Gaussian 09 GINC-KIMIK2029 CBGUSER 000043038 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 314.1849999999998 0 1 AuxInfo=1/0/N:24,15,22,18,20,19,13,14,23,9,11,21,10,12,17,16,8,7,5,6,4,3,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:37OOOOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s8;s7s8;;s1s11;s10s11;s9;s9;s2s14;s3s16;s15s17;s11;s12;s4s19;s20s21;s2s3;s4;s8;s13;s14;s15;s18;s19;s20;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23188.inp" -scrdir="/scratch/" chk=000043038.chk nprocshared=4 mem=7GB #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 000043038 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 11 11 11 12 13 14 14 15 15 16 17 18 19 19 20 20 21 22 23 23 24 24 24 8 12 16 23 17 23 21 24 7 7 10 9 10 25 14 15 13 12 13 19 20 26 16 27 18 28 17 18 29 21 30 22 31 22 32 33 34 35 36 37 1.4473 1.3708 1.361 1.4423 1.3608 1.4421 1.3614 1.4266 1.2385 1.2385 1.4227 1.4956 1.4933 1.0975 1.3952 1.4043 1.3302 1.4012 1.4575 1.4 1.3975 1.0836 1.3798 1.0843 1.3969 1.0872 1.3761 1.3797 1.084 1.3958 1.0879 1.3941 1.087 1.3934 1.0846 1.096 1.0961 1.0954 1.0948 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 17 21 5 5 6 1 1 1 9 9 10 8 8 14 7 7 8 12 12 13 1 1 11 10 10 11 9 9 16 9 9 18 2 2 14 3 3 16 15 15 17 11 11 21 12 12 22 4 4 19 20 20 21 2 2 2 3 3 33 4 4 4 35 35 36 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 23 23 24 6 10 10 9 10 25 10 25 25 14 15 15 8 13 13 13 19 19 11 20 20 11 26 26 16 27 27 18 28 28 14 17 17 16 18 18 17 29 29 21 30 30 22 31 31 19 22 22 21 32 32 3 33 34 33 34 34 35 36 37 36 37 37 118.808 101.0046 101.0185 117.0623 125.5433 117.2281 117.2286 105.9586 114.5426 104.1856 112.3317 110.4473 109.0452 119.6467 119.5245 120.8288 117.2818 116.0623 126.5995 120.1355 119.424 120.4363 123.8928 115.9795 120.1273 115.6313 125.6413 118.7115 117.5353 122.3087 120.1558 120.4895 120.6003 118.9102 125.9289 112.3185 121.7525 112.3244 125.9331 121.7424 117.6515 120.8265 121.522 120.2529 120.4566 119.2905 120.1001 120.3566 119.5433 119.9452 119.9575 120.0972 119.9982 116.1273 123.8745 113.3339 108.6704 108.6584 108.6822 108.6756 108.732 111.5624 107.1693 111.5653 106.9529 112.2804 106.9532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 23 23 16 16 16 23 23 17 17 17 24 24 21 21 21 5 5 6 6 1 1 10 10 25 25 1 1 9 9 25 25 8 8 15 15 8 8 14 14 7 7 8 8 13 13 19 19 12 12 19 19 12 12 13 13 1 1 11 11 9 9 27 27 9 9 28 28 2 2 14 14 3 3 16 16 11 11 30 30 12 12 31 31 4 4 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 12 12 16 16 23 23 23 17 17 23 23 23 21 21 24 24 24 10 10 10 10 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 12 12 12 12 13 13 13 13 19 19 19 19 20 20 20 20 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 9 10 25 11 20 14 17 3 33 34 16 18 2 33 34 19 22 35 36 37 8 13 8 13 14 15 14 15 14 15 7 13 7 13 7 13 16 27 16 27 18 28 18 28 11 26 11 26 1 20 1 20 10 26 10 26 21 30 21 30 22 31 22 31 2 17 2 17 17 29 17 29 3 18 3 18 15 29 15 29 4 22 4 22 21 32 21 32 20 32 20 32 117.3118 -7.0924 -126.133 4.8498 -175.3681 -179.9603 -0.0364 0.0473 -120.8827 120.9604 0.0152 179.9613 -0.0394 120.8839 -120.9429 179.8868 -0.005 -63.2323 -179.9916 63.2472 -152.5545 29.9958 27.4744 -149.9753 -66.7424 113.25 59.0264 -120.9813 -178.9921 1.0002 -172.3318 4.8143 66.7157 -116.1383 -56.0596 121.0865 -179.9996 0.1742 0.0082 -179.818 -179.9931 0.0091 -0.0008 -179.9986 177.4543 -1.0656 0.2778 -178.2421 0.6077 -179.1659 179.8702 0.0966 -3.1544 175.4742 177.5907 -3.7808 0.0788 -179.8588 179.3391 -0.5985 -179.9961 0.1225 -0.2051 179.9134 179.9126 -0.0047 -0.2573 179.8254 -0.0101 -179.9789 179.9878 0.0189 0.0146 -179.9341 179.9422 -0.0065 -179.9277 0.041 0.0137 179.9823 179.9618 -0.1466 -0.0999 179.7917 0.1376 -179.8947 -179.98 -0.0123 179.9296 -0.0354 0.038 -179.927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 222 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 37 37 37 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= 14535 NPrTT= 76009 LenC2= 12196 LenP2D= 38898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.91D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00150 0.00658 0.01035 0.01219 0.01378 0.01590 0.01657 0.01831 0.02032 0.02056 0.02078 0.02093 0.02116 0.02122 0.02133 0.02143 0.02161 0.02169 0.02178 0.02196 0.02236 0.02261 0.02266 0.02299 0.02337 0.02342 0.05046 0.06044 0.07702 0.08721 0.09657 0.09994 0.10561 0.10718 0.11595 0.11862 0.14498 0.15244 0.15764 0.15868 0.15986 0.16003 0.16005 0.16005 0.16034 0.16067 0.16130 0.19537 0.20594 0.22341 0.22426 0.22960 0.23471 0.23584 0.24265 0.24564 0.24705 0.24884 0.24904 0.25037 0.25404 0.26053 0.26922 0.28199 0.31562 0.32134 0.33302 0.33998 0.34020 0.34121 0.34160 0.34209 0.34388 0.35065 0.35126 0.35153 0.35219 0.35527 0.35576 0.35620 0.36053 0.36793 0.38234 0.39735 0.40063 0.41743 0.42001 0.42273 0.43227 0.43904 0.45441 0.45821 0.46201 0.46351 0.46862 0.47590 0.48139 0.49185 0.49573 0.53036 0.55214 0.58588 0.81547 0.86946 RFO step: Lambda=-6.03540239D-09. 1 2 0.00028009 0.00000009 0.00000136 0.00000136 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.87255 2.64306 2.67957 2.80922 2.67318 2.81551 2.65125 2.76886 2.44783 2.45729 2.75958 2.87524 2.86543 2.08073 2.69722 2.67834 2.58806 2.70914 2.74100 2.67872 2.65839 2.06978 2.63289 2.06491 2.68175 2.06979 2.66878 2.64020 2.06440 2.66488 2.06879 2.66799 2.06657 2.68899 2.06707 2.08034 2.08953 2.09293 2.07785 2.09282 2.05443 1.83644 1.83554 2.05390 2.16330 2.08051 2.03937 1.92115 1.90490 1.78852 2.00249 1.91005 1.92468 2.11486 2.06601 2.10170 2.03634 2.09970 2.14693 2.05782 2.08270 2.14103 2.11932 2.06274 2.09784 2.09084 2.08266 2.10942 2.04217 2.12836 2.11261 2.12815 2.07782 2.07720 2.22445 1.92515 2.13344 1.92888 2.22918 2.12500 2.03590 2.12710 2.12015 2.10044 2.10586 2.07688 2.09504 2.07817 2.10997 2.01615 2.17522 2.09180 2.09836 2.07572 2.10910 1.87587 1.90354 1.90468 1.90164 1.90001 1.97555 1.94382 1.83259 1.94399 1.91334 1.91509 1.91330 1.54589 -0.66640 -2.70675 0.47159 -2.75685 -3.03519 0.12522 -0.19519 -2.25432 1.86263 -0.11873 3.03969 0.19287 2.25324 -1.86796 3.12989 -0.00538 -1.06620 -3.13567 1.07799 -3.08472 0.03571 0.05320 -3.10956 -1.54649 1.55759 0.60996 -2.56915 2.78383 -0.39528 -2.67983 0.48355 1.43826 -1.68154 -0.72787 2.43551 3.10024 -0.05167 -0.00308 3.12820 -3.10064 0.04813 0.00373 -3.13069 3.09051 -0.02656 -0.07364 3.09248 -0.01305 -3.06608 3.06865 0.01563 -0.19364 2.92304 3.00998 -0.15652 0.00075 -3.14015 3.07947 -0.06143 -3.07520 0.06856 -0.01934 3.12442 -3.11847 0.00226 0.03334 -3.12911 -0.00328 -3.13622 3.13114 -0.00180 -0.00403 3.12191 -3.12796 -0.00202 3.12545 -0.02476 0.00240 3.13538 3.13433 -0.01326 -0.00794 3.12765 0.00673 -3.13180 -3.13707 0.00759 -3.13855 -0.00008 0.00962 -3.13509 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00005 -0.00004 0.00012 -0.00001 0.00017 0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00013 0.00010 -0.00002 -0.00012 -0.00013 0.00002 0.00002 -0.00007 -0.00004 -0.00008 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00007 0.00007 0.00003 0.00003 2.87233 2.64304 2.67957 2.80918 2.67319 2.81552 2.65125 2.76890 2.44786 2.45729 2.75954 2.87532 2.86546 2.08073 2.69720 2.67836 2.58806 2.70913 2.74102 2.67872 2.65839 2.06978 2.63291 2.06492 2.68175 2.06980 2.66877 2.64021 2.06441 2.66488 2.06879 2.66799 2.06657 2.68900 2.06708 2.08033 2.08956 2.09293 2.07785 2.09281 2.05444 1.83639 1.83547 2.05388 2.16328 2.08050 2.03939 1.92117 1.90495 1.78860 2.00246 1.90999 1.92464 2.11489 2.06598 2.10170 2.03637 2.09974 2.14687 2.05781 2.08270 2.14102 2.11932 2.06275 2.09783 2.09082 2.08272 2.10938 2.04216 2.12839 2.11259 2.12816 2.07780 2.07720 2.22446 1.92512 2.13344 1.92886 2.22920 2.12500 2.03589 2.12712 2.12014 2.10044 2.10586 2.07689 2.09504 2.07817 2.10997 2.01615 2.17523 2.09179 2.09837 2.07571 2.10911 1.87583 1.90356 1.90472 1.90164 1.90001 1.97553 1.94381 1.83259 1.94397 1.91335 1.91511 1.91330 1.54582 -0.66647 -2.70684 0.47152 -2.75691 -3.03478 0.12575 -0.19602 -2.25514 1.86179 -0.11924 3.03931 0.19370 2.25406 -1.86717 3.12956 -0.00574 -1.06591 -3.13540 1.07827 -3.08486 0.03557 0.05307 -3.10969 -1.54655 1.55748 0.60995 -2.56920 2.78370 -0.39545 -2.67970 0.48368 1.43835 -1.68145 -0.72765 2.43574 3.10023 -0.05173 -0.00304 3.12818 -3.10063 0.04816 0.00370 -3.13069 3.09045 -0.02655 -0.07370 3.09249 -0.01292 -3.06595 3.06870 0.01567 -0.19369 2.92292 3.01002 -0.15656 0.00075 -3.14014 3.07938 -0.06151 -3.07525 0.06852 -0.01939 3.12438 -3.11835 0.00225 0.03352 -3.12907 -0.00327 -3.13621 3.13112 -0.00182 -0.00404 3.12178 -3.12786 -0.00204 3.12533 -0.02489 0.00242 3.13539 3.13426 -0.01330 -0.00802 3.12761 0.00675 -3.13178 -3.13706 0.00759 -3.13849 -0.00001 0.00965 -3.13506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.001934 0.000280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.002513e-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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 11 11 11 12 13 14 14 15 15 16 17 18 19 19 20 20 21 22 23 23 24 24 24 8 12 16 23 17 23 21 24 7 7 10 9 10 25 14 15 13 12 13 19 20 26 16 27 18 28 17 18 29 21 30 22 31 22 32 33 34 35 36 37 1.5201 1.3986 1.418 1.4866 1.4146 1.4899 1.403 1.4652 1.2953 1.3003 1.4603 1.5215 1.5163 1.1011 1.4273 1.4173 1.3695 1.4336 1.4505 1.4175 1.4068 1.0953 1.3933 1.0927 1.4191 1.0953 1.4123 1.3971 1.0924 1.4102 1.0948 1.4118 1.0936 1.423 1.0938 1.1009 1.1057 1.1075 1.0995 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 16 17 21 5 5 6 1 1 1 9 9 10 8 8 14 7 7 8 12 12 13 1 1 11 10 10 11 9 9 16 9 9 18 2 2 14 3 3 16 15 15 17 11 11 21 12 12 22 4 4 19 20 20 21 2 2 2 3 3 33 4 4 4 35 35 36 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 23 23 24 6 10 10 9 10 25 10 25 25 14 15 15 8 13 13 13 19 19 11 20 20 11 26 26 16 27 27 18 28 28 14 17 17 16 18 18 17 29 29 21 30 30 22 31 31 19 22 22 21 32 32 3 33 34 33 34 34 35 36 37 36 37 37 117.7101 105.22 105.1685 117.6798 123.9478 119.2046 116.8473 110.0737 109.143 102.4749 114.734 109.438 110.276 121.1725 118.3736 120.4187 116.6737 120.3042 123.0102 117.9041 119.3297 122.6721 121.4284 118.1862 120.1974 119.7961 119.3279 120.8609 117.0077 121.9459 121.0438 121.934 119.0501 119.0147 127.4514 110.3027 122.2369 110.5165 127.7226 121.7538 116.6485 121.874 121.4756 120.3461 120.6571 118.9967 120.0369 119.0704 120.8926 115.5168 124.6311 119.8512 120.2274 118.93 120.8423 107.4795 109.0649 109.1299 108.9558 108.8626 113.1907 111.3726 104.9999 111.3827 109.6261 109.7267 109.6237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 8 8 23 23 16 16 16 23 23 17 17 17 24 24 21 21 21 5 5 6 6 1 1 10 10 25 25 1 1 9 9 25 25 8 8 15 15 8 8 14 14 7 7 8 8 13 13 19 19 12 12 19 19 12 12 13 13 1 1 11 11 9 9 27 27 9 9 28 28 2 2 14 14 3 3 16 16 11 11 30 30 12 12 31 31 4 4 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 8 8 8 12 12 16 16 23 23 23 17 17 23 23 23 21 21 24 24 24 10 10 10 10 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 12 12 12 12 13 13 13 13 19 19 19 19 20 20 20 20 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 9 10 25 11 20 14 17 3 33 34 16 18 2 33 34 19 22 35 36 37 8 13 8 13 14 15 14 15 14 15 7 13 7 13 7 13 16 27 16 27 18 28 18 28 11 26 11 26 1 20 1 20 10 26 10 26 21 30 21 30 22 31 22 31 2 17 2 17 17 29 17 29 3 18 3 18 15 29 15 29 4 22 4 22 21 32 21 32 20 32 20 88.5729 -38.1817 -155.0854 27.02 -157.9559 -173.9034 7.1748 -11.1833 -129.163 106.7207 -6.8029 174.1616 11.0507 129.101 -107.0265 179.3294 -0.3082 -61.0886 -179.6609 61.7643 -176.7415 2.0458 3.0482 -178.1645 -88.6072 89.2434 34.9481 -147.2013 159.5017 -22.6478 -153.5431 27.7054 82.4063 -96.3451 -41.7041 139.5444 177.6306 -2.9606 -0.1763 179.2325 -177.6534 2.7576 0.2139 -179.375 177.0733 -1.5215 -4.219 177.1862 -0.7479 -175.6732 175.8207 0.8954 -11.0949 167.478 172.4591 -8.9681 0.0432 -179.9173 176.4406 -3.5199 -176.1957 3.9284 -1.1081 179.016 -178.675 0.1295 1.9105 -179.285 -0.1878 -179.6922 179.4013 -0.1031 -0.2307 178.8721 -179.2188 -0.116 179.075 -1.4186 0.1373 179.6438 179.584 -0.7599 -0.4548 179.2013 0.3859 -179.4389 -179.7406 0.4346 -179.8258 -0.0044 0.5513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.1849999999998 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3.872830 3.392593 2.172874 6.776426 5.425325 7.348330 6.761282 5.680881 9.555699 2.341765 6.155875 4.368671 0.000000 5.360312 4.498908 2.839323 9.972567 7.469375 5.702461 6.311077 4.725144 3.475308 5.937190 7.071761 6.313738 6.936589 3.983135 2.201045 3.449058 2.176979 1.092435 8.243327 6.917990 8.704411 8.105620 4.221973 10.703874 4.711456 7.827862 5.075617 2.527417 0.000000 4.651140 6.652562 8.584048 2.563915 5.043322 6.345915 5.128681 4.990701 5.636850 4.124832 2.188701 3.460432 2.773621 5.203969 7.010216 6.324377 7.571293 7.904727 1.094757 3.930300 2.164234 3.438213 8.127440 4.025846 5.905729 2.610965 4.260457 7.535789 8.959078 0.000000 2.614527 6.673226 7.343267 4.679160 7.147820 6.746637 6.260189 4.068026 4.525346 4.843051 3.447968 2.160989 4.629654 4.941814 5.101666 5.792249 6.251042 5.969667 3.929163 1.093582 3.454595 2.185099 7.676740 4.975458 4.602538 5.597057 4.972684 5.221254 6.658054 5.023808 0.000000 4.569270 7.561318 8.756162 2.789362 8.151763 8.382031 7.582469 5.874679 6.315600 6.141617 3.928475 3.424634 5.375892 6.262902 7.168203 7.070437 7.839090 7.911607 3.447910 2.164238 2.194825 1.093848 8.713325 2.588262 6.622621 6.033711 5.910905 7.489875 8.711161 4.346865 2.502541 0.000000 7.357884 2.119182 2.120692 9.212900 8.652728 8.041272 7.978471 6.882477 5.449482 7.414018 7.599406 7.411640 7.705869 4.431953 5.437219 3.110333 3.107915 4.434423 8.116790 7.778836 8.435746 8.278317 1.100870 9.852838 7.593545 8.288740 4.882798 6.460358 4.894774 8.513580 7.923771 8.770489 0.000000 7.472098 2.123654 2.123132 9.833338 7.809542 7.163867 7.230845 6.641066 5.209621 6.997770 7.708537 7.691574 7.464962 4.230019 5.197773 2.952889 2.951771 4.234921 8.381641 8.358513 8.982234 8.974551 1.105730 10.688214 7.248153 7.928246 4.696696 6.206728 4.713630 8.659011 8.603128 9.639630 1.842079 0.000000 6.476697 9.248409 10.767452 2.134542 9.149382 9.872759 8.876641 7.666334 8.261719 7.545881 5.135123 5.184951 6.474500 8.062319 9.284268 8.935123 9.884979 10.074466 4.087509 4.228541 2.778771 2.880787 10.509719 1.107533 8.438277 6.787627 7.468712 9.633539 10.943466 4.517512 4.766485 2.384298 10.529556 11.360518 0.000000 7.494609 9.285297 11.074845 2.046905 9.489824 10.496182 9.395246 8.473110 8.923586 8.148135 5.726028 6.112950 6.940775 8.451206 10.055132 9.226315 10.322016 10.732835 4.425991 5.372681 3.328366 3.966662 10.576837 1.099550 9.366817 7.051961 7.707109 10.558637 11.669720 4.489480 6.071454 3.682177 10.523777 11.352402 1.803802 0.000000 6.502779 8.128459 9.706208 2.134618 9.218884 9.867837 8.897800 7.568056 7.834795 7.534313 5.142838 5.187536 6.505869 7.384980 8.828836 8.034266 9.004583 9.397646 4.097343 4.233964 2.783666 2.886210 9.317582 1.107470 8.472185 6.875398 6.802710 9.347591 10.272394 4.531325 4.773249 2.386932 9.201046 10.188100 1.811390 1.803725 0.000000 0.2986640 0.1547166 0.1221599 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= 259 259 259 259 259 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 76009 LenC2= 12252 LenP2D= 38921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.49D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 259 259 259 259 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1159.67257933246 -1159.74979514282 -0.077215810355 -1154.36363234098 5.386162801839 -1159.76258319305 -5.398950852069 -1158.90355345915 0.859029733901 -1160.06130083735 -1.157747378200 -1160.07536075567 -0.014059918327 -1160.07881416357 -0.003453407894 -1160.08413607954 -0.005321915970 -1160.08467615046 -0.000540070928 -1160.08470976593 -0.000033615468 -1160.08471869644 -0.000008930503 -1160.08491676409 -0.000198067659 -1160.08490749901 0.000009265087 -1160.08491950771 -0.000012008703 -1160.08491939558 0.000000112128 -1160.08491953592 -0.000000140340 -1160.08491984233 -0.000000306405 -1160.08491984600 -0.000000003672 -1160.08491984637 -0.000000000374 -1160.08491984643 -0.000000000056 -1160.08491984643 -0.000000000003 -1160.08491985 22 1.157077981040e+03 -6.711788142144e+03 2.394869402884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16972666e+00 -1.93815120e+00 5.33848240e-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 8 8 8 8 8 8 7 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 0.009003206 -0.003961253 0.012832694 0.001598736 -0.014330808 -0.015092811 -0.018266510 -0.009799015 -0.002904504 0.017606304 0.012465383 -0.029064430 0.002289911 0.023515494 -0.070195623 -0.047641673 0.036512515 0.048434153 0.015000614 -0.028275872 0.011228087 -0.012283701 0.008835429 0.011223151 -0.009213345 0.014483661 0.007650683 -0.003453856 0.002010503 0.003140465 0.003687379 0.012829268 -0.016405581 0.007011481 -0.015617416 0.010011205 0.033355617 -0.028340397 0.004343442 0.006638317 -0.005665903 -0.009422365 0.003879197 0.004328853 0.003976726 0.038738923 0.023845758 0.010345295 -0.000804121 0.030709723 0.031739618 -0.009244047 0.004822637 0.009292829 0.008265880 0.001741860 -0.007865672 -0.002134541 -0.002349857 0.004611426 -0.003558281 -0.002304573 0.005506740 -0.011872939 -0.007546090 0.018925733 -0.036369275 -0.052552124 -0.040596116 0.017789037 -0.008582474 -0.004283931 -0.005905941 0.004778391 0.001883265 -0.003755391 0.004843799 -0.004990065 0.005793216 -0.000693566 -0.003361341 0.002009833 0.004291648 0.002564393 -0.006043566 -0.000032356 0.002121213 0.001593990 0.002187620 -0.003955996 -0.004179630 -0.000268193 0.003690055 0.005501767 -0.002749675 -0.001265440 0.000435106 -0.006412874 0.003123006 -0.002905722 0.002837454 -0.005704943 -0.000718672 -0.001303880 0.009161274 0.002665759 0.002596154 -0.005221474 -0.004513060 -0.006849821 0.004524842 0.070195623 0.016612825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1160.13136393909 -1160.13143581356 -0.000071874470 -1160.13143578455 0.000000029005 -1160.13165231079 -0.000216526244 -1160.13162815460 0.000024156197 -1160.13165310102 -0.000024946423 -1160.13165365624 -0.000000555224 -1160.13165426300 -0.000000606756 -1160.13165428027 -0.000000017269 -1160.13165428082 -0.000000000552 -1160.13165428105 -0.000000000225 -1160.13165428105 -0.000000000010 -1160.13165428 12 1.154916082737e+03 -6.645023434617e+03 2.363047387826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 -18.821409 -18.819670 -18.809281 -18.806134 -18.792177 -18.790716 -14.203431 -10.026116 -9.991416 -9.983475 -9.982289 -9.981962 -9.980430 -9.977263 -9.963408 -9.952241 -9.945718 -9.933966 -9.931523 -9.928572 -9.927619 -9.926102 -9.926038 -9.921495 -1.098684 -1.038681 -0.983855 -0.982135 -0.955188 -0.943302 -0.807242 -0.805565 -0.788562 -0.731920 -0.716457 -0.703520 -0.700162 -0.665818 -0.648877 -0.639341 -0.614967 -0.579134 -0.574008 -0.566536 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6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85926 0.94923 0.91984 1.04296 1.21279 1.15199 0.24135 0.38092 0.35465 1.13242 0.85925 0.95439 0.91003 1.08633 1.14873 1.16994 0.28613 0.33325 0.38435 1.13242 0.85924 0.95489 0.90955 1.20153 1.15820 1.04449 0.40311 0.35004 0.24457 1.13233 0.85936 0.94498 0.90288 1.09244 1.15227 1.18504 0.28088 0.32297 0.39269 1.13276 0.85883 0.99000 0.93154 1.21337 1.14763 0.92591 0.40045 0.37310 0.24833 1.13277 0.85882 0.99044 0.93678 0.93391 1.21645 1.13183 0.25082 0.40664 0.36069 1.15965 0.83047 0.89144 0.65074 0.96770 0.98724 0.95908 0.17146 0.22239 0.13383 1.17443 0.81382 0.73508 0.74649 0.79348 0.88403 0.87914 0.04829 0.14194 0.18186 1.17436 0.81393 0.75282 0.37527 0.87076 0.84104 0.88278 -0.06965 0.00073 -0.23041 1.17435 0.81393 0.75840 0.36083 0.89237 0.80523 0.87578 -0.03600 0.03978 -0.05498 1.17428 0.81395 0.74989 0.40722 0.88013 0.86275 0.89230 -0.00731 0.01790 -0.20684 1.17440 0.81382 0.76852 0.35642 0.79994 0.85630 0.88761 0.07149 0.07368 0.05651 1.17439 0.81387 0.75426 0.62907 0.87284 0.84759 0.88956 0.16071 0.13902 0.18978 1.17429 0.81397 0.74491 0.57038 0.89065 0.84651 0.90626 0.18025 0.14165 0.18122 1.17438 0.81406 0.75103 0.57317 0.86378 0.85176 0.89580 0.11571 0.19793 0.18560 1.17438 0.81391 0.77145 0.31905 0.93386 0.84170 0.78975 0.02584 0.07442 0.05705 1.17439 0.81393 0.77360 0.32927 0.81925 0.80490 0.93547 0.07852 0.06641 0.03600 1.17432 0.81414 0.74694 0.54310 0.90309 0.84712 0.88517 0.17500 0.12703 0.12481 1.17432 0.81400 0.74682 0.58912 0.85852 0.85183 0.91963 0.16695 0.18958 0.21251 1.17433 0.81405 0.74798 0.56195 0.86486 0.84052 0.92538 0.11101 0.14830 0.17154 1.17443 0.81400 0.77107 0.33170 0.79075 0.86485 0.88323 0.04449 0.03864 -0.03132 1.17434 0.81409 0.74850 0.55583 0.87310 0.86649 0.88436 0.14783 0.20504 0.06764 1.17462 0.81398 0.77771 0.62160 0.76141 0.96264 0.76734 0.08721 0.15988 0.07742 1.17435 0.81432 0.74846 0.68851 0.87705 0.82167 0.93643 0.16160 0.11828 0.19544 0.50937 0.20871 0.50406 0.19402 0.51036 0.22514 0.51438 0.24734 0.51053 0.23397 0.50963 0.22213 0.51042 0.23279 0.51446 0.23547 0.51439 0.24286 0.51383 0.24826 0.51158 0.26618 0.51248 0.23756 0.51161 0.26605 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 O O O O O O N 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 -0.245390 -0.264825 -0.258036 -0.265849 -0.221915 -0.219151 0.026011 -0.398560 0.588358 0.370313 0.415738 0.141302 -0.471092 -0.450087 -0.423212 0.198590 0.168259 -0.340718 -0.523281 -0.359921 0.318159 -0.337222 -0.203816 -0.536085 0.281921 0.301922 0.264503 0.238279 0.255496 0.268237 0.256798 0.250078 0.242743 0.237910 0.222234 0.249962 0.222344 0.00000 1.14917438e+00 -2.49338431e+00 5.40561582e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9209 -6.3376 1.3740 7.1122 -114.3465 -147.4522 -135.1164 -1.4111 4.4550 7.0531 17.9585 -15.1472 -2.8114 -1.4111 4.4550 7.0531 62.1442 -137.2525 9.8602 42.6828 -109.4942 -2.4879 -32.8308 -16.7403 18.4427 -44.1357 -6571.5982 -3402.6489 -1144.4649 -349.3111 168.4024 147.5716 189.1091 -26.0152 -4.3993 -1498.5694 -1283.2816 -742.9622 67.8646 67.0861 42.4423 0 -1160.1316543 9.994E-9 9.502E-6 13.351738,-11.2615356,-2.0902024,-1.04912,3.3122032,5.2437811 C01 [X(C17H13N1O6)] 1.1491744 -2.4933843 0.5405616 @ -0.000022670 0.000011384 -0.000029508 -0.000008312 -0.000006025 0.000011267 0.000000359 0.000002360 0.000006132 -0.000010944 -0.000006919 -0.000003124 0.000007151 0.000003582 -0.000022713 0.000000326 0.000002929 -0.000013547 0.000002214 -0.000017380 0.000007482 0.000047306 -0.000009820 0.000028341 -0.000006218 -0.000009177 -0.000018270 -0.000007696 0.000016901 -0.000016419 -0.000000031 -0.000007370 -0.000000137 -0.000011384 0.000012880 0.000006316 -0.000001315 -0.000001919 -0.000007240 0.000005125 0.000007443 0.000008273 -0.000004727 0.000002581 0.000000238 -0.000003436 -0.000006542 -0.000004788 -0.000003239 -0.000002350 -0.000005370 0.000001041 0.000011106 0.000004226 0.000004675 -0.000004982 0.000001562 0.000004437 0.000001343 0.000001738 0.000005973 0.000004185 0.000001491 -0.000006596 0.000000398 0.000006925 0.000013337 0.000004934 0.000001021 0.000007415 -0.000006429 0.000016455 -0.000004162 0.000006716 -0.000010407 0.000005445 -0.000007546 -0.000005746 -0.000000279 -0.000003968 -0.000003735 0.000000176 0.000008522 -0.000004934 -0.000002895 0.000006769 -0.000001958 0.000000744 -0.000005168 -0.000000864 -0.000001659 0.000006696 0.000004436 -0.000001076 0.000002305 0.000008369 -0.000002029 -0.000003943 0.000006109 -0.000003130 -0.000005136 0.000001392 -0.000002644 -0.000000823 0.000008263 0.000000494 -0.000005101 0.000009277 -0.000001772 -0.000002435 0.000009446 314.1849999999998 AuxInfo=1/0/N:24,15,22,18,20,19,13,14,23,9,11,21,10,12,17,16,8,7,5,6,4,3,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:37OOOOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s8;s7s8;;s1s11;s10s11;s9;s9;s2s14;s3s16;s15s17;s11;s12;s4s19;s20s21;s2s3;s4;s8;s13;s14;s15;s18;s19;s20;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000043038 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H13NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.1849999999998 0 1 AuxInfo=1/0/N:24,15,22,18,20,19,13,14,23,9,11,21,10,12,17,16,8,7,5,6,4,3,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:37OOOOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s8;s7s8;;s1s11;s10s11;s9;s9;s2s14;s3s16;s15s17;s11;s12;s4s19;s20s21;s2s3;s4;s8;s13;s14;s15;s18;s19;s20;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24251.inp" -scrdir="/scratch/" chk=000043038-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 000043038 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000058 0.000015 0.053923 0.015272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.881528e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1966.9282836344 266 628 266 85 85 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 37 37 37 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 0 314.1849999999998 AuxInfo=1/0/N:24,15,22,18,20,19,13,14,23,9,11,21,10,12,17,16,8,7,5,6,4,3,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:37OOOOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s8;s7s8;;s1s11;s10s11;s9;s9;s2s14;s3s16;s15s17;s11;s12;s4s19;s20s21;s2s3;s4;s8;s13;s14;s15;s18;s19;s20;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.703184 0.000000 6.362171 2.400054 0.000000 5.629652 7.729243 9.528600 0.000000 4.818106 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2.322901 7.516892 5.784343 5.043036 4.961385 3.817523 2.405101 4.365067 4.975696 4.790690 4.862066 1.393267 2.777682 0.000000 5.016280 2.322666 1.414588 8.646873 6.643779 5.449097 5.675147 4.315724 2.795815 5.180277 6.010272 5.564942 5.902375 2.456590 2.396754 1.412257 0.000000 4.550761 3.647771 2.524179 8.995502 6.571900 4.987832 5.441449 3.849989 2.480011 4.986882 6.069251 5.409922 5.923415 2.890741 1.419121 2.454226 1.397132 0.000000 3.749327 6.313307 8.055110 2.379405 5.159611 6.081289 4.970347 4.324129 4.989554 3.746495 1.417518 2.460784 2.516563 4.698864 6.298213 5.843263 6.991259 7.222802 0.000000 2.407052 6.334157 7.340334 3.772020 6.425369 6.337279 5.670845 3.756923 4.319740 4.219684 2.462314 1.406760 3.765894 4.549501 5.175382 5.534449 6.223149 6.097970 2.835670 0.000000 4.228937 6.862171 8.498774 1.402981 6.520747 7.244321 6.220525 5.152302 5.721408 4.892173 2.453134 2.832404 3.797815 5.451860 6.896763 6.453676 7.512716 7.741030 1.410196 2.457818 0.000000 3.703536 6.874843 8.170222 2.502437 7.060189 7.351498 6.512011 4.922102 5.440904 5.079529 2.834699 2.441437 4.282573 5.388972 6.410994 6.317706 7.167727 7.240197 2.451746 1.411842 1.422953 0.000000 6.768058 1.486577 1.489906 9.099099 7.739798 7.048042 7.055196 6.113754 4.655948 6.611921 7.090555 6.945192 7.026887 3.672563 4.644025 2.308098 2.307341 3.677300 7.746737 7.491353 8.223818 8.107521 0.000000 6.495674 8.592393 10.260350 1.465216 8.871994 9.698285 8.657030 7.547353 8.004391 7.345529 4.906405 5.133596 6.214770 7.621677 9.088804 8.422174 9.456162 9.790432 3.721233 4.306371 2.454598 2.895048 9.870243 0.000000 2.060610 5.891621 6.189729 7.408832 3.963026 2.461313 2.697608 1.101072 2.154620 2.160728 3.828221 3.302055 3.343889 3.441607 2.608521 4.547195 4.777765 4.019997 5.243961 4.464463 6.043626 5.718362 6.773917 8.419652 0.000000 3.923388 6.197422 7.859970 5.053392 2.442856 3.947427 2.660673 3.523982 4.382371 2.131837 2.221116 3.466192 1.095282 4.256273 5.746503 5.556873 6.682724 6.801181 2.793937 4.662181 4.190376 4.952271 7.598494 6.466703 4.236642 0.000000 3.476173 2.825587 4.490960 5.830751 4.189343 4.167448 3.564198 2.818622 2.209452 2.730309 3.057394 3.355751 2.835645 1.092706 3.469160 2.169196 3.447401 3.983288 3.895886 4.357845 4.775666 4.972957 4.206484 6.952958 3.832404 3.451355 0.000000 3.365341 5.275578 4.675986 8.721598 5.789993 3.899380 4.510036 2.699816 2.171639 4.071946 5.436731 4.612675 5.206749 3.453596 1.095288 3.872830 3.392593 2.172874 6.776426 5.425325 7.348330 6.761282 5.680881 9.555698 2.341765 6.155876 4.368672 0.000000 5.360312 4.498908 2.839324 9.972567 7.469375 5.702461 6.311077 4.725144 3.475308 5.937190 7.071761 6.313738 6.936589 3.983136 2.201045 3.449059 2.176979 1.092435 8.243326 6.917990 8.704411 8.105620 4.221973 10.703874 4.711456 7.827862 5.075618 2.527417 0.000000 4.651141 6.652562 8.584048 2.563914 5.043323 6.345915 5.128682 4.990702 5.636851 4.124832 2.188702 3.460432 2.773621 5.203969 7.010216 6.324376 7.571293 7.904727 1.094757 3.930300 2.164234 3.438214 8.127440 4.025845 5.905730 2.610965 4.260457 7.535789 8.959078 0.000000 2.614527 6.673226 7.343267 4.679159 7.147820 6.746637 6.260188 4.068026 4.525346 4.843051 3.447967 2.160988 4.629653 4.941814 5.101666 5.792249 6.251042 5.969668 3.929162 1.093582 3.454594 2.185098 7.676740 4.975457 4.602538 5.597057 4.972684 5.221254 6.658054 5.023808 0.000000 4.569271 7.561318 8.756162 2.789362 8.151763 8.382031 7.582470 5.874680 6.315600 6.141617 3.928475 3.424634 5.375892 6.262902 7.168204 7.070437 7.839090 7.911607 3.447910 2.164238 2.194824 1.093848 8.713325 2.588261 6.622622 6.033711 5.910905 7.489875 8.711161 4.346865 2.502541 0.000000 7.357885 2.119182 2.120692 9.212900 8.652729 8.041272 7.978471 6.882478 5.449483 7.414019 7.599407 7.411641 7.705870 4.431954 5.437219 3.110334 3.107915 4.434424 8.116790 7.778837 8.435746 8.278318 1.100871 9.852838 7.593545 8.288740 4.882799 6.460359 4.894774 8.513580 7.923772 8.770490 0.000000 7.472098 2.123654 2.123132 9.833338 7.809542 7.163867 7.230845 6.641067 5.209621 6.997771 7.708537 7.691574 7.464962 4.230019 5.197773 2.952890 2.951770 4.234921 8.381641 8.358513 8.982234 8.974552 1.105730 10.688214 7.248153 7.928245 4.696696 6.206728 4.713630 8.659011 8.603128 9.639630 1.842079 0.000000 6.476698 9.248409 10.767452 2.134543 9.149382 9.872759 8.876641 7.666335 8.261719 7.545881 5.135123 5.184951 6.474501 8.062319 9.284268 8.935123 9.884979 10.074467 4.087510 4.228541 2.778772 2.880787 10.509720 1.107534 8.438277 6.787627 7.468712 9.633539 10.943467 4.517512 4.766485 2.384298 10.529557 11.360518 0.000000 7.494610 9.285297 11.074845 2.046905 9.489824 10.496182 9.395246 8.473110 8.923586 8.148135 5.726029 6.112949 6.940775 8.451205 10.055132 9.226315 10.322016 10.732835 4.425992 5.372681 3.328366 3.966662 10.576837 1.099550 9.366817 7.051961 7.707109 10.558637 11.669720 4.489479 6.071454 3.682177 10.523778 11.352402 1.803802 0.000000 6.502779 8.128459 9.706208 2.134619 9.218884 9.867837 8.897801 7.568057 7.834796 7.534313 5.142839 5.187536 6.505869 7.384980 8.828836 8.034266 9.004582 9.397646 4.097344 4.233964 2.783667 2.886211 9.317582 1.107471 8.472186 6.875398 6.802710 9.347591 10.272394 4.531325 4.773249 2.386932 9.201047 10.188100 1.811390 1.803725 0.000000 C17H13NO6 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 0 314.1849999999998 AuxInfo=1/0/N:24,15,22,18,20,19,13,14,23,9,11,21,10,12,17,16,8,7,5,6,4,3,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:37OOOOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s5s6;s1;s8;s7s8;;s1s11;s10s11;s9;s9;s2s14;s3s16;s15s17;s11;s12;s4s19;s20s21;s2s3;s4;s8;s13;s14;s15;s18;s19;s20;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2986640 0.1547166 0.1221599 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= 14535 NPrTT= 76009 LenC2= 12252 LenP2D= 38921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.49D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 259 259 259 259 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1159.71877695668 -1159.79247777519 -0.073700818516 -1154.15070242300 5.641775352190 -1159.75984578143 -5.609143358427 -1159.01118101531 0.748664766121 -1160.11191214843 -1.100731133123 -1160.12166659981 -0.009754451377 -1160.12796514720 -0.006298547391 -1160.13034046423 -0.002375317031 -1160.13127499103 -0.000934526798 -1160.13134215273 -0.000067161703 -1160.13135031929 -0.000008166559 -1160.13166096457 -0.000310645285 -1160.13166114101 -0.000000176432 -1160.13166108769 0.000000053319 -1160.13166212941 -0.000001041723 -1160.13166219809 -0.000000068683 -1160.13166221399 -0.000000015900 -1160.13166221605 -0.000000002053 -1160.13166221624 -0.000000000194 -1160.13166221627 -0.000000000026 -1160.13166222 21 1.154916047800e+03 -6.645023331446e+03 2.363047337795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061432. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 9.89D+02 1.50D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 5.63D+02 5.81D+00. 111 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.30D+00 1.15D-01. 111 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 2.13D-03 3.91D-03. 98 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 3.96D-07 5.13D-05. 22 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 4.15D-11 7.38D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 5.60D-15 7.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 567 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.046 -41.702 227.532 -12.214 -8.334 185.859 595.554 -136.020 480.796 -71.516 -41.391 465.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3921.600S 2017-05-12T05:42:50.000+02:00 -18.82141 -18.81967 -18.80928 -18.80614 -18.79218 -18.79072 -14.20343 -10.02612 -9.99142 -9.98348 -9.98229 -9.98196 -9.98043 -9.97726 -9.96341 -9.95224 -9.94572 -9.93396 -9.93152 -9.92857 -9.92762 -9.92610 -9.92604 -9.92150 -1.09868 -1.03868 -0.98385 -0.98214 -0.95519 -0.94330 -0.80724 -0.80556 -0.78856 -0.73192 -0.71646 -0.70352 -0.70016 -0.66582 -0.64888 -0.63934 -0.61497 -0.57913 -0.57401 -0.56654 -0.55938 -0.50601 -0.50037 -0.49466 -0.48815 -0.47647 -0.47008 -0.46819 -0.46323 -0.45557 -0.44084 -0.43240 -0.42600 -0.42174 -0.41315 -0.40880 -0.40494 -0.39685 -0.38932 -0.38882 -0.37107 -0.36829 -0.36636 -0.35630 -0.34825 -0.33283 -0.32487 -0.32208 -0.31877 -0.31416 -0.29754 -0.29056 -0.28677 -0.26184 -0.25892 -0.24962 -0.23853 -0.23129 -0.23072 -0.19853 -0.19206 -0.13994 -0.07256 -0.05781 -0.04542 -0.04170 -0.00412 0.01703 0.02757 0.03494 0.04311 0.06214 0.07244 0.07940 0.08682 0.08972 0.09545 0.09984 0.10611 0.11652 0.11958 0.12234 0.13089 0.13695 0.14022 0.15206 0.15684 0.15782 0.16107 0.17099 0.17498 0.18019 0.18665 0.19168 0.19846 0.20619 0.21359 0.21789 0.22676 0.22891 0.23486 0.23832 0.24197 0.25399 0.26311 0.26622 0.26750 0.27316 0.27980 0.28373 0.28688 0.29696 0.30333 0.31937 0.32226 0.32526 0.32889 0.33778 0.33959 0.34213 0.35194 0.35566 0.36469 0.36885 0.37442 0.37779 0.38181 0.38943 0.39142 0.39428 0.40019 0.40220 0.40625 0.41743 0.41939 0.42386 0.43858 0.43990 0.44872 0.47502 0.47926 0.48402 0.49479 0.50390 0.52027 0.52798 0.53511 0.54893 0.55672 0.56956 0.58238 0.58716 0.59500 0.59963 0.61124 0.61901 0.62746 0.63780 0.65603 0.66968 0.69018 0.70244 0.71657 0.71950 0.74351 0.75187 0.75296 0.75673 0.76652 0.77943 0.78548 0.79747 0.80956 0.81610 0.83245 0.84391 0.85303 0.86615 0.88587 0.89546 0.90091 0.93014 0.94114 0.95608 0.95877 0.97337 0.98564 0.99965 1.02070 1.03104 1.03278 1.03738 1.05424 1.06209 1.06928 1.07823 1.08466 1.10255 1.12584 1.15140 1.16987 1.18277 1.19613 1.22956 1.24887 1.29908 1.33272 1.34471 1.37422 1.41986 1.42773 1.45717 1.61123 1.73528 1.73631 1.75347 1.76977 1.81569 22.24223 22.33590 22.44711 22.46578 22.49987 22.51839 22.53966 22.55291 22.57097 22.60512 22.62452 22.65174 22.69277 22.70691 22.72229 22.76138 22.76975 31.36374 41.46736 41.51993 41.53310 41.53997 41.55946 41.56908 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 O O O O O O N 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 -0.245398 -0.264804 -0.258037 -0.265829 -0.221907 -0.219150 0.026001 -0.398682 0.588463 0.370363 0.415839 0.141260 -0.471145 -0.450042 -0.423274 0.198536 0.168288 -0.340701 -0.523288 -0.359953 0.318094 -0.337141 -0.203842 -0.536095 0.281935 0.301937 0.264481 0.238296 0.255492 0.268233 0.256804 0.250058 0.242749 0.237914 0.222238 0.249962 0.222347 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O N C C C C C C C C C C C C C C C C C -0.245398 -0.264804 -0.258037 -0.265829 -0.221907 -0.219150 0.026001 -0.116748 0.588463 0.370363 0.415839 0.141260 -0.169208 -0.185561 -0.184978 0.198536 0.168288 -0.085209 -0.255055 -0.103149 0.318094 -0.087083 0.276821 0.158451 0.00000 1.21908180e+00 -2.45106239e+00 5.79649666e-01 3.03046398e+02 -4.17023518e+01 2.27531680e+02 -1.22141545e+01 -8.33352660e+00 1.85858953e+02 -10.8881 -5.3219 -0.0006 0.0006 0.0007 4.0876 19.5332 21.9677 49.3386 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4703 21.8733 49.3271 62.1887 70.1563 76.5760 82.6011 125.0307 133.0786 140.0853 190.4684 211.7533 233.9320 235.8314 256.3023 281.8708 304.7349 340.7756 345.4816 373.1264 398.4380 407.4655 419.5576 431.5173 446.9070 515.8846 525.7747 557.7449 576.2944 590.8045 600.6346 616.4973 632.7920 677.0197 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