475281 1.244522 1.467616 1.657704 1.259272 1.863390 1.457900 1.483597 1.582146 1.568320 2.145260 1.248594 1.331770 1.364392 1.273096 1.307171 1.075571 1.392175 1.347607 1.220763 1.151381 1.135717 1.167773 1.236616 1.322128 1.135360 1.127127 1.375101 1.195555 1.239397 1.371889 1.210672 1.190953 1.267880 1.382996 1.410405 1.374725 1.572047 1.292082 1.071331 1.327364 1.337935 1.235482 1.312984 1.194894 1.229024 1.205171 1.687292 1.491088 1.439018 1.367883 1.396406 1.369684 1.467861 1.442613 1.547753 1.704026 1.555578 1.723187 1.645861 1.712643 1.632286 1.867490 1.599944 1.740243 1.989831 1.664159 1.751677 2.069774 1.930388 1.739365 1.933132 1.709450 1.891115 1.801333 1.920416 2.019227 2.231440 2.271447 1.978653 2.155032 2.107588 2.063613 1.987119 2.174180 2.040348 1.900631 2.287561 2.407484 1.994726 1.921325 2.144642 1.842272 2.107647 2.175447 2.062110 2.448375 2.938233 2.676339 2.388971 1.943859 2.194624 2.173044 2.502471 2.767191 2.510790 2.604192 2.410714 2.383961 2.602172 2.474120 2.746441 2.713109 2.863785 2.822503 2.980526 2.889891 2.932231 2.836371 2.808901 2.896502 2.866949 2.920907 2.978716 2.849208 3.002305 2.948783 3.013866 2.780820 2.733690 2.713044 2.739241 2.704962 2.640713 2.671343 2.670123 2.806189 2.684516 2.820327 2.630635 2.682612 2.860724 2.875218 2.762378 2.752030 2.856248 2.758950 2.875159 2.927215 2.990794 3.130655 5.065420 5.360759 57.409901 57.405236 57.405524 57.406349 57.410380 57.406021 57.406737 57.405207 57.380841 57.405863 57.394012 57.391009 57.396515 57.397896 57.400644 57.385125 57.382874 57.385730 105.848329 105.839079 8.428410501924D+02 PT4403.700S 2018-04-10T15:03:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.265026 -0.200037 -0.431013 -0.217844 0.537962 0.502310 -0.764468 0.227261 -0.465560 -0.423551 -0.379133 -0.414613 -0.232278 -0.234008 -0.248627 -0.274520 -0.249488 -0.251124 -0.256354 -0.689867 0.244760 0.253398 0.227441 0.229440 0.249752 0.242732 0.239351 0.249981 0.266178 0.228347 0.227085 0.227740 0.228845 0.231745 0.230815 0.229559 0.216045 0.222082 0.226126 0.258554 0.00000 -9.91714 -9.91527 -9.91240 -9.90626 -9.90591 -9.90531 -9.90397 -9.90283 -9.90249 -9.90248 -9.90196 -9.89999 -9.89931 -9.89295 -9.88902 -1.00054 -0.92418 -0.78728 -0.76995 -0.74198 -0.70228 -0.68273 -0.67397 -0.66966 -0.66931 -0.61264 -0.60177 -0.56064 -0.54647 -0.53887 -0.53499 -0.51223 -0.48471 -0.46447 -0.45723 -0.44973 -0.42131 -0.41590 -0.41347 -0.40381 -0.39338 -0.39246 -0.38780 -0.38324 -0.37252 -0.37103 -0.36804 -0.35211 -0.34927 -0.34358 -0.33413 -0.32682 -0.32139 -0.31755 -0.31251 -0.30765 -0.30175 -0.29699 -0.29042 -0.28598 -0.28192 -0.25205 -0.22770 -0.22531 -0.22271 -0.22019 -0.20973 -0.04838 -0.04147 -0.03764 -0.02997 -0.02447 0.05619 0.08501 0.08742 0.09207 0.09305 0.09435 0.10294 0.11341 0.11420 0.12145 0.13219 0.13500 0.13743 0.13782 0.14067 0.14591 0.14970 0.15742 0.16208 0.16710 0.17334 0.17448 0.17640 0.18591 0.19204 0.19870 0.19926 0.21117 0.21648 0.21802 0.21951 0.22997 0.23986 0.24636 0.25020 0.26001 0.26681 0.27117 0.27497 0.27525 0.28178 0.28674 0.29047 0.30002 0.30514 0.31140 0.31935 0.32837 0.33397 0.33729 0.34718 0.34968 0.35605 0.35825 0.36882 0.37099 0.37123 0.37778 0.38502 0.39374 0.40054 0.40376 0.40857 0.41276 0.42109 0.42632 0.43018 0.43486 0.44699 0.44946 0.46030 0.46473 0.47738 0.48866 0.49182 0.50622 0.51882 0.52711 0.53258 0.54905 0.54977 0.56989 0.58453 0.59483 0.59762 0.61020 0.62088 0.62952 0.63279 0.64712 0.64843 0.68318 0.69261 0.70350 0.72528 0.73430 0.76128 0.76291 0.81008 0.81351 0.84568 0.86169 0.87302 0.88216 0.89686 0.90491 0.91124 0.92196 0.92902 0.93429 0.94747 0.95883 0.98052 0.98787 1.01151 1.02901 1.03531 1.05388 1.07107 1.07674 1.08899 1.09051 1.11903 1.11910 1.12542 1.13553 1.15948 1.17294 1.19262 1.19959 1.20660 1.24004 1.26596 1.28022 1.30760 1.34977 1.36392 1.42403 1.49341 1.52791 1.54577 1.71920 1.78156 22.29243 22.39007 22.45205 22.49189 22.55138 22.55907 22.56136 22.58006 22.61538 22.62686 22.64530 22.66047 22.67571 22.69243 22.70143 22.73014 22.77696 22.79686 41.51939 41.57624 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 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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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13243 0.85924 0.95219 0.90364 1.00119 1.24313 1.16377 0.19569 0.46788 0.35448 1.13252 0.85915 0.97581 0.85202 1.27821 1.02633 1.07457 0.41979 0.37477 0.24557 1.17428 0.81390 0.71532 0.72251 0.85594 0.85595 0.92659 0.05772 0.05461 0.24101 1.17430 0.81399 0.72317 0.62721 0.83550 0.86686 0.92733 0.04808 0.05302 0.15940 1.17442 0.81387 0.75462 0.41020 0.88574 0.77495 0.91179 -0.14070 0.18667 -0.29411 1.17441 0.81388 0.75280 0.43625 0.79604 0.89800 0.88202 0.08988 -0.14409 -0.19438 1.17423 0.81426 0.72269 0.72437 0.93175 0.85740 0.91995 0.22636 0.15280 0.21143 1.17468 0.81377 0.80558 0.27531 0.88914 0.71840 0.81359 0.04289 0.16172 0.05232 1.17439 0.81403 0.75144 0.55972 0.90812 0.77916 0.92573 0.08873 0.23541 0.21821 1.17439 0.81402 0.75203 0.56035 0.79725 0.91789 0.89828 0.23017 0.04856 0.22402 1.17437 0.81399 0.75126 0.55517 0.91350 0.78235 0.92053 0.09437 0.22337 0.14795 1.17436 0.81400 0.74967 0.56314 0.80171 0.93273 0.88627 0.21775 0.10375 0.16853 1.17442 0.81414 0.75492 0.52555 0.91022 0.77211 0.92133 0.07113 0.23870 0.04603 1.17442 0.81413 0.75528 0.52529 0.78833 0.92876 0.88662 0.19837 0.08340 0.07390 1.17442 0.81412 0.75466 0.53157 0.90387 0.76948 0.93036 0.01263 0.21824 0.12943 1.17441 0.81411 0.75377 0.53381 0.79290 0.91557 0.89648 0.23361 -0.01893 0.16165 1.17442 0.81417 0.75464 0.53801 0.92249 0.77417 0.90598 0.14376 0.22884 -0.01125 1.17442 0.81416 0.75456 0.53860 0.79048 0.93400 0.87894 0.19544 0.12570 0.04056 1.17444 0.81419 0.75064 0.60554 0.67014 0.92732 0.97627 0.04675 0.11553 0.18005 1.17423 0.81440 0.72786 0.67523 0.90831 0.87647 0.93288 0.19068 0.14054 0.22685 0.51214 0.24074 0.51491 0.23459 0.51060 0.26425 0.50878 0.26518 0.50917 0.24386 0.51649 0.24877 0.51627 0.25191 0.51656 0.23970 0.51732 0.23338 0.51623 0.25876 0.51626 0.26022 0.51619 0.26019 0.51671 0.25938 0.51591 0.25624 0.51608 0.25698 0.50989 0.25182 0.51631 0.26246 0.50710 0.27552 0.50879 0.26594 0.50845 0.24164 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.273647 -0.238737 -0.417840 -0.228863 0.522550 0.495188 -0.735246 0.252584 -0.454951 -0.416965 -0.376847 -0.411901 -0.228540 -0.228502 -0.238781 -0.257395 -0.245228 -0.246871 -0.260883 -0.667448 0.247128 0.250509 0.225156 0.226040 0.246978 0.234736 0.231820 0.243732 0.249295 0.225010 0.223521 0.223624 0.223911 0.227854 0.226933 0.238292 0.221229 0.217378 0.225273 0.249905 0.00000 1.16442854e-01 -2.11529986e-01 5.59214331e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2960 -0.5377 1.4214 1.5482 -105.6924 -113.8690 -115.7268 1.3591 7.8751 0.8222 6.0704 -2.1062 -3.9641 1.3591 7.8751 0.8222 9.2823 51.7952 -5.7909 4.1500 -29.3595 15.4121 -33.0226 11.4387 -9.9416 4.2761 -4389.4329 -2491.0953 -737.4799 61.9355 20.7356 -9.1945 -131.8687 20.3698 -128.3991 -1302.9873 -944.0047 -556.2588 -35.9238 39.4491 38.5133 0 -847.2460184 5.235E-9 1.191E-5 4.5131626,-1.565945,-2.9472176,1.0104611,5.8549144,0.6112894 C01 [X(C18H20O2)] 0.1164429 -0.21153 0.5592143 @ 0.000018823 -0.000000767 0.000005852 -0.000012286 -0.000011972 0.000029452 0.000006701 0.000035817 0.000011603 -0.000032310 -0.000056465 -0.000010843 -0.000017722 -0.000003211 0.000010484 -0.000000747 -0.000002870 0.000010689 0.000003768 0.000020096 0.000016146 0.000007181 0.000019714 -0.000057455 -0.000009827 -0.000010331 0.000012678 -0.000007122 -0.000005783 -0.000003884 0.000004782 0.000001978 -0.000001321 0.000001636 0.000008227 -0.000010439 0.000008840 -0.000001644 0.000012726 -0.000002774 -0.000005593 0.000000664 -0.000008094 -0.000002661 -0.000004749 -0.000006249 0.000012003 -0.000020423 0.000011377 -0.000000587 0.000010984 0.000000351 -0.000010937 -0.000003711 0.000000878 -0.000002081 -0.000015500 0.000001312 -0.000002015 0.000009386 0.000006957 -0.000004973 -0.000006002 0.000008332 0.000011483 0.000004454 -0.000005457 -0.000006817 0.000001471 0.000006146 0.000002330 0.000009867 0.000011440 -0.000005393 0.000003793 -0.000003615 -0.000002608 0.000009403 -0.000000909 -0.000001802 0.000003985 -0.000001686 0.000001301 -0.000006207 -0.000002009 0.000003185 -0.000009008 0.000000702 -0.000004546 0.000013513 -0.000002588 -0.000006603 -0.000004042 0.000006388 -0.000000870 0.000000832 -0.000002758 0.000006152 -0.000010394 0.000005825 -0.000002416 0.000006494 -0.000002080 -0.000004038 -0.000009694 0.000004968 0.000003191 0.000002337 0.000005381 0.000011740 0.000002922 -0.000008636 0.000006875 -0.000011187 0.000006247 0.000010646 -0.000006584 -0.000001165 0.000002247 0.000001709 248.19139999999987 AuxInfo=1/0/N:20,7,19,17,18,13,15,14,16,9,11,10,12,4,5,6,3,8,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.1/rA:40OO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s4;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s1;s19;s3;s4;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000291936 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,7,19,17,18,13,15,14,16,9,11,10,12,4,5,6,3,8,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.1/rA:40OO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s4;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s1;s19;s3;s4;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16862.inp" -scrdir="/scratch/" chk=000291936-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 000291936 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000252 0.000063 0.103978 0.027336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.442305e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1496.8552116883 240 560 240 72 72 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,7,19,17,18,13,15,14,16,9,11,10,12,4,5,6,3,8,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.1/rA:40OO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s4;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s1;s19;s3;s4;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335619 0.000000 3.587237 3.018822 0.000000 2.413881 2.472458 1.566675 0.000000 4.831052 4.468561 1.536905 2.554082 0.000000 3.753105 3.451733 1.537582 2.600219 2.533654 0.000000 3.377576 3.105923 2.582772 1.551500 3.026417 3.967095 0.000000 1.398484 1.253015 2.529409 1.525948 3.892700 3.018488 2.490966 0.000000 5.928523 5.160292 2.565379 3.547346 1.417399 3.670894 3.494636 4.821900 0.000000 4.952362 4.198972 2.541752 3.861206 3.270632 1.419068 5.076174 4.120937 4.049060 0.000000 5.256220 5.455911 2.573718 3.243504 1.419238 3.079460 3.825046 4.640527 2.437842 3.914007 0.000000 3.407120 3.931360 2.600970 3.027367 3.475598 1.418378 4.555946 3.231031 4.798443 2.435296 3.528881 0.000000 7.140439 6.542105 3.871261 4.745849 2.463440 4.847165 4.543205 6.123741 1.414008 5.158504 2.821559 5.850518 0.000000 5.696752 5.175280 3.854398 5.031492 4.525473 2.465433 6.366255 5.107535 5.349106 1.410838 4.900461 2.821460 6.336935 0.000000 6.587237 6.774487 3.873690 4.517938 2.461105 4.413846 4.796761 5.977412 2.818003 5.053253 1.411680 4.859945 2.442759 5.963501 0.000000 4.416673 4.960235 3.893535 4.423079 4.676181 2.462463 5.960057 4.419443 5.938321 2.813398 4.597894 1.414326 6.913806 2.440170 5.800393 0.000000 7.428038 7.246516 4.387653 5.146515 2.850849 5.153844 5.106680 6.618688 2.449459 5.590560 2.451295 5.881284 1.413207 6.611798 1.415173 6.860399 0.000000 5.477132 5.509570 4.390792 5.264997 5.112959 2.854734 6.746230 5.237849 6.176438 2.447963 5.194589 2.453182 7.131449 1.414939 6.299289 1.412437 7.190814 0.000000 1.497659 2.770386 4.844960 3.805574 6.207860 4.814151 4.635046 2.462200 7.253129 5.807350 6.700477 4.395916 8.524662 6.358957 8.054506 5.099100 8.881887 6.051872 0.000000 2.491325 3.354761 5.762368 4.518293 7.052816 6.037603 4.880981 3.237918 7.944393 7.051551 7.625464 5.776841 9.191014 7.734956 8.911379 6.591470 9.628495 7.534121 1.531123 0.000000 4.015919 2.735173 1.108085 2.151494 2.152120 2.146233 2.757715 2.721002 2.605448 2.651868 3.454306 3.404676 4.016733 4.037789 4.611339 4.568665 4.840733 4.828335 5.083754 5.871724 0.000000 2.398923 3.319334 2.205636 1.104190 2.829085 2.881509 2.172997 2.146129 4.020227 4.278077 3.004910 2.844274 5.026086 5.289435 4.250804 4.212701 5.124133 5.269002 3.895822 4.686758 3.078863 0.000000 3.243252 3.410648 3.544656 2.200115 4.038682 4.789450 1.104662 2.728884 4.551331 5.984032 4.647098 5.148634 5.502278 7.206430 5.575728 6.529263 5.958134 7.446566 4.378069 4.342031 3.764815 2.511640 0.000000 3.882861 2.893473 2.830879 2.196934 3.383417 4.248924 1.104979 2.747881 3.520078 5.131181 4.462650 5.068962 4.655290 6.474634 5.399701 6.426600 5.486487 7.037588 4.935967 5.071899 2.549791 3.095109 1.791097 0.000000 4.273327 4.127320 2.836972 2.194191 2.674625 4.289321 1.102817 3.460379 2.952383 5.361908 3.304847 4.919448 3.745841 6.676660 4.023762 6.327404 4.218335 7.094288 5.622510 5.907451 3.134542 2.521611 1.789366 1.792933 0.000000 6.021646 4.842257 2.759102 3.721014 2.176327 3.931725 3.508403 4.765506 1.097239 4.142613 3.432872 5.207816 2.177836 5.499194 3.915238 6.342774 3.441595 6.472388 7.222324 7.816196 2.337221 4.441925 4.579814 3.187818 3.178160 0.000000 5.549971 4.384720 2.716212 4.172868 3.263928 2.175852 5.127580 4.506078 3.653784 1.097180 4.166793 3.429766 4.760486 2.173917 5.166055 3.910574 5.422659 3.439880 6.407427 7.516586 2.437931 4.779051 6.122347 4.981707 5.355326 3.532380 0.000000 4.798486 5.399221 2.777776 3.206325 2.180759 2.883988 4.096572 4.447392 3.433811 3.891779 1.096448 2.876365 3.917730 4.679231 2.173228 3.873301 3.441081 4.675851 6.213436 7.246133 3.827098 2.673085 4.771467 4.870545 3.766319 4.341949 4.417393 0.000000 2.789862 3.921594 2.837592 2.701957 3.650547 2.188050 4.190529 2.948494 5.043955 3.436921 3.531294 1.095371 6.048703 3.916501 4.853993 2.165885 5.975212 3.435330 3.913729 5.225294 3.769025 2.181554 4.593587 4.887839 4.563653 5.522564 4.347021 2.725919 0.000000 8.019563 7.217409 4.742617 5.608275 3.452459 5.760454 5.220477 6.924605 2.178059 5.934939 3.917546 6.851116 1.096011 7.116403 3.438271 7.899106 2.179425 8.022041 9.364590 9.946955 4.691574 5.987247 6.158861 5.159405 4.419455 2.504141 5.379957 5.013677 7.086508 0.000000 6.693697 5.950524 4.716766 5.986064 5.290901 3.453942 7.240750 6.033661 5.917294 2.175348 5.725216 3.917402 6.833163 1.095972 6.669138 3.435813 7.177419 2.180997 7.272605 8.621993 4.729207 6.321648 8.125506 7.240572 7.530841 5.972173 2.499617 5.610251 5.012443 7.503306 0.000000 7.130954 7.592083 4.748074 5.265794 3.450790 5.104500 5.612885 6.696355 3.914058 5.771898 2.175546 5.298875 3.437114 6.516794 1.096077 6.100852 2.179821 6.668554 8.595668 9.487195 5.581915 4.804483 6.279070 6.322559 4.837847 5.011296 6.008943 2.497928 5.202652 4.346079 7.235325 0.000000 4.664137 5.615191 4.774073 5.059007 5.519787 3.450527 6.596802 4.973374 6.845711 3.909577 5.259768 2.175706 7.766029 3.435898 6.408293 1.096209 7.581972 2.178085 5.214009 6.720731 5.523204 4.663429 7.033198 7.164361 6.973665 7.311787 5.006757 4.382288 2.482941 8.788413 4.345472 6.558177 0.000000 8.470236 8.327816 5.483456 6.204134 3.946652 6.214672 6.076175 7.691058 3.443920 6.593049 3.444853 6.896218 2.181502 7.546694 2.183361 7.814092 1.095805 8.114090 9.936299 10.656595 5.914836 6.132162 6.871522 6.450660 5.120840 4.348002 6.397370 4.345744 6.973124 2.514430 8.053431 2.514366 8.495864 0.000000 6.358208 6.461881 5.486481 6.331776 6.168173 3.950565 7.827308 6.228250 7.207987 3.442543 6.167299 3.447174 8.105559 2.183707 7.195277 2.181779 8.105565 1.095832 6.789947 8.298936 5.901112 6.289479 8.500304 8.120086 8.180129 7.508238 4.346325 5.603170 4.338112 8.981052 2.517186 7.475018 2.513990 8.979325 0.000000 2.122068 2.440045 4.795025 4.050520 6.271994 4.604122 4.971151 2.574642 7.254292 5.369837 6.907055 4.332433 8.595413 5.838924 8.300266 4.898853 9.061567 5.632650 1.103989 2.190456 4.861728 4.349493 4.906319 5.082693 5.991622 7.115070 5.918778 6.481042 4.122540 9.395108 6.655482 8.913485 5.130387 10.143098 6.331240 0.000000 2.057610 3.756616 5.444120 4.445508 6.739294 5.200894 5.406176 3.281294 7.902028 6.210605 7.036534 4.487668 9.120828 6.578306 8.376553 4.979384 9.334697 6.034579 1.101779 2.197626 5.835859 4.292159 5.123765 5.845041 6.308643 7.985603 6.946969 6.396751 3.911245 10.025557 7.518853 8.797769 4.860608 10.368329 6.657791 1.810190 0.000000 3.446210 4.159495 6.733469 5.567358 8.077585 6.883287 5.963132 4.211592 8.971174 7.802437 8.658448 6.562005 10.244207 8.367243 9.966281 7.222043 10.698675 8.106671 2.170508 1.105981 6.792613 5.738269 5.427037 6.087825 7.002015 8.802055 8.282779 8.242038 6.061410 10.991647 9.203872 10.530964 7.274671 11.735368 8.778821 2.554760 2.539981 0.000000 2.726106 4.039261 6.063634 4.655628 7.201517 6.450934 4.865632 3.641103 8.115260 7.599343 7.633041 6.103012 9.266897 8.330276 8.841469 6.989711 9.597078 8.063391 2.184430 1.103852 6.303109 4.631519 4.135558 5.224175 5.794634 8.086069 8.096423 7.222008 5.384146 10.042879 9.279839 9.339580 7.038863 10.579008 8.849555 3.107865 2.551384 1.789927 0.000000 2.797484 2.893417 5.524283 4.323864 6.806341 6.000203 4.437838 3.058223 7.532024 6.944655 7.549624 5.999827 8.797508 7.764568 8.807718 6.931218 9.375593 7.764493 2.181323 1.103004 5.452622 4.721951 3.929336 4.418583 5.506283 7.275732 7.254592 7.325866 5.551593 9.463455 8.598677 9.484048 7.220216 10.403107 8.597884 2.514361 3.110171 1.788609 1.796505 0.000000 C18H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,7,19,17,18,13,15,14,16,9,11,10,12,4,5,6,3,8,2,1/E:(4,5)(6,7,8,9)(10,11,12,13)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.3,19.1/rA:40OO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s1s2s4;s5;s6;s5;s6;s9;s10;s11;s12;s13s15;s14s16;s1;s19;s3;s4;s7;s7;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4344337 0.2447800 0.1814883 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11576 LenP2D= 37094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.61D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.879154699530 -846.891549901092 -0.012395201562 -847.076167186529 -0.184617285437 -846.554268905552 0.521898280977 -847.203022485007 -0.648753579455 -847.244608379403 -0.041585894396 -847.246064714514 -0.001456335111 -847.246104038294 -0.000039323780 -847.246113105218 -0.000009066924 -847.245954903819 0.000158201398 -847.245957423116 -0.000002519297 -847.245955150025 0.000002273091 -847.245957992575 -0.000002842550 -847.245958090528 -0.000000097953 -847.245958092536 -0.000000002008 -847.245958092702 -0.000000000166 -847.245958092763 -0.000000000060 -847.245958093 17 8.428413517937e+02 -4.965537598643e+03 1.778595077068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 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= 810000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.28D+02 6.83D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.16D+02 2.63D+00. 120 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 3.86D-01 5.18D-02. 120 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.16D-04 8.68D-04. 72 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.61D-08 1.58D-05. 6 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 2.24D-12 8.68D-08. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.18D-15 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 561 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.570 -22.719 190.551 11.319 -8.054 170.068 335.271 -47.804 313.337 35.152 -26.730 386.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5122.600S 2018-04-10T15:24:35.000+02:00 -18.80138 -18.75491 -10.02158 -9.95305 -9.92112 -9.91714 -9.91527 -9.91239 -9.90627 -9.90591 -9.90531 -9.90398 -9.90282 -9.90249 -9.90248 -9.90195 -9.89998 -9.89930 -9.89295 -9.88902 -1.00054 -0.92417 -0.78728 -0.76995 -0.74198 -0.70228 -0.68273 -0.67397 -0.66966 -0.66931 -0.61264 -0.60177 -0.56064 -0.54647 -0.53887 -0.53499 -0.51223 -0.48471 -0.46447 -0.45722 -0.44973 -0.42130 -0.41590 -0.41347 -0.40381 -0.39338 -0.39246 -0.38780 -0.38324 -0.37252 -0.37103 -0.36805 -0.35211 -0.34927 -0.34358 -0.33413 -0.32682 -0.32139 -0.31754 -0.31250 -0.30765 -0.30175 -0.29699 -0.29042 -0.28597 -0.28192 -0.25205 -0.22771 -0.22531 -0.22271 -0.22019 -0.20973 -0.04838 -0.04147 -0.03764 -0.02997 -0.02447 0.05620 0.08502 0.08742 0.09206 0.09306 0.09435 0.10297 0.11340 0.11421 0.12146 0.13218 0.13500 0.13742 0.13782 0.14066 0.14590 0.14970 0.15741 0.16207 0.16709 0.17334 0.17448 0.17640 0.18592 0.19205 0.19870 0.19926 0.21118 0.21648 0.21802 0.21951 0.22996 0.23986 0.24636 0.25020 0.26002 0.26681 0.27117 0.27499 0.27525 0.28179 0.28674 0.29048 0.29999 0.30515 0.31142 0.31936 0.32837 0.33397 0.33728 0.34716 0.34969 0.35605 0.35827 0.36884 0.37100 0.37122 0.37778 0.38504 0.39372 0.40055 0.40377 0.40856 0.41275 0.42112 0.42636 0.43019 0.43488 0.44700 0.44946 0.46033 0.46474 0.47738 0.48867 0.49182 0.50620 0.51884 0.52713 0.53259 0.54908 0.54977 0.56989 0.58454 0.59482 0.59762 0.61019 0.62090 0.62953 0.63277 0.64710 0.64840 0.68316 0.69259 0.70353 0.72527 0.73427 0.76133 0.76292 0.81011 0.81353 0.84573 0.86166 0.87300 0.88216 0.89686 0.90493 0.91124 0.92196 0.92902 0.93427 0.94747 0.95885 0.98053 0.98786 1.01152 1.02898 1.03531 1.05386 1.07107 1.07675 1.08899 1.09050 1.11903 1.11912 1.12542 1.13553 1.15947 1.17295 1.19261 1.19958 1.20660 1.24006 1.26596 1.28023 1.30761 1.34977 1.36391 1.42403 1.49342 1.52792 1.54579 1.71921 1.78155 22.29243 22.39007 22.45205 22.49190 22.55138 22.55907 22.56137 22.58006 22.61539 22.62686 22.64530 22.66047 22.67571 22.69243 22.70144 22.73015 22.77696 22.79687 41.51939 41.57624 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.273689 -0.238738 -0.417492 -0.228959 0.522688 0.495040 -0.735183 0.252477 -0.455209 -0.416965 -0.376906 -0.411598 -0.228531 -0.228595 -0.238755 -0.257333 -0.245226 -0.246818 -0.260613 -0.667599 0.247072 0.250482 0.225156 0.226025 0.246959 0.234778 0.231763 0.243765 0.249150 0.225011 0.223542 0.223633 0.223886 0.227854 0.226901 0.238248 0.221158 0.217392 0.225303 0.249929 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 O C C C C C C C C C C C C C C C C C C -0.273689 -0.238738 -0.170420 0.021523 0.522688 0.495040 -0.037043 0.252477 -0.220431 -0.185201 -0.133142 -0.162449 -0.003520 -0.005054 -0.015122 -0.033447 -0.017373 -0.019917 0.198793 0.025024 0.00000 -1.25069129e-01 -1.24370791e-01 -5.83033507e-01 2.17569778e+02 -2.27192420e+01 1.90551087e+02 1.13190796e+01 -8.05436711e+00 1.70067968e+02 -18.1162 -9.9164 -0.0004 0.0005 0.0006 6.4503 14.0146 22.7246 33.4843 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3271 21.4571 33.4473 38.8223 41.9788 60.5351 79.4333 104.7491 132.2760 169.6385 191.5239 216.4158 229.6544 244.3082 252.5782 269.3098 284.9615 315.4557 357.4031 402.2503 404.3237 411.4837 472.1722 491.7491 539.6668 584.6420 613.7736 617.3759 627.1763 667.1947 702.1241 706.4592 710.7665 750.0803 760.9428 778.6700 808.8204 825.4991 850.0885 851.6066 853.3670 862.9347 915.6584 920.3750 942.6240 974.9190 976.3521 990.5082 991.3112 993.0343 994.8432 1010.4697 1027.0647 1029.2411 1044.5820 1065.4600 1078.0119 1081.4983 1093.6080 1105.9229 1123.4066 1155.6625 1171.4406 1172.6131 1188.9395 1190.6024 1194.7854 1204.4758 1245.0892 1274.2528 1275.7892 1308.7732 1321.2325 1337.8011 1346.9292 1355.8278 1379.7791 1383.5980 1384.8690 1386.9967 1438.6144 1440.9617 1455.0619 1462.9045 1473.4921 1478.3172 1481.2410 1484.5051 1484.6841 1590.8368 1592.3676 1608.9136 1613.9211 1637.0428 2987.3797 2991.0813 2994.6163 3029.9909 3038.2257 3085.3641 3086.2329 3091.3308 3098.3162 3114.8714 3116.5299 3117.7865 3120.8069 3122.6942 3133.4366 3136.9288 3143.8588 3147.3033 3161.8927 3162.3007 3.2536 3.5371 4.0391 4.0089 3.5861 4.7140 5.5401 4.2600 3.6972 3.5386 2.0631 2.5453 1.4767 2.1509 2.5374 2.4884 4.2339 3.2498 4.4811 2.8025 2.8195 3.4877 3.5854 3.4149 3.3393 5.1362 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