Gaussian 09 GINC-KIMIK2026 CBGUSER 000171197 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 368.2091999999997 0 1 AuxInfo=1/0/N:22,28,26,27,11,10,17,24,13,25,12,23,14,18,19,21,15,20,16,9,5,8,2,7,3,6,4,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,26.1/rA:44OOOOO1O1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s9;s2s10;s11;s12s13;s3s13;s4s14;s5s9;s15;s16s18;s6s19;s7s18;s17;s20;s21s23;s8s23;s24;s25;s26s27;s10;s10;s11;s11;s12;s1;s2;s22;s22;s22;s3;s4;s26;s27;s28;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20491.inp" -scrdir="/scratch/" chk=000171197.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000171197 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 16 16 16 16 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 17 18 18 19 20 21 22 22 22 23 23 24 25 26 26 27 27 28 9 34 12 35 15 39 16 40 17 20 21 25 44 10 11 17 12 29 30 13 31 32 14 33 14 15 16 18 19 22 19 21 20 23 24 36 37 38 24 25 26 27 28 41 28 42 43 1.4254 0.9727 1.428 0.9727 1.3678 0.9704 1.3684 0.969 1.23 1.2248 1.2248 1.3635 0.9688 1.5232 1.5303 1.5033 1.5299 1.0989 1.1001 1.51 1.0992 1.093 1.5138 1.0938 1.4062 1.4053 1.4062 1.399 1.4001 1.5048 1.3922 1.4773 1.4776 1.4772 1.477 1.092 1.0923 1.0944 1.3964 1.4 1.4 1.3952 1.3951 1.0867 1.3935 1.0868 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 12 15 16 25 1 1 1 10 10 11 9 9 9 12 12 29 9 9 9 13 13 31 2 2 2 10 10 14 11 11 14 12 12 13 3 3 13 4 4 14 5 5 9 15 15 19 16 16 18 6 6 19 7 7 18 17 17 17 36 36 37 20 20 24 21 21 23 8 8 23 24 24 28 25 25 28 26 26 27 1 2 3 4 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 34 35 39 40 44 10 11 17 11 17 17 12 29 30 29 30 30 13 31 32 31 32 32 10 14 33 14 33 33 14 15 15 13 16 16 13 18 18 14 19 19 9 22 22 19 21 21 18 20 20 19 23 23 18 24 24 36 37 38 37 38 38 24 25 25 23 26 26 23 27 27 28 41 41 28 42 42 27 43 43 108.4337 108.0634 109.3999 111.8084 110.799 108.2829 109.4218 104.4975 111.1285 110.786 112.4329 112.3397 111.6583 109.1974 109.5352 109.9141 103.856 114.4706 108.6991 108.7178 107.3614 111.4745 105.7135 107.3968 111.6057 105.905 113.3131 110.5733 107.812 122.0873 118.3287 119.5581 121.295 119.5258 119.0924 118.0979 121.1191 120.7807 117.8862 121.2047 120.9088 121.6393 121.633 116.7276 119.7772 119.6695 120.5529 119.8424 119.6508 120.5068 120.5346 120.4346 119.0307 120.5206 120.4562 119.0232 111.5551 109.9379 108.9124 110.2115 107.5917 108.5465 120.4419 119.6378 119.9203 120.4436 119.6372 119.9192 123.0641 116.9605 119.9754 119.9803 121.3275 118.6923 120.1021 120.4243 119.4736 120.1028 119.9295 119.9676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 34 34 34 35 35 35 39 39 40 40 44 44 1 1 1 11 11 11 17 17 17 1 1 1 10 10 10 17 17 17 1 1 10 10 11 11 9 9 9 29 29 29 30 30 30 9 9 31 31 32 32 2 2 10 10 33 33 11 11 15 15 11 11 14 14 12 12 13 13 3 3 13 13 4 4 14 14 5 5 5 9 9 9 15 15 21 21 15 15 19 19 16 16 18 18 6 6 19 19 7 7 18 18 20 20 25 25 20 20 24 24 21 21 23 23 8 8 23 23 24 24 41 41 25 25 42 42 1 1 1 2 2 2 3 3 4 4 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 9 9 9 12 12 12 15 15 16 16 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 10 11 17 10 14 33 13 18 14 19 23 27 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 5 22 5 22 5 22 2 14 33 2 14 33 2 14 33 14 15 14 15 14 15 13 16 13 16 13 16 12 16 12 16 3 18 3 18 4 19 4 19 19 21 19 21 18 20 18 20 36 37 38 36 37 38 16 20 16 20 7 24 7 24 6 23 6 23 24 25 24 25 23 26 23 26 21 26 21 26 8 27 8 27 28 41 28 41 28 42 28 42 27 43 27 43 26 43 26 43 -51.325 -172.5916 66.8044 -75.4233 49.3378 166.4002 -46.2584 133.1967 10.9159 -169.2704 -0.1711 179.8842 -178.5038 57.9804 -56.2943 -58.2977 178.1865 63.9118 67.4539 -56.0619 -170.3367 161.6769 41.6667 -72.9514 42.1479 -77.8623 167.5197 -82.6819 157.3079 42.6899 -121.3194 58.5752 -4.913 174.9816 120.1047 -60.0007 169.4135 45.6894 -75.4773 -65.8923 170.3836 49.2168 47.6114 -76.1127 162.7205 -15.1921 166.6682 105.5608 -72.5789 -139.1039 42.7564 -139.414 44.0051 -18.0252 165.3939 104.6837 -71.8972 2.8475 179.4429 -179.035 -2.4396 -0.8556 179.6875 -179.0437 1.4993 -1.5527 178.6331 -178.2093 1.9765 -179.4719 0.3063 -0.0314 179.7467 179.6711 -0.2604 -0.5209 179.5476 138.8358 -98.5867 20.2259 -41.0589 81.5187 -159.6688 -0.4625 179.4685 179.7614 -0.3077 0.3151 -179.6539 -179.9085 0.1225 0.1982 -179.7482 -179.7328 0.3207 179.9082 -0.0954 -0.1453 179.8511 -179.9162 0.0509 0.0529 -179.98 -0.0357 179.9973 179.9679 0.0009 0.0326 179.9757 -179.971 -0.0279 -179.95 0.0345 0.0173 -179.9982 179.9833 -0.0369 0.0368 -179.9834 -0.0085 179.9878 -179.9934 0.003 -0.0186 179.9851 -179.9986 0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 20100 NPrTT= 104832 LenC2= 16581 LenP2D= 51899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.87D-05 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00386 0.00449 0.00647 0.00733 0.00806 0.01066 0.01081 0.01334 0.01357 0.01403 0.01647 0.01657 0.01768 0.01813 0.01839 0.01908 0.01997 0.02077 0.02111 0.02124 0.02137 0.02157 0.02159 0.02165 0.02285 0.02313 0.02714 0.02919 0.03463 0.04183 0.04554 0.04873 0.04900 0.05610 0.05886 0.06537 0.07133 0.07340 0.07482 0.07773 0.08073 0.08259 0.09163 0.09380 0.10147 0.10850 0.14462 0.15565 0.15855 0.15995 0.16000 0.16010 0.16031 0.16107 0.16195 0.16334 0.16552 0.17200 0.19609 0.20431 0.21461 0.22167 0.23618 0.23637 0.24341 0.24463 0.24729 0.24934 0.24975 0.24995 0.25062 0.25101 0.25316 0.26500 0.27689 0.28391 0.28838 0.29903 0.30399 0.31000 0.31634 0.31997 0.32082 0.33197 0.33520 0.33686 0.33793 0.33989 0.34297 0.34394 0.34433 0.34543 0.34551 0.35028 0.35193 0.35222 0.35249 0.36330 0.39441 0.40025 0.40570 0.41497 0.41556 0.42309 0.43577 0.44373 0.45219 0.45509 0.45908 0.45992 0.46706 0.48113 0.49781 0.50412 0.52480 0.52643 0.52922 0.53206 0.55391 0.63800 0.70573 0.85596 0.87013 0.90632 0.92806 RFO step: Lambda=-1.04635120D-07. 1 2 0.00041146 0.00000013 0.00000016 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.80436 1.87597 2.83558 1.87495 2.64175 1.87403 2.60909 1.91961 2.38081 2.45273 2.40239 2.59089 1.97376 2.90618 2.90814 2.95751 2.90369 2.08670 2.09495 2.87903 2.09732 2.09194 2.88613 2.08590 2.65906 2.70054 2.71319 2.69190 2.70148 2.86632 2.73102 2.84037 2.80665 2.77432 2.82661 2.08507 2.09387 2.08065 2.69105 2.72257 2.66412 2.68427 2.67769 2.06638 2.65727 2.06685 2.06983 1.90499 1.91073 1.93514 1.89694 1.85078 1.93975 1.81971 1.85352 1.91834 1.94950 1.97803 1.94406 1.93225 1.87581 1.89148 1.92244 1.89747 1.97492 1.85105 1.88930 1.94024 1.94090 1.86161 1.92133 1.93325 1.78230 1.98977 1.91083 1.91503 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0.00009 0.00002 -0.00013 -0.00008 -0.00008 -0.00003 0.00003 -0.00003 0.00011 0.00005 -0.00004 0.00002 -0.00009 -0.00003 2.80434 1.87595 2.83544 1.87496 2.64176 1.87396 2.60906 1.91958 2.38079 2.45271 2.40236 2.59085 1.97382 2.90616 2.90819 2.95747 2.90372 2.08666 2.09492 2.87898 2.09728 2.09190 2.88610 2.08590 2.65909 2.70043 2.71312 2.69188 2.70151 2.86623 2.73098 2.84031 2.80658 2.77432 2.82656 2.08504 2.09387 2.08061 2.69101 2.72258 2.66411 2.68423 2.67764 2.06638 2.65724 2.06684 2.06981 1.90503 1.91071 1.93522 1.89692 1.85072 1.93972 1.81981 1.85350 1.91832 1.94951 1.97802 1.94400 1.93230 1.87580 1.89145 1.92248 1.89749 1.97489 1.85114 1.88923 1.94009 1.94104 1.86163 1.92135 1.93324 1.78237 1.98984 1.91079 1.91490 2.12183 2.07442 2.08691 2.12144 2.06192 2.09773 2.08846 2.07706 2.11755 2.07873 2.10270 2.10151 2.09261 2.13401 2.05536 2.07517 2.10094 2.10706 2.08328 2.10656 2.09315 2.12961 2.07178 2.08178 2.14064 2.08787 2.05463 1.94344 1.91374 1.91515 1.88256 1.92544 1.88221 2.12017 2.08230 2.08066 2.10632 2.07510 2.10164 2.12248 2.07059 2.09011 2.09166 2.06671 2.12481 2.09201 2.06347 2.12770 2.11018 2.08990 2.08309 -0.95705 -3.02290 1.16656 -1.00656 1.21023 -3.03486 0.18373 -2.97378 -0.30256 2.86248 0.01435 -3.12657 -3.07440 1.10289 -0.96712 -1.06897 3.10831 1.03830 1.14221 -0.96370 -3.03370 2.93542 0.80408 -1.18820 0.85500 -1.27635 3.01456 -1.34005 2.81179 0.81951 -1.95313 1.13681 0.16421 -3.02903 2.34252 -0.85073 2.93489 0.75008 -1.40224 -1.21858 2.87979 0.72747 0.85521 -1.32960 2.80127 -0.35229 2.78015 1.72852 -1.42221 -2.48315 0.64930 -2.41387 0.79723 -0.23538 2.97571 1.91470 -1.15739 0.03385 3.10454 -3.09853 -0.02785 0.08094 -3.04436 -3.06961 0.08828 -0.09269 3.02547 3.11742 -0.04760 3.08642 -0.04829 -0.07136 3.07711 -3.10173 0.01842 0.06362 -3.09942 2.45417 -1.74696 0.31733 -0.63447 1.44759 -2.77131 -0.00475 -3.12507 3.12993 0.00961 -0.08685 3.06515 3.06175 -0.06943 0.06461 -3.07066 -3.09855 0.04937 3.10046 -0.02950 -0.04724 3.10598 -3.05924 0.06545 0.07227 -3.08623 -0.01483 -3.13926 3.11514 -0.00929 0.00560 -3.13667 -3.12462 0.01630 -3.12819 0.00952 -0.00345 3.13425 3.13036 -0.00643 -0.01058 3.13582 0.00943 -3.13650 -3.12814 0.00911 -0.00231 -3.13958 3.13430 -0.00297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000015 0.002654 0.000411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.705223e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 17 18 18 19 20 21 22 22 22 23 23 24 25 26 26 27 27 28 9 34 12 35 15 39 16 40 17 20 21 25 44 10 11 17 12 29 30 13 31 32 14 33 14 15 16 18 19 22 19 21 20 23 24 36 37 38 24 25 26 27 28 41 28 42 43 1.484 0.9927 1.5005 0.9922 1.398 0.9917 1.3807 1.0158 1.2599 1.2979 1.2713 1.371 1.0445 1.5379 1.5389 1.565 1.5366 1.1042 1.1086 1.5235 1.1099 1.107 1.5273 1.1038 1.4071 1.4291 1.4358 1.4245 1.4296 1.5168 1.4452 1.5031 1.4852 1.4681 1.4958 1.1034 1.108 1.101 1.424 1.4407 1.4098 1.4205 1.417 1.0935 1.4062 1.0937 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 12 15 16 25 1 1 1 10 10 11 9 9 9 12 12 29 9 9 9 13 13 31 2 2 2 10 10 14 11 11 14 12 12 13 3 3 13 4 4 14 5 5 9 15 15 19 16 16 18 6 6 19 7 7 18 17 17 17 36 36 37 20 20 24 21 21 23 8 8 23 24 24 28 25 25 28 26 26 27 1 2 3 4 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 34 35 39 40 44 10 11 17 11 17 17 12 29 30 29 30 30 13 31 32 31 32 32 10 14 33 14 33 33 14 15 15 13 16 16 13 18 18 14 19 19 9 22 22 19 21 21 18 20 20 19 23 23 18 24 24 36 37 38 37 38 38 24 25 25 23 26 26 23 27 27 28 41 41 28 42 42 27 43 43 109.148 109.4766 110.8752 108.6868 106.0418 111.1396 104.2615 106.1991 109.913 111.6984 113.333 111.3864 110.7098 107.4758 108.3741 110.1479 108.717 113.1546 106.0572 108.2489 111.1676 111.2052 106.6627 110.0838 110.767 102.1181 114.0052 109.4826 109.7231 121.575 118.8507 119.5722 121.5496 118.1405 120.1898 119.6607 119.0072 121.3255 119.1065 120.4725 120.4069 119.9007 122.27 117.7601 118.8973 120.3754 120.7261 119.3652 120.6948 119.9289 122.0186 118.7036 119.2765 122.6495 119.6264 117.721 111.3494 109.6523 109.7286 107.8638 110.3191 107.8426 121.4763 119.303 119.2173 120.6856 118.8946 120.4127 121.6087 118.6386 119.7526 119.8419 118.4156 121.7421 119.8623 118.2303 121.9068 120.9065 119.7423 119.3508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 34 34 34 35 35 35 39 39 40 40 44 44 1 1 1 11 11 11 17 17 17 1 1 1 10 10 10 17 17 17 1 1 10 10 11 11 9 9 9 29 29 29 30 30 30 9 9 31 31 32 32 2 2 10 10 33 33 11 11 15 15 11 11 14 14 12 12 13 13 3 3 13 13 4 4 14 14 5 5 5 9 9 9 15 15 21 21 15 15 19 19 16 16 18 18 6 6 19 19 7 7 18 18 20 20 25 25 20 20 24 24 21 21 23 23 8 8 23 23 24 24 41 41 25 25 42 1 1 1 2 2 2 3 3 4 4 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 9 9 9 12 12 12 15 15 16 16 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 10 11 17 10 14 33 13 18 14 19 23 27 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 5 22 5 22 5 22 2 14 33 2 14 33 2 14 33 14 15 14 15 14 15 13 16 13 16 13 16 12 16 12 16 3 18 3 18 4 19 4 19 19 21 19 21 18 20 18 20 36 37 38 36 37 38 16 20 16 20 7 24 7 24 6 23 6 23 24 25 24 25 23 26 23 26 21 26 21 26 8 27 8 27 28 41 28 41 28 42 28 42 27 43 27 43 26 43 26 -54.8241 -173.1874 66.8517 -57.6732 69.3334 -173.8864 10.586 -170.3351 -17.3403 164.0163 0.7949 -179.1697 -176.1456 63.1922 -55.4076 -61.2487 178.0892 59.4893 65.4447 -55.2174 -173.8173 168.1692 46.0441 -68.1032 48.9697 -73.1554 172.6974 -76.7988 161.0761 46.9289 -111.9099 65.1358 9.4083 -173.546 134.2182 -48.7361 168.1585 42.9819 -80.345 -69.818 165.0054 41.6786 49.0007 -76.176 160.4972 -20.1574 159.3087 99.0647 -81.4692 -142.2467 37.2194 -138.2942 45.6838 -13.481 170.497 109.7153 -66.3068 1.9174 177.859 -177.545 -1.6033 4.6408 -174.4162 -175.8822 5.0608 -5.299 173.3454 178.6229 -2.7328 176.863 -2.7361 -4.074 176.3269 -177.7061 1.0794 3.6682 -177.5463 140.6204 -100.0841 18.1913 -36.3507 82.9449 -158.7798 -0.2999 -179.0948 179.2978 0.5029 -4.9816 175.6557 175.4267 -3.936 3.6715 -175.9056 -177.5499 2.873 177.6654 -1.6541 -2.7434 177.9372 -175.2754 3.7619 4.1073 -176.8554 -0.8177 -179.8404 178.5023 -0.5204 0.293 -179.7428 -179.042 0.9222 -179.2432 0.5381 -0.2032 179.5781 179.3639 -0.3639 -0.6014 179.6708 0.5384 -179.7068 -179.2355 0.5193 -0.1302 -179.886 179.5873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2091999999997 AuxInfo=1/0/N:22,28,26,27,11,10,17,24,13,25,12,23,14,18,19,21,15,20,16,9,5,8,2,7,3,6,4,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,26.1/rA:44OOOOO1O1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s9;s2s10;s11;s12s13;s3s13;s4s14;s5s9;s15;s16s18;s6s19;s7s18;s17;s20;s21s23;s8s23;s24;s25;s26s27;s10;s10;s11;s11;s12;s1;s2;s22;s22;s22;s3;s4;s26;s27;s28;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.766037 0.000000 5.060503 5.963756 0.000000 6.423861 2.606865 5.519020 0.000000 3.283301 4.093846 5.686637 5.091312 0.000000 8.453901 5.047709 5.985526 2.522152 7.201066 0.000000 7.502457 7.299206 2.519387 5.988032 7.627586 5.342910 0.000000 10.800067 7.583570 7.498980 5.082189 9.592751 2.563067 6.003377 0.000000 1.425363 3.747786 4.270762 5.096036 2.390141 7.105710 6.558466 9.468018 0.000000 2.390362 2.384526 5.055863 4.285866 2.717351 6.563030 7.071396 9.051129 1.523158 0.000000 2.413321 4.206647 2.768803 4.928866 3.471297 6.506366 5.121597 8.670453 1.530309 2.518383 0.000000 3.764958 1.427955 4.923959 2.794539 2.903858 5.146762 6.511159 7.676275 2.536144 1.529890 2.995473 0.000000 3.757589 3.647343 2.378268 3.660115 3.844798 5.014041 4.201081 7.162565 2.556661 2.885869 1.510049 2.545753 0.000000 4.252692 2.433661 3.664512 2.376920 3.642238 4.202735 5.019333 6.603078 2.917909 2.542717 2.552223 1.513838 1.406249 0.000000 4.911658 4.786080 1.367799 4.151751 5.036095 4.763221 2.796504 6.534413 3.837121 4.282181 2.503775 3.828515 1.405254 2.429394 0.000000 5.658787 2.896580 4.151227 1.368352 4.705190 2.797146 4.764624 5.230546 4.315610 3.835010 3.828206 2.523351 2.424443 1.406206 2.783689 0.000000 2.316112 4.392532 4.864421 5.433924 1.230014 7.420797 7.033884 9.758045 1.503296 2.490999 2.521408 3.067967 3.283791 3.516623 4.440664 4.763161 0.000000 6.167982 5.032195 2.409589 3.674854 5.857589 3.599897 2.349615 5.160379 4.985256 5.152474 3.802587 4.328445 2.438079 2.815182 1.399029 2.416232 5.487569 0.000000 6.480167 4.250798 3.672350 2.411983 5.716126 2.349954 3.600040 4.353660 5.176699 4.973330 4.318725 3.819274 2.809572 2.441349 2.414546 1.400057 5.619418 1.392183 0.000000 7.933613 5.177238 4.901446 2.842240 6.947551 1.224830 4.118081 2.877852 6.613080 6.294095 5.796249 5.009039 4.287015 3.787413 3.772988 2.487990 6.981938 2.491943 1.477550 0.000000 7.397719 6.470034 2.839457 4.904282 7.189966 4.118069 1.224842 4.923337 6.299799 6.585853 4.988024 5.805779 3.784733 4.292428 2.487164 3.774668 6.761777 1.477343 2.492335 2.893240 0.000000 2.865751 5.854480 4.944102 6.648562 2.391410 8.382842 7.160428 10.555445 2.561070 3.879306 3.089667 4.486395 4.047528 4.642134 4.895445 5.826320 1.504788 6.040230 6.438008 7.802604 7.112933 0.000000 8.926018 6.585496 5.130770 4.318220 8.105159 2.348515 3.602283 2.429372 7.655825 7.515253 6.637897 6.331994 5.176560 4.987646 4.301466 3.824514 8.025004 2.902623 2.546333 1.477237 2.494295 8.662638 0.000000 8.700968 7.115791 4.315163 5.133821 8.206592 3.602283 2.348559 3.688379 7.527163 7.634866 6.312998 6.652209 4.983905 5.181243 3.823243 4.302976 7.933498 2.545848 2.903102 2.494485 1.476996 8.371209 1.396396 0.000000 10.277847 7.603740 6.504890 5.189822 9.307696 2.794625 4.767946 1.363466 8.987310 8.759209 8.018425 7.496418 6.542601 6.239479 5.701335 4.974381 9.316671 4.302400 3.824405 2.487494 3.777179 9.978004 1.399989 2.420768 0.000000 9.884329 8.505856 5.186933 6.507969 9.483814 4.767900 2.794790 4.155077 8.767256 8.963735 7.475245 8.031971 6.236232 6.547433 4.973323 5.702853 9.158588 3.823964 4.302884 3.777392 2.487281 9.467403 2.420760 1.399995 2.792990 0.000000 11.291537 8.913347 7.108215 6.548148 10.445781 4.188630 4.999028 2.351752 10.043221 9.933489 8.956694 8.738865 7.535087 7.408079 6.523502 6.220454 10.374198 5.157880 4.966778 3.769400 4.270569 10.908377 2.420447 2.793609 1.395248 2.416251 0.000000 11.114811 9.311137 6.545080 7.111315 10.524513 4.998981 4.188657 3.635531 9.945657 10.024047 8.719095 8.973075 7.404289 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0.000000 7.594999 7.509581 2.592133 6.144693 7.753283 5.518239 0.000000 10.893288 7.653381 7.571754 5.106957 9.610446 2.504227 6.100064 0.000000 1.484005 3.848740 4.348758 5.127192 2.449995 7.197738 6.654664 9.487227 0.000000 2.492686 2.489202 5.152986 4.345152 2.789666 6.724574 7.251642 9.143543 1.537882 0.000000 2.386580 4.269768 2.860365 4.986674 3.632746 6.658682 5.270606 8.751842 1.538924 2.519031 0.000000 3.853503 1.500526 5.005533 2.833617 3.036647 5.267923 6.659409 7.728988 2.539593 1.536568 3.004295 0.000000 3.773934 3.705901 2.444126 3.713759 4.001266 5.158078 4.340015 7.231133 2.556021 2.911837 1.523519 2.561535 0.000000 4.305734 2.491843 3.723576 2.428206 3.775250 4.339697 5.156772 6.662209 2.909505 2.569634 2.558535 1.527273 1.407116 0.000000 4.926375 4.861722 1.397956 4.214598 5.178016 4.905743 2.915253 6.602424 3.850305 4.337924 2.542531 3.866272 1.429065 2.450918 0.000000 5.739131 2.928774 4.231371 1.380671 4.808635 2.906924 4.915874 5.265118 4.325713 3.883922 3.874358 2.542118 2.464394 1.435759 2.834596 0.000000 2.438750 4.523034 4.917480 5.409722 1.259868 7.352620 6.971634 9.607968 1.565047 2.567914 2.593365 3.098038 3.273188 3.484675 4.396000 4.700098 0.000000 6.217203 5.139518 2.432031 3.748882 5.954904 3.729816 2.436625 5.210324 5.005982 5.242518 3.864114 4.390206 2.487592 2.866132 1.424492 2.481623 5.389566 0.000000 6.560859 4.326714 3.745535 2.439625 5.791205 2.436106 3.729537 4.364084 5.197429 5.055428 4.389262 3.863233 2.867547 2.486512 2.471322 1.429560 5.515360 1.445196 0.000000 8.025107 5.271786 4.968185 2.889293 6.995411 1.297930 4.223212 2.880044 6.636758 6.392142 5.873770 5.069774 4.352629 3.849433 3.832152 2.533210 6.853785 2.536981 1.485217 0.000000 7.454365 6.608091 2.864020 5.001658 7.276358 4.250734 1.271291 4.991370 6.338588 6.703716 5.076113 5.892262 3.860245 4.368929 2.540415 3.864367 6.652715 1.503059 2.562713 2.954198 0.000000 3.071799 5.929273 4.794536 6.464415 2.434850 8.059500 6.775736 10.113652 2.638443 3.964984 3.097903 4.451884 3.880607 4.468298 4.629341 5.580582 1.516794 5.672323 6.089585 7.402873 6.696021 0.000000 8.993573 6.665056 5.178099 4.353597 8.144037 2.381239 3.680550 2.454786 7.669204 7.602714 6.708786 6.380598 5.231435 5.034593 4.348866 3.859179 7.878411 2.925026 2.548294 1.468107 2.537575 8.218098 0.000000 8.767966 7.226761 4.353528 5.203180 8.277670 3.683944 2.394489 3.736016 7.561076 7.744341 6.400587 6.725132 5.054200 5.246978 3.876878 4.368426 7.810635 2.566738 2.939704 2.523190 1.495776 7.936485 1.424043 0.000000 10.388231 7.708548 6.589773 5.248745 9.369244 2.799301 4.863690 1.371039 9.037578 8.883340 8.128854 7.579867 6.637257 6.324870 5.789256 5.041144 9.198196 4.365656 3.862297 2.510263 3.850369 9.554273 1.440721 2.471131 0.000000 9.956103 8.623868 5.229600 6.584427 9.565477 4.840223 2.809461 4.211939 8.814840 9.085034 7.577206 8.115538 6.318249 6.623094 5.037480 5.777636 9.045988 3.853012 4.349294 3.811210 2.502546 9.032657 2.459270 1.409791 2.841291 0.000000 11.407887 9.037133 7.192292 6.629166 10.528895 4.219166 5.071690 2.400884 10.110374 10.075883 9.082507 8.841179 7.643282 7.508739 6.619854 6.306827 10.270143 5.224939 5.022792 3.810624 4.336238 10.483326 2.474776 2.840824 1.420453 2.456002 0.000000 11.207227 9.429546 6.607827 7.187329 10.608044 5.044751 4.225345 3.685834 10.004209 10.156098 8.834832 9.065177 7.499677 7.626455 6.299597 6.603771 10.195004 5.012527 5.207497 4.303711 3.807453 10.244231 2.835778 2.446097 2.446234 1.416970 1.406165 0.000000 2.786096 2.797289 6.199512 4.911066 2.623042 7.409227 8.289372 9.880493 2.187576 1.104234 3.487492 2.156400 3.957563 3.485560 5.386253 4.685518 2.784395 6.244689 5.947324 7.211968 7.717863 4.256183 8.488122 8.713792 9.720635 10.072660 10.958834 11.106782 0.000000 2.675985 2.658501 5.225209 4.709280 3.871666 7.041645 7.387311 9.406995 2.148964 1.108601 2.719174 2.182549 3.173589 2.964136 4.510091 4.227523 3.505691 5.454840 5.336651 6.672635 6.877435 4.774259 7.835152 7.932109 9.117277 9.242757 10.278842 10.325672 1.798326 0.000000 2.442813 4.536679 3.107064 5.515759 4.509133 7.198573 5.599397 9.245698 2.131879 2.819567 1.109855 3.527110 2.184957 3.159199 3.014258 4.436052 3.490338 4.348787 4.929076 6.396564 5.482887 4.005639 7.181841 6.819686 8.596636 7.945775 9.511374 9.218505 3.790076 2.567419 0.000000 2.667173 5.303722 2.589691 5.782132 3.914115 7.210429 5.047990 9.156597 2.158866 3.466515 1.107007 3.953863 2.183266 3.396780 2.721181 4.586615 2.717394 4.093151 4.865919 6.316943 5.085417 2.627070 6.987043 6.498315 8.420794 7.561726 9.263185 8.880609 4.317473 3.751190 1.778151 0.000000 4.289002 2.040927 5.592440 2.919615 2.470937 5.311314 7.093284 7.782575 2.951670 2.170437 3.646360 1.103811 3.210431 2.165365 4.429275 2.875042 2.936497 4.825144 4.179050 5.250500 6.289928 4.291477 6.598599 7.036533 7.727686 8.428865 9.020189 9.317821 2.372161 3.071841 4.360114 4.424116 0.000000 0.992721 5.082458 6.043803 6.894154 3.251302 9.138325 8.505142 11.479927 2.038188 2.641354 3.266847 4.092736 4.535302 4.840952 5.777349 6.256727 2.660011 7.006045 7.210747 8.642674 8.300063 3.438521 9.697213 9.566607 11.062946 10.793914 12.140027 12.011259 2.519124 2.898755 3.353918 3.594592 4.389098 0.000000 4.982065 0.992181 5.986142 3.108890 4.944790 5.506069 7.492415 7.880837 4.022900 2.660587 4.263029 2.056403 3.769807 2.757154 4.867574 3.246924 4.985807 5.211362 4.521380 5.495981 6.640934 6.353376 6.811421 7.295829 7.872823 8.658669 9.154178 9.490706 3.108942 2.403668 4.286936 5.354381 2.881568 5.162065 0.000000 2.692645 6.462562 4.794106 7.195529 3.255340 8.808342 6.981793 10.835029 2.773166 4.257914 3.094217 5.015464 4.203694 5.007003 4.896327 6.223835 2.176383 6.100506 6.685859 8.064485 7.058125 1.103372 8.811785 8.400857 10.192873 9.439989 11.063891 10.720447 4.583933 4.874023 3.771389 2.436843 5.043297 3.150293 6.747569 0.000000 3.774055 6.056431 4.079542 6.152589 3.029397 7.438128 5.826770 9.340712 3.083477 4.371408 3.048104 4.557887 3.504353 4.216584 3.957693 5.154308 2.158433 4.897444 5.431525 6.688382 5.789033 1.108027 7.376845 7.016355 8.703982 8.054854 9.561164 9.267787 4.856863 5.149310 4.047085 2.425739 4.424388 4.313284 6.479179 1.787515 0.000000 3.875551 6.584683 5.792603 7.082621 2.582738 8.653837 7.606402 10.686387 3.538227 4.714281 4.174993 5.148059 4.867534 5.301197 5.596971 6.321835 2.154167 6.528637 6.853959 8.080641 7.512902 1.101035 8.906024 8.679580 10.185219 9.755294 11.118023 10.918172 4.800346 5.610950 5.083315 3.722613 4.782248 4.020470 7.110440 1.809259 1.785388 0.000000 4.362983 6.060049 0.991692 6.024045 5.672826 6.876352 3.539844 8.455190 3.851937 4.793544 2.346300 4.944833 2.486533 3.877865 1.981346 4.672096 4.569219 3.263489 4.445211 5.768996 3.844365 4.425200 6.097682 5.326707 7.520595 6.205676 8.160341 7.585135 5.814706 4.788851 2.408598 1.964558 5.593211 5.341937 5.919477 4.231958 3.885366 5.475942 0.000000 6.130474 1.702057 5.991126 1.015814 4.894481 3.576146 6.859784 6.050728 4.793444 3.764261 4.890741 2.300516 3.836966 2.444766 4.624524 1.958785 5.179049 4.427038 3.260949 3.870874 5.781926 6.404829 5.324246 6.111341 6.229808 7.502766 7.607679 8.148769 4.202746 4.087958 5.341278 5.797945 2.443336 6.376700 2.291892 7.097652 6.265651 7.015125 6.254218 0.000000 9.980003 9.171460 5.024624 7.315641 9.837436 5.798167 2.453324 5.305281 8.948497 9.372872 7.618993 8.547849 6.508241 7.027005 5.130957 6.366265 9.199450 4.166539 4.958883 4.677663 2.675626 9.039706 3.438497 2.156475 3.934569 1.093483 3.454368 2.198593 10.392865 9.500182 7.935494 7.473636 8.907731 10.865730 9.164264 9.341974 8.037324 9.781844 5.967762 8.189442 0.000000 12.440075 9.848941 8.285093 7.381856 11.453597 4.852629 6.146202 2.605975 11.120508 11.025655 10.131645 9.741076 8.674518 8.461567 7.690339 7.200921 11.255308 6.285685 5.982232 4.672681 5.429836 11.493520 3.455556 3.934338 2.164180 3.457306 1.093728 2.190728 11.878356 11.232360 10.562910 10.334124 9.881196 13.151089 9.979131 12.105139 10.575172 12.095971 9.251610 8.354335 4.375754 0.000000 12.130604 10.506862 7.379274 8.282117 11.605197 6.115596 4.879238 4.563146 10.968558 11.177958 9.751935 10.123591 8.466796 8.667811 7.210817 7.681170 11.153746 5.984915 6.275635 5.399006 4.680068 11.121607 3.931079 3.436753 3.435862 2.178855 2.164914 1.095306 12.143652 11.329935 10.107207 9.734127 10.384627 12.959638 10.546518 11.559304 10.116735 11.786320 8.347001 9.241322 2.535731 2.521251 0.000000 10.128884 6.687010 7.202813 4.126381 8.758269 1.551203 6.069536 1.044471 8.702987 8.269535 8.077953 6.818723 6.559670 5.851254 6.103442 4.425814 8.823667 4.779658 3.718412 2.272152 4.864461 9.433677 2.425111 3.840933 1.939615 4.627703 3.246869 4.385743 8.959834 8.558036 8.593496 8.558416 6.842259 10.664958 6.959788 10.184606 8.731829 9.998466 8.028702 5.055259 5.697950 3.614237 5.358054 0.000000 0.3678261 0.1046350 0.0884027 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= 297 297 297 297 297 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20100 NPrTT= 104832 LenC2= 16572 LenP2D= 51626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.03D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 296 296 296 296 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1371.29040032839 -1371.36251850401 -0.072118175628 -1371.09177305032 0.270745453694 -1370.03863844866 1.053134601658 -1370.03889635416 -0.000257905495 -1369.26182537341 0.777070980748 -1369.82609741700 -0.564272043595 -1357.03338169504 12.792715721960 -1369.20915790640 -12.175776211360 -1371.68856833198 -2.479410425573 -1371.65386099753 0.034707334447 -1371.63756799000 0.016293007528 -1371.80767511738 -0.170107127380 -1371.80804092153 -0.000365804146 -1371.80883702346 -0.000796101933 -1371.80893163196 -0.000094608494 -1371.80894148703 -0.000009855073 -1371.80894697494 -0.000005487912 -1371.80894801565 -0.000001040709 -1371.80894817517 -0.000000159523 -1371.80894820066 -0.000000025490 -1371.80894820288 -0.000000002216 -1371.80894820355 -0.000000000668 -1371.80894820351 0.000000000033 -1371.80894820382 -0.000000000310 -1371.80894820 25 1.367839803079e+03 -8.531942585910e+03 3.131335473006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 983040000 MDV= 982839883 LenX= 982839883 LenY= 982742098 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. -2.24166105e+00 8.10376871e-01 1.56071125e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 8 8 8 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 1 1 -0.012764684 0.032835696 0.021244560 0.000774096 -0.033257756 0.000533446 0.009297392 0.020460172 0.009975455 0.031707121 -0.003906163 -0.009045001 -0.003061525 -0.039393714 -0.024433715 0.015199181 -0.083047763 -0.008916344 0.004272352 0.067107416 0.005997878 0.036520060 0.001918717 -0.003034727 0.014981392 -0.017992071 0.008550080 0.005736512 -0.000814739 -0.000656667 -0.001920880 -0.002815860 0.006781628 -0.008483974 0.018595823 -0.004526826 -0.009755904 -0.011926019 -0.001629536 -0.011513154 0.018354656 0.000776640 -0.005069401 -0.010485371 -0.005823956 -0.010953891 -0.012220539 -0.000833599 0.006692727 0.029717990 -0.007863931 0.004327414 0.013584252 0.005256542 0.013497306 -0.017402277 0.000284607 -0.004143690 0.066871703 0.006975546 0.004014517 -0.038329910 -0.004117774 -0.011386892 -0.000682431 -0.005785821 -0.022128911 -0.007028600 0.000940807 0.002667900 0.009165755 0.000099266 0.010145840 -0.012632894 -0.002051019 -0.001913443 0.013759036 0.001456220 0.018316009 0.004546433 -0.001158216 0.005348640 -0.000014116 -0.000465321 -0.002419680 -0.002654425 -0.007695434 0.005366448 0.004277652 0.005367504 -0.004036958 0.003014578 0.005163854 -0.001898906 0.007843229 -0.003716096 -0.006241203 -0.003905810 -0.005471177 -0.014574866 -0.008923107 0.001226491 0.005814675 -0.000897786 0.016955369 0.000651201 0.006426080 0.005989450 0.005975645 0.005949835 -0.002326186 0.000329216 -0.000950294 -0.006163659 -0.015288117 0.011817270 -0.006159566 -0.021076395 -0.012657606 0.006793640 -0.006425850 0.004115818 0.001005543 0.002248099 -0.006022689 -0.000770028 0.005078178 0.002812409 -0.000202868 -0.033903595 -0.015212579 0.001472943 0.083047763 0.016333985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1371.85718350546 -1371.85719061834 -0.000007112880 -1371.85719527686 -0.000004658519 -1371.85719906378 -0.000003786927 -1371.85720308781 -0.000004024028 -1371.85721426101 -0.000011173200 -1371.85721988406 -0.000005623046 -1371.85722312171 -0.000003237652 -1371.85722253175 0.000000589954 -1371.85718483105 0.000037700708 -1371.85745767103 -0.000272839982 -1371.85746826032 -0.000010589290 -1371.85746807738 0.000000182940 -1371.85746828633 -0.000000208949 -1371.85746829153 -0.000000005197 -1371.85746829314 -0.000000001616 -1371.85746829340 -0.000000000264 -1371.85746829336 0.000000000040 -1371.85746829334 0.000000000027 -1371.85746829 19 1.365620384550e+03 -8.455599007111e+03 3.094552342262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 983040000 MDV= 982839883 LenX= 982839883 LenY= 982742098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816221 -18.813672 -18.809653 -18.794648 -18.789188 -18.774380 -18.762851 -18.749745 -10.025059 -10.011346 -9.999712 -9.998423 -9.997206 -9.995336 -9.993025 -9.980143 -9.960052 -9.952455 -9.951440 -9.946455 -9.945032 -9.941290 -9.928447 -9.927435 -9.924579 -9.922806 -9.915346 -9.911198 -0.998265 -0.995388 -0.992384 -0.975968 -0.972729 -0.966858 -0.944923 -0.940660 -0.822997 -0.796049 -0.779729 -0.736260 -0.732423 -0.707221 -0.701734 -0.690335 -0.682421 -0.634677 -0.627718 -0.605387 -0.595499 -0.576958 -0.561394 -0.549202 -0.537622 -0.520979 -0.508899 -0.489018 -0.480648 -0.475000 -0.470382 -0.466610 -0.461665 -0.443252 -0.441405 -0.439209 -0.422556 -0.414694 -0.413142 -0.410134 -0.405861 -0.397662 -0.394737 -0.385974 -0.383028 -0.375296 -0.369860 -0.368289 -0.359148 -0.356566 -0.353603 -0.351606 -0.344345 -0.342334 -0.338881 -0.334501 -0.330682 -0.325925 -0.319574 -0.309292 -0.298610 -0.291628 -0.284709 -0.279339 -0.270369 -0.253612 -0.241986 -0.232134 -0.212427 -0.207375 -0.201337 -0.196834 -0.134521 -0.109740 -0.084368 -0.066431 -0.038120 -0.010693 0.005142 0.009366 0.011800 0.020355 0.037379 0.058102 0.073808 0.078260 0.082355 0.093079 0.095072 0.103816 0.107441 0.112022 0.119588 0.124448 0.131087 0.133622 0.138178 0.143125 0.147836 0.151694 0.154795 0.162034 0.168236 0.173237 0.178645 0.181999 0.188071 0.192360 0.197087 0.202589 0.204370 0.214759 0.218379 0.223572 0.225206 0.232801 0.235024 0.246285 0.247663 0.248817 0.254000 0.266569 0.269377 0.278301 0.282030 0.296851 0.297863 0.300441 0.303555 0.308024 0.317295 0.319825 0.333425 0.336318 0.339303 0.345386 0.352194 0.356354 0.360962 0.365588 0.366406 0.369079 0.375942 0.376747 0.380234 0.384209 0.386654 0.388527 0.398119 0.400952 0.404712 0.408250 0.415183 0.424797 0.428202 0.439733 0.448285 0.466004 0.469521 0.473137 0.481961 0.485469 0.487673 0.500398 0.506951 0.508385 0.511887 0.518186 0.527491 0.528928 0.537574 0.545971 0.556891 0.566895 0.576512 0.581795 0.587297 0.597901 0.604784 0.610047 0.628994 0.632068 0.656763 0.662937 0.674199 0.688043 0.701919 0.725853 0.727996 0.741174 0.748763 0.757816 0.771361 0.780748 0.783401 0.804687 0.810463 0.812107 0.821131 0.832873 0.836848 0.845301 0.850908 0.857549 0.872683 0.884820 0.889070 0.895577 0.907515 0.925561 0.931609 0.938690 0.951742 0.967431 0.973483 0.984627 0.992228 1.009905 1.015263 1.026669 1.032147 1.062125 1.067799 1.081656 1.082410 1.090996 1.101077 1.105901 1.114775 1.124802 1.135648 1.143208 1.165679 1.182188 1.183051 1.199334 1.205037 1.224548 1.237499 1.247124 1.263088 1.276088 1.295516 1.302655 1.357499 1.430626 1.440037 1.459065 1.649350 1.659282 1.667760 1.713920 1.744871 1.759118 1.779712 1.802179 22.235987 22.417132 22.436143 22.505658 22.526390 22.557367 22.566422 22.573597 22.599999 22.604456 22.625472 22.640087 22.651483 22.668684 22.702434 22.724494 22.735847 22.741935 22.787747 22.810301 41.460784 41.496964 41.509107 41.516537 41.537874 41.545102 41.553506 41.575894 29.118021 29.116057 29.117475 29.116582 29.115486 29.115726 29.116725 29.116635 15.956040 15.958991 15.954498 15.958527 15.954526 15.954619 15.954423 15.955266 15.952810 15.954638 15.951827 15.952741 15.952531 15.954924 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0.21162 0.21729 1.17436 0.81406 0.75280 0.55429 0.93037 0.91931 0.77202 0.15836 0.04158 0.24211 1.17443 0.81410 0.75790 0.53120 0.93869 0.92332 0.73619 0.08505 -0.00349 0.23368 0.50847 0.24240 0.50900 0.26111 0.50462 0.21483 0.51173 0.23739 0.50948 0.16174 0.48397 0.16129 0.48107 0.16347 0.50348 0.23268 0.50027 0.24336 0.50401 0.23192 0.48486 0.14297 0.45242 0.14592 0.50976 0.19928 0.51029 0.22900 0.51511 0.24761 0.43534 0.17780 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O O O 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 H H -0.438608 -0.466749 -0.352913 -0.349531 -0.189737 -0.286339 -0.161964 -0.392439 0.158042 -0.556944 -0.658017 -0.228954 0.180740 0.074131 -0.114143 -0.073259 0.186240 0.186925 0.235805 -0.001686 -0.236972 -0.794601 0.009757 0.327397 0.138060 -0.427289 -0.359260 -0.191067 0.249127 0.229896 0.280555 0.250882 0.328779 0.354741 0.355462 0.263844 0.256373 0.264072 0.372168 0.401663 0.290959 0.260709 0.237277 0.386869 0.00000 -2.85001100e+00 9.18374743e-01 1.15841367e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2440 2.3343 2.9444 8.1605 -135.7693 -180.2957 -157.5081 3.0151 -7.5012 -10.7234 22.0884 -22.4380 0.3496 3.0151 -7.5012 -10.7234 -18.1517 2.2531 35.0543 -28.6813 84.7020 26.7486 -5.3695 -3.7447 17.9266 24.9789 -10293.8405 -3001.4278 -737.0255 358.4551 -16.6019 -70.4947 8.6845 56.3648 -34.9817 -2522.3668 -2167.1236 -554.9074 -183.8151 31.0720 -38.6510 0 -1371.8574683 5.647E-9 2.745E-5 16.422196,-16.6820953,0.2598993,2.2416834,-5.5769708,-7.972571 C01 [X(C20H16O8)] -2.850011 0.9183747 1.1584137 @ -0.000006123 -0.000014620 -0.000001905 -0.000003231 0.000063199 -0.000052953 -0.000032487 0.000040578 0.000025103 -0.000040221 -0.000002973 0.000016836 0.000002058 0.000005714 0.000013581 -0.000004152 -0.000004543 0.000006413 -0.000006949 -0.000018377 0.000025261 0.000032947 0.000020185 0.000025078 -0.000022664 -0.000018564 -0.000025373 -0.000049926 0.000010664 0.000018037 0.000035636 0.000018669 -0.000011462 0.000029629 -0.000060198 0.000046886 0.000010078 0.000081061 -0.000002273 0.000033264 -0.000050349 0.000009552 -0.000002660 -0.000099721 -0.000013279 -0.000047897 0.000016815 -0.000018503 0.000018525 0.000035751 -0.000020874 -0.000003781 0.000033218 0.000027633 0.000058962 -0.000008549 -0.000032742 -0.000018720 0.000034107 0.000105895 -0.000019227 -0.000012640 -0.000101506 -0.000033285 -0.000041315 -0.000007254 -0.000042931 -0.000006894 -0.000025179 0.000011825 -0.000006932 0.000025882 0.000022176 0.000012647 0.000006081 0.000029841 -0.000020852 0.000001547 -0.000011923 0.000004241 0.000008000 -0.000008173 0.000002753 0.000000098 0.000019237 0.000003601 0.000001855 -0.000000995 0.000005770 -0.000014740 0.000012295 -0.000004069 -0.000012429 -0.000010988 -0.000014896 0.000001677 0.000002773 0.000009893 0.000001227 0.000011638 0.000012279 -0.000008164 0.000005655 0.000012805 0.000008561 0.000013649 -0.000007875 -0.000008987 0.000002760 -0.000001180 -0.000001323 0.000015720 -0.000004151 0.000006779 0.000037631 -0.000001568 -0.000024164 0.000010530 0.000004366 0.000015302 -0.000007112 -0.000003940 -0.000001392 -0.000007930 -0.000009416 0.000007061 -0.000007593 -0.000005142 0.000000310 -0.000027863 -0.000009554 -0.000020156 368.2091999999997 AuxInfo=1/0/N:22,28,26,27,11,10,17,24,13,25,12,23,14,18,19,21,15,20,16,9,5,8,2,7,3,6,4,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,26.1/rA:44OOOOO1O1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s9;s2s10;s11;s12s13;s3s13;s4s14;s5s9;s15;s16s18;s6s19;s7s18;s17;s20;s21s23;s8s23;s24;s25;s26s27;s10;s10;s11;s11;s12;s1;s2;s22;s22;s22;s3;s4;s26;s27;s28;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000171197 EM64L-G09RevD.01 25-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H16O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 368.2091999999997 0 1 AuxInfo=1/0/N:22,28,26,27,11,10,17,24,13,25,12,23,14,18,19,21,15,20,16,9,5,8,2,7,3,6,4,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,26.1/rA:44OOOOO1O1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s9;s2s10;s11;s12s13;s3s13;s4s14;s5s9;s15;s16s18;s6s19;s7s18;s17;s20;s21s23;s8s23;s24;s25;s26s27;s10;s10;s11;s11;s12;s1;s2;s22;s22;s22;s3;s4;s26;s27;s28;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24578.inp" -scrdir="/scratch/" chk=000171197-Freq.chk nprocshared=4 mem=7GB #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 000171197 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 16 16 16 16 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000108 0.000029 0.016634 0.004021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.872841e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2623.5687796424 312 736 312 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2091999999997 AuxInfo=1/0/N:22,28,26,27,11,10,17,24,13,25,12,23,14,18,19,21,15,20,16,9,5,8,2,7,3,6,4,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,26.1/rA:44OOOOO1O1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s9;s2s10;s11;s12s13;s3s13;s4s14;s5s9;s15;s16s18;s6s19;s7s18;s17;s20;s21s23;s8s23;s24;s25;s26s27;s10;s10;s11;s11;s12;s1;s2;s22;s22;s22;s3;s4;s26;s27;s28;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.966968 0.000000 5.095143 6.070215 0.000000 6.538665 2.619070 5.610577 0.000000 3.343977 4.288126 5.909076 5.214313 0.000000 8.630639 5.189444 6.139236 2.609921 7.282902 0.000000 7.594999 7.509582 2.592133 6.144694 7.753283 5.518239 0.000000 10.893288 7.653381 7.571754 5.106957 9.610446 2.504227 6.100064 0.000000 1.484005 3.848740 4.348758 5.127192 2.449994 7.197738 6.654664 9.487227 0.000000 2.492687 2.489202 5.152986 4.345151 2.789666 6.724575 7.251642 9.143543 1.537883 0.000000 2.386580 4.269769 2.860365 4.986675 3.632746 6.658683 5.270607 8.751843 1.538924 2.519032 0.000000 3.853503 1.500527 5.005533 2.833617 3.036647 5.267924 6.659409 7.728989 2.539593 1.536568 3.004295 0.000000 3.773934 3.705901 2.444126 3.713759 4.001265 5.158078 4.340016 7.231133 2.556020 2.911836 1.523519 2.561534 0.000000 4.305734 2.491844 3.723575 2.428207 3.775250 4.339698 5.156772 6.662209 2.909504 2.569634 2.558535 1.527273 1.407115 0.000000 4.926375 4.861723 1.397956 4.214598 5.178016 4.905744 2.915253 6.602424 3.850304 4.337924 2.542532 3.866273 1.429066 2.450918 0.000000 5.739132 2.928774 4.231371 1.380670 4.808635 2.906924 4.915875 5.265118 4.325712 3.883921 3.874359 2.542118 2.464394 1.435760 2.834597 0.000000 2.438750 4.523034 4.917480 5.409721 1.259868 7.352620 6.971634 9.607968 1.565047 2.567914 2.593365 3.098037 3.273188 3.484675 4.396000 4.700097 0.000000 6.217203 5.139517 2.432030 3.748882 5.954903 3.729817 2.436625 5.210324 5.005981 5.242517 3.864114 4.390206 2.487592 2.866132 1.424492 2.481623 5.389565 0.000000 6.560859 4.326714 3.745534 2.439625 5.791205 2.436107 3.729537 4.364084 5.197428 5.055427 4.389262 3.863233 2.867547 2.486513 2.471322 1.429560 5.515359 1.445196 0.000000 8.025107 5.271786 4.968185 2.889293 6.995411 1.297931 4.223212 2.880044 6.636757 6.392142 5.873770 5.069775 4.352630 3.849433 3.832152 2.533211 6.853785 2.536981 1.485217 0.000000 7.454366 6.608091 2.864020 5.001658 7.276359 4.250735 1.271291 4.991370 6.338588 6.703716 5.076113 5.892263 3.860245 4.368929 2.540415 3.864367 6.652715 1.503060 2.562713 2.954198 0.000000 3.071799 5.929273 4.794536 6.464415 2.434850 8.059500 6.775736 10.113652 2.638443 3.964984 3.097902 4.451884 3.880606 4.468297 4.629340 5.580582 1.516795 5.672323 6.089585 7.402873 6.696021 0.000000 8.993574 6.665057 5.178099 4.353598 8.144038 2.381240 3.680550 2.454786 7.669204 7.602715 6.708787 6.380599 5.231436 5.034594 4.348867 3.859179 7.878411 2.925026 2.548295 1.468107 2.537575 8.218098 0.000000 8.767966 7.226761 4.353528 5.203180 8.277670 3.683944 2.394489 3.736016 7.561076 7.744341 6.400587 6.725133 5.054201 5.246978 3.876878 4.368427 7.810635 2.566739 2.939704 2.523189 1.495776 7.936485 1.424043 0.000000 10.388231 7.708547 6.589773 5.248745 9.369244 2.799301 4.863691 1.371038 9.037577 8.883340 8.128855 7.579868 6.637258 6.324870 5.789256 5.041144 9.198196 4.365656 3.862298 2.510263 3.850370 9.554273 1.440721 2.471131 0.000000 9.956103 8.623868 5.229600 6.584427 9.565476 4.840223 2.809461 4.211939 8.814840 9.085034 7.577206 8.115538 6.318250 6.623094 5.037480 5.777636 9.045988 3.853012 4.349294 3.811209 2.502546 9.032657 2.459270 1.409791 2.841291 0.000000 11.407887 9.037133 7.192292 6.629165 10.528896 4.219165 5.071690 2.400883 10.110374 10.075883 9.082507 8.841179 7.643282 7.508739 6.619854 6.306827 10.270143 5.224940 5.022792 3.810624 4.336238 10.483325 2.474776 2.840824 1.420453 2.456002 0.000000 11.207227 9.429546 6.607826 7.187329 10.608044 5.044751 4.225344 3.685833 10.004209 10.156098 8.834832 9.065177 7.499677 7.626455 6.299596 6.603771 10.195003 5.012527 5.207497 4.303711 3.807452 10.244231 2.835777 2.446097 2.446234 1.416970 1.406166 0.000000 2.786097 2.797289 6.199512 4.911065 2.623042 7.409227 8.289372 9.880493 2.187576 1.104234 3.487492 2.156400 3.957563 3.485560 5.386253 4.685517 2.784395 6.244688 5.947323 7.211968 7.717863 4.256183 8.488123 8.713792 9.720635 10.072660 10.958834 11.106782 0.000000 2.675985 2.658502 5.225209 4.709280 3.871666 7.041645 7.387312 9.406995 2.148964 1.108600 2.719174 2.182549 3.173589 2.964135 4.510092 4.227523 3.505690 5.454839 5.336651 6.672635 6.877435 4.774259 7.835152 7.932109 9.117277 9.242757 10.278842 10.325672 1.798326 0.000000 2.442814 4.536680 3.107064 5.515759 4.509133 7.198574 5.599397 9.245698 2.131880 2.819568 1.109855 3.527110 2.184956 3.159198 3.014258 4.436052 3.490338 4.348786 4.929076 6.396564 5.482887 4.005639 7.181841 6.819686 8.596636 7.945775 9.511374 9.218504 3.790077 2.567419 0.000000 2.667173 5.303722 2.589691 5.782131 3.914115 7.210430 5.047990 9.156597 2.158866 3.466515 1.107006 3.953863 2.183266 3.396779 2.721181 4.586615 2.717393 4.093151 4.865918 6.316943 5.085417 2.627069 6.987043 6.498315 8.420794 7.561725 9.263185 8.880608 4.317474 3.751191 1.778151 0.000000 4.289002 2.040927 5.592439 2.919616 2.470937 5.311314 7.093284 7.782575 2.951670 2.170437 3.646359 1.103811 3.210430 2.165365 4.429275 2.875042 2.936496 4.825144 4.179050 5.250500 6.289928 4.291477 6.598599 7.036532 7.727686 8.428864 9.020189 9.317820 2.372160 3.071841 4.360114 4.424115 0.000000 0.992721 5.082459 6.043803 6.894155 3.251301 9.138325 8.505143 11.479927 2.038188 2.641355 3.266847 4.092736 4.535301 4.840951 5.777349 6.256727 2.660011 7.006044 7.210747 8.642674 8.300064 3.438520 9.697214 9.566607 11.062946 10.793914 12.140027 12.011259 2.519125 2.898756 3.353919 3.594592 4.389097 0.000000 4.982065 0.992180 5.986142 3.108890 4.944790 5.506069 7.492416 7.880838 4.022900 2.660587 4.263030 2.056403 3.769807 2.757154 4.867575 3.246923 4.985807 5.211361 4.521380 5.495981 6.640934 6.353376 6.811422 7.295829 7.872823 8.658669 9.154178 9.490706 3.108942 2.403668 4.286936 5.354382 2.881568 5.162065 0.000000 2.692646 6.462563 4.794106 7.195528 3.255339 8.808343 6.981793 10.835029 2.773166 4.257914 3.094216 5.015464 4.203694 5.007003 4.896327 6.223835 2.176384 6.100506 6.685859 8.064485 7.058126 1.103371 8.811785 8.400857 10.192873 9.439989 11.063892 10.720447 4.583933 4.874024 3.771390 2.436844 5.043297 3.150293 6.747570 0.000000 3.774055 6.056432 4.079542 6.152589 3.029398 7.438129 5.826770 9.340712 3.083478 4.371409 3.048104 4.557888 3.504353 4.216584 3.957693 5.154309 2.158434 4.897444 5.431525 6.688382 5.789033 1.108027 7.376846 7.016355 8.703982 8.054853 9.561165 9.267787 4.856864 5.149311 4.047085 2.425739 4.424388 4.313284 6.479180 1.787515 0.000000 3.875551 6.584684 5.792604 7.082622 2.582738 8.653837 7.606402 10.686387 3.538228 4.714282 4.174993 5.148059 4.867534 5.301197 5.596971 6.321836 2.154168 6.528638 6.853959 8.080642 7.512903 1.101036 8.906024 8.679581 10.185219 9.755294 11.118024 10.918172 4.800346 5.610951 5.083316 3.722613 4.782248 4.020470 7.110440 1.809258 1.785388 0.000000 4.362983 6.060050 0.991692 6.024045 5.672827 6.876353 3.539844 8.455190 3.851938 4.793544 2.346301 4.944834 2.486534 3.877865 1.981346 4.672097 4.569219 3.263489 4.445211 5.768996 3.844365 4.425200 6.097683 5.326707 7.520595 6.205676 8.160341 7.585135 5.814707 4.788852 2.408598 1.964558 5.593211 5.341937 5.919478 4.231959 3.885367 5.475943 0.000000 6.130474 1.702056 5.991126 1.015814 4.894481 3.576147 6.859784 6.050729 4.793443 3.764260 4.890741 2.300516 3.836966 2.444767 4.624524 1.958785 5.179049 4.427037 3.260950 3.870875 5.781926 6.404829 5.324247 6.111342 6.229808 7.502766 7.607679 8.148769 4.202745 4.087957 5.341278 5.797944 2.443336 6.376700 2.291891 7.097651 6.265651 7.015125 6.254218 0.000000 9.980003 9.171460 5.024624 7.315641 9.837436 5.798167 2.453323 5.305282 8.948496 9.372872 7.618993 8.547849 6.508241 7.027005 5.130956 6.366266 9.199450 4.166539 4.958883 4.677663 2.675626 9.039705 3.438497 2.156475 3.934569 1.093483 3.454369 2.198593 10.392865 9.500181 7.935494 7.473636 8.907731 10.865729 9.164264 9.341974 8.037324 9.781844 5.967762 8.189443 0.000000 12.440076 9.848941 8.285093 7.381856 11.453597 4.852629 6.146201 2.605975 11.120508 11.025654 10.131645 9.741076 8.674519 8.461568 7.690339 7.200921 11.255308 6.285685 5.982232 4.672681 5.429836 11.493520 3.455556 3.934338 2.164180 3.457306 1.093728 2.190728 11.878356 11.232359 10.562910 10.334124 9.881196 13.151089 9.979131 12.105139 10.575172 12.095971 9.251610 8.354335 4.375755 0.000000 12.130604 10.506862 7.379274 8.282117 11.605197 6.115596 4.879238 4.563146 10.968558 11.177958 9.751935 10.123591 8.466797 8.667811 7.210817 7.681171 11.153746 5.984916 6.275635 5.399006 4.680068 11.121606 3.931078 3.436753 3.435862 2.178855 2.164914 1.095306 12.143652 11.329935 10.107207 9.734127 10.384627 12.959638 10.546518 11.559304 10.116735 11.786321 8.347001 9.241322 2.535731 2.521251 0.000000 10.128884 6.687010 7.202812 4.126380 8.758269 1.551202 6.069536 1.044471 8.702987 8.269534 8.077954 6.818723 6.559670 5.851254 6.103442 4.425813 8.823666 4.779658 3.718412 2.272151 4.864461 9.433677 2.425111 3.840932 1.939614 4.627703 3.246868 4.385742 8.959834 8.558036 8.593495 8.558415 6.842259 10.664958 6.959788 10.184606 8.731829 9.998466 8.028702 5.055259 5.697950 3.614237 5.358054 0.000000 C20H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2091999999997 AuxInfo=1/0/N:22,28,26,27,11,10,17,24,13,25,12,23,14,18,19,21,15,20,16,9,5,8,2,7,3,6,4,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,26.1/rA:44OOOOO1O1O1OCCCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;s9;s2s10;s11;s12s13;s3s13;s4s14;s5s9;s15;s16s18;s6s19;s7s18;s17;s20;s21s23;s8s23;s24;s25;s26s27;s10;s10;s11;s11;s12;s1;s2;s22;s22;s22;s3;s4;s26;s27;s28;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3678261 0.1046350 0.0884027 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= 20100 NPrTT= 104832 LenC2= 16572 LenP2D= 51626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.03D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 296 296 296 296 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1371.35080331901 -1371.38873962917 -0.037936310161 -1371.12227816200 0.266461467163 -1369.93440845137 1.187869710639 -1369.93460057206 -0.000192120691 -1369.40176397268 0.532836599374 -1369.61251144134 -0.210747468657 -1358.65176772016 10.960743721174 -1370.44273182685 -11.790964106686 -1371.38707625030 -0.944344423451 -1371.21781571914 0.169260531161 -1371.68261615832 -0.464800439183 -1371.84429194610 -0.161675787778 -1371.85290974732 -0.008617801221 -1371.85723083609 -0.004321088767 -1371.85742435058 -0.000193514492 -1371.85746391218 -0.000039561594 -1371.85746906613 -0.000005153950 -1371.85746933240 -0.000000266275 -1371.85746957475 -0.000000242345 -1371.85746960119 -0.000000026448 -1371.85746960797 -0.000000006779 -1371.85746960901 -0.000000001039 -1371.85746960904 -0.000000000030 -1371.85746960898 0.000000000063 -1371.85746960902 -0.000000000039 -1371.85746961 26 1.365620360286e+03 -8.455598873865e+03 3.094552264328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 939524096 MDV= 939323467 LenX= 939323467 LenY= 939225682 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523340 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= 700000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 1.72D+03 3.37D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 3.77D+02 2.74D+00. 132 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.52D+00 8.22D-02. 132 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 1.67D-03 2.32D-03. 117 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 3.56D-07 3.22D-05. 23 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 3.47D-11 2.73D-07. 2 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 1.22D-14 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 670 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 422.619 -8.359 267.464 23.514 9.955 134.954 794.937 -3.779 710.439 68.987 65.634 232.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9050S 2017-09-25T00:56:51.000+02:00 -18.81623 -18.81367 -18.80965 -18.79465 -18.78919 -18.77438 -18.76285 -18.74974 -10.02506 -10.01135 -9.99971 -9.99842 -9.99721 -9.99534 -9.99302 -9.98014 -9.96005 -9.95246 -9.95144 -9.94646 -9.94503 -9.94129 -9.92845 -9.92744 -9.92458 -9.92281 -9.91535 -9.91120 -0.99826 -0.99539 -0.99239 -0.97597 -0.97273 -0.96686 -0.94492 -0.94066 -0.82300 -0.79605 -0.77973 -0.73626 -0.73242 -0.70722 -0.70173 -0.69033 -0.68242 -0.63468 -0.62772 -0.60539 -0.59550 -0.57696 -0.56139 -0.54920 -0.53762 -0.52098 -0.50890 -0.48902 -0.48065 -0.47500 -0.47038 -0.46661 -0.46166 -0.44325 -0.44141 -0.43921 -0.42256 -0.41469 -0.41314 -0.41013 -0.40586 -0.39766 -0.39474 -0.38597 -0.38303 -0.37530 -0.36986 -0.36829 -0.35915 -0.35657 -0.35360 -0.35161 -0.34434 -0.34233 -0.33888 -0.33450 -0.33068 -0.32592 -0.31957 -0.30929 -0.29861 -0.29163 -0.28471 -0.27934 -0.27037 -0.25361 -0.24199 -0.23213 -0.21243 -0.20737 -0.20134 -0.19683 -0.13452 -0.10974 -0.08437 -0.06643 -0.03812 -0.01069 0.00514 0.00937 0.01180 0.02035 0.03738 0.05810 0.07381 0.07826 0.08236 0.09308 0.09507 0.10382 0.10744 0.11202 0.11959 0.12445 0.13109 0.13362 0.13818 0.14312 0.14784 0.15169 0.15480 0.16203 0.16824 0.17324 0.17864 0.18200 0.18807 0.19236 0.19709 0.20259 0.20437 0.21476 0.21838 0.22357 0.22521 0.23280 0.23503 0.24628 0.24766 0.24881 0.25400 0.26657 0.26938 0.27831 0.28203 0.29685 0.29786 0.30045 0.30356 0.30802 0.31730 0.31983 0.33343 0.33632 0.33930 0.34538 0.35219 0.35635 0.36097 0.36559 0.36640 0.36908 0.37594 0.37674 0.38023 0.38421 0.38665 0.38853 0.39812 0.40095 0.40471 0.40824 0.41518 0.42480 0.42820 0.43973 0.44828 0.46601 0.46952 0.47314 0.48196 0.48547 0.48768 0.50040 0.50695 0.50838 0.51188 0.51819 0.52748 0.52893 0.53757 0.54597 0.55689 0.56690 0.57651 0.58180 0.58730 0.59790 0.60478 0.61004 0.62899 0.63207 0.65676 0.66294 0.67420 0.68804 0.70192 0.72586 0.72800 0.74117 0.74877 0.75782 0.77136 0.78075 0.78340 0.80469 0.81046 0.81211 0.82113 0.83287 0.83685 0.84531 0.85091 0.85755 0.87268 0.88482 0.88907 0.89558 0.90751 0.92555 0.93161 0.93869 0.95174 0.96743 0.97348 0.98463 0.99223 1.00991 1.01527 1.02667 1.03214 1.06213 1.06780 1.08166 1.08241 1.09100 1.10108 1.10590 1.11478 1.12481 1.13565 1.14320 1.16569 1.18218 1.18305 1.19933 1.20504 1.22455 1.23750 1.24712 1.26309 1.27609 1.29552 1.30266 1.35750 1.43063 1.44003 1.45906 1.64935 1.65928 1.66776 1.71392 1.74487 1.75912 1.77971 1.80218 22.23599 22.41713 22.43614 22.50566 22.52639 22.55737 22.56642 22.57360 22.60000 22.60446 22.62547 22.64009 22.65148 22.66868 22.70243 22.72449 22.73585 22.74194 22.78775 22.81030 41.46078 41.49696 41.50911 41.51654 41.53787 41.54510 41.55351 41.57589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O O O 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 H H -0.438613 -0.466749 -0.352917 -0.349524 -0.189732 -0.286338 -0.161969 -0.392430 0.158134 -0.556973 -0.658048 -0.228911 0.180701 0.074121 -0.114140 -0.073243 0.186176 0.186917 0.235807 -0.001686 -0.236964 -0.794590 0.009758 0.327408 0.138060 -0.427293 -0.359274 -0.191060 0.249138 0.229898 0.280557 0.250878 0.328773 0.354742 0.355466 0.263837 0.256374 0.264071 0.372168 0.401665 0.290955 0.260712 0.237271 0.386869 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.083871 -0.111284 0.019252 0.052141 -0.189732 -0.286338 -0.161969 -0.005561 0.158134 -0.077937 -0.126613 0.099861 0.180701 0.074121 -0.114140 -0.073243 0.186176 0.186917 0.235807 -0.001686 -0.236964 -0.010308 0.009758 0.327408 0.138060 -0.136338 -0.098563 0.046211 0.00000 -2.87117504e+00 -8.97681246e-01 -1.12175906e+00 4.22619281e+02 -8.35935444e+00 2.67463822e+02 2.35136869e+01 9.95453710e+00 1.34953636e+02 -2.8430 0.0001 0.0007 0.0009 8.7170 10.8642 22.4210 28.6277 37.5174 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3150 28.5956 37.5012 49.2731 74.6056 83.7001 114.8129 126.3783 133.9071 171.2380 177.2597 188.8434 213.9938 228.1697 243.8723 246.2190 256.8299 271.8605 285.8206 302.7718 316.3207 339.0522 349.3606 358.6858 367.9179 379.7969 390.8779 400.5424 420.3871 428.8267 436.9980 445.1313 455.9043 467.4191 471.9170 489.9875 505.2327 519.0942 532.3022 547.2404 555.6192 577.2398 599.2493 612.1794 659.3769 673.1999 678.8981 705.5424 708.7946 740.7762 762.4961 775.4219 812.1695 833.7493 856.8860 870.3834 890.4451 902.4475 916.7545 928.7828 932.9421 953.1325 974.7227 976.5072 981.6991 996.8669 1008.3304 1026.3620 1029.4077 1054.3876 1073.0838 1100.9409 1105.9761 1130.9766 1160.8535 1166.5617 1177.1889 1189.9866 1209.8829 1214.2339 1265.2087 1268.0072 1277.4736 1293.8946 1299.8217 1309.4136 1315.6205 1331.6965 1335.2150 1349.6924 1362.0242 1370.6128 1371.5336 1400.7390 1406.5227 1420.1003 1439.3562 1440.8066 1446.6559 1450.6621 1460.4301 1462.8752 1472.4892 1528.2126 1544.8092 1578.8136 1588.1080 1594.3861 1618.3722 1627.6160 2653.7846 2966.0030 2983.9967 2992.7348 3022.3332 3048.1174 3074.2780 3075.6417 3104.1711 3124.9599 3143.0214 3169.3106 3178.9382 3533.2191 3543.8666 3546.5078 7.3173 6.6439 5.9729 5.0893 6.5202 6.5004 8.6660 6.5162 6.3639 6.5803 1.0965 6.6468 4.8672 4.1713 3.8835 3.9987 2.8566 2.4836 5.7392 5.2438 3.5038 4.1637 7.9535 3.2173 2.4078 1.6001 3.1873 6.2043 1.7238 8.5791 3.0077 6.5260 8.4305 4.0219 6.0978 5.1855 3.5885 4.6342 5.3836 5.8095 5.0241 5.6021 3.6843 4.0967 6.0986 4.5705 4.8012 4.5177 3.4204 5.5217 7.2587 3.4730 2.1176 5.7727 2.3649 4.7101 3.9535 1.9238 6.3251 1.8172 1.5465 2.6219 1.0751 2.2638 4.1159 1.3605 3.5296 2.2325 2.6251 2.3517 2.2606 3.0233 2.1450 2.1989 1.2577 1.3130 1.7748 1.6560 1.6200 1.9795 2.3594 2.3225 2.8480 3.2649 3.5322 2.4164 1.9534 1.7569 1.7207 1.6126 1.3710 2.7721 1.2884 5.3708 7.3316 6.4382 1.6968 1.4319 1.0957 3.7297 1.1563 1.9324 1.1247 5.8604 4.3511 4.3333 6.9627 5.9239 8.8966 5.9994 1.0713 1.0611 1.0398 1.0629 1.0973 1.0843 1.0996 1.0921 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