Gaussian 09 GINC-KIMIK2033 CBGUSER 000209634 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.20939999999985 0 1 AuxInfo=1/0/N:11,20,21,16,18,17,19,8,12,14,13,15,6,7,9,10,4,5,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:44ONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s6s7;s5;s5;s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11800.inp" -scrdir="/scratch/" chk=000209634.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209634 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 14 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 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 4 34 3 7 11 4 5 22 6 23 9 10 24 8 25 26 8 27 28 29 30 12 14 13 15 31 32 33 16 35 17 36 18 37 19 38 20 39 21 40 20 41 21 42 43 44 1.4341 0.9876 1.4965 1.4949 1.4906 1.5614 1.5553 1.1254 1.5356 1.1172 1.52 1.5156 1.1276 1.5307 1.1071 1.1087 1.5374 1.1106 1.113 1.1063 1.1063 1.4025 1.4038 1.4063 1.4017 1.1012 1.1047 1.1049 1.3975 1.0894 1.3962 1.0884 1.397 1.0908 1.3984 1.0895 1.3983 1.0886 1.3988 1.0883 1.3986 1.0887 1.3974 1.0884 1.0875 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 4 3 3 7 2 2 2 4 4 5 1 1 1 3 3 6 3 3 3 9 9 10 4 4 4 8 8 25 2 2 2 8 8 27 6 6 6 7 7 29 5 5 12 5 5 13 2 2 2 31 31 32 9 9 16 10 10 17 9 9 18 10 10 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 34 7 11 11 4 5 22 5 22 22 3 6 23 6 23 23 9 10 24 10 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 12 14 14 13 15 15 31 32 33 32 33 33 16 35 35 17 36 36 18 37 37 19 38 38 20 39 39 21 40 40 20 41 41 21 42 42 18 43 43 19 44 44 110.4422 110.1694 114.1737 111.6292 114.0241 112.7818 105.1292 109.1879 107.1043 108.2363 111.49 110.4955 101.4419 112.0741 110.3762 110.4853 109.2062 115.6365 106.3455 109.2662 108.3412 107.7921 112.8187 109.2595 108.7508 109.9893 109.8991 105.8795 114.4801 108.4619 107.0294 110.3952 110.0676 106.0139 110.9792 110.1582 109.9531 110.1975 109.9044 105.509 121.2002 119.3288 119.4704 117.9267 122.8686 119.191 109.6502 114.8739 108.5169 108.4017 106.6186 108.4618 120.1531 119.9984 119.843 120.3812 119.9956 119.6199 120.1845 119.9021 119.9102 120.2362 120.2118 119.532 120.2455 119.7929 119.9612 120.185 119.8502 119.9647 120.1993 119.8039 119.9968 120.3694 119.6719 119.9586 119.7468 120.1291 120.124 119.6368 120.1483 120.2149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 7 7 7 11 11 11 3 3 3 11 11 11 3 3 3 7 7 7 2 2 2 5 5 5 22 22 22 2 2 2 4 4 4 22 22 22 1 1 1 3 3 3 23 23 23 3 3 10 10 24 24 3 3 9 9 24 24 4 4 4 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 9 9 35 35 10 10 36 36 9 9 37 37 10 10 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 3 6 23 4 5 22 4 5 22 8 27 28 8 27 28 31 32 33 31 32 33 1 6 23 1 6 23 1 6 23 9 10 24 9 10 24 9 10 24 8 25 26 8 25 26 8 25 26 12 14 12 14 12 14 13 15 13 15 13 15 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 16 35 16 35 18 37 18 37 17 36 17 36 19 38 19 38 20 39 20 39 21 40 21 40 20 41 20 41 21 42 21 42 18 43 18 43 19 44 19 44 16 43 16 43 17 44 17 44 -63.4261 61.9081 179.092 52.9479 178.222 -64.0578 -73.5863 51.6878 169.408 -55.706 -179.4649 66.5542 72.2424 -51.5165 -165.4975 174.5661 52.2207 -69.3391 48.7949 -73.5505 164.8897 74.2566 -50.1957 -173.802 -52.9004 -177.3527 59.0411 -169.8858 65.6618 -57.9444 166.6645 42.972 -76.6286 -65.4779 170.8295 51.2289 50.7882 -72.9043 167.495 -77.0255 160.2999 45.1688 47.9773 -74.6972 170.1716 171.5224 48.8478 -66.2833 -77.565 102.1431 49.8155 -130.4765 167.0023 -13.2897 -154.0141 27.3459 82.3247 -96.3153 -35.2082 146.1518 -49.72 72.601 -171.5308 72.5456 -165.1334 -49.2652 -171.2666 -48.9456 66.9225 54.5281 -67.7701 176.3673 177.2463 54.9482 -60.9144 -66.0635 171.6384 55.7758 179.9305 -0.9266 0.2229 179.3658 -179.9537 -0.6057 -0.2406 179.1075 -178.7721 0.5703 -0.0805 179.2619 178.846 -2.7881 0.2224 178.5883 -0.087 179.6971 -179.2312 0.5529 -0.0398 179.8409 -179.3846 0.4961 0.1222 -179.8813 -179.2258 0.7707 -0.2458 179.6152 -178.6228 1.2383 -0.0332 179.8551 -179.8169 0.0713 0.0188 -179.9644 -179.8618 0.155 0.0155 -179.8727 -179.9809 0.1308 0.1237 -179.8931 -179.737 0.2462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 14878 NPrTT= 75201 LenC2= 13614 LenP2D= 43886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.54D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00485 0.00507 0.00530 0.00558 0.00893 0.01120 0.01226 0.01449 0.01496 0.01771 0.02040 0.02055 0.02078 0.02087 0.02091 0.02105 0.02107 0.02110 0.02110 0.02114 0.02115 0.02117 0.02117 0.02119 0.02125 0.02156 0.02303 0.02692 0.04081 0.04183 0.04232 0.04475 0.04807 0.04892 0.05083 0.05488 0.05703 0.05859 0.06447 0.06543 0.06687 0.06920 0.07316 0.07412 0.07837 0.08330 0.09296 0.09447 0.10525 0.12368 0.14668 0.15698 0.15764 0.15986 0.15993 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16009 0.16054 0.16272 0.17003 0.18479 0.18884 0.20496 0.21301 0.21965 0.21998 0.22003 0.22029 0.22841 0.23483 0.23641 0.25216 0.25481 0.26520 0.27943 0.28142 0.28272 0.29379 0.30258 0.30658 0.30864 0.30918 0.31639 0.32096 0.32243 0.32464 0.32602 0.32754 0.32864 0.32908 0.33013 0.33030 0.33204 0.33557 0.34555 0.34757 0.34880 0.34972 0.34984 0.34991 0.35003 0.35045 0.35116 0.35207 0.36218 0.39381 0.41472 0.41623 0.41678 0.41879 0.45118 0.45280 0.45558 0.45824 0.45931 0.45980 0.46118 0.49162 0.49852 RFO step: Lambda=-5.47057346D-07. 1 2 0.00147407 0.00000085 0.00000048 0.00000018 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 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 A81 A82 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 2.80396 1.87161 2.81486 2.80036 2.77951 2.95514 2.94902 2.10609 2.92316 2.08357 2.91378 2.90004 2.09361 2.92852 2.09660 2.08950 2.93445 2.08998 2.09841 2.09762 2.09133 2.68128 2.67984 2.68212 2.67885 2.09061 2.11958 2.08221 2.66920 2.07187 2.66812 2.07432 2.67098 2.07258 2.67160 2.06699 2.67353 2.07164 2.67299 2.07139 2.67159 2.07128 2.67170 2.07171 2.07108 2.07114 1.89615 1.94497 2.08665 1.99888 1.96651 1.98091 1.84409 1.94354 1.83791 1.87992 1.94549 1.95107 1.80060 1.93734 1.91313 1.91124 1.91427 2.00406 1.86228 1.93155 1.85631 1.88809 1.96642 1.88606 1.89971 1.89811 1.94163 1.86857 1.96714 1.89547 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0.00017 -0.00014 0.00022 -0.00036 -0.00018 -0.00026 -0.00008 2.80345 1.87149 2.81496 2.80046 2.77971 2.95541 2.94973 2.10587 2.92306 2.08340 2.91370 2.90013 2.09352 2.92831 2.09658 2.08963 2.93420 2.09002 2.09852 2.09758 2.09142 2.68119 2.67992 2.68214 2.67878 2.09065 2.11939 2.08226 2.66921 2.07193 2.66809 2.07433 2.67094 2.07261 2.67167 2.06691 2.67349 2.07166 2.67302 2.07141 2.67166 2.07129 2.67168 2.07172 2.07110 2.07116 1.89615 1.94506 2.08633 1.99871 1.96618 1.98053 1.84396 1.94387 1.83815 1.88025 1.94524 1.95110 1.80105 1.93756 1.91289 1.91103 1.91468 2.00434 1.86196 1.93118 1.85648 1.88789 1.96664 1.88597 1.89990 1.89820 1.94144 1.86833 1.96718 1.89552 1.88843 1.93760 1.89779 1.87445 1.91117 1.93320 1.92175 1.91538 1.92775 1.85410 2.11626 2.09726 2.06954 2.06599 2.15162 2.06461 1.89702 2.02441 1.92398 1.86257 1.87125 1.87816 2.10718 2.08710 2.08860 2.11562 2.07940 2.08809 2.10880 2.07824 2.09590 2.10720 2.08695 2.08834 2.09913 2.09049 2.09353 2.09394 2.09292 2.09632 2.09744 2.09033 2.09540 2.10183 2.08876 2.09257 2.08427 2.09894 2.09997 2.08317 2.09980 2.10021 -1.25932 0.92047 2.97246 0.97750 -3.07650 -1.02039 -1.41896 0.81023 2.86634 -1.02661 3.10208 1.07257 1.40949 -0.74501 -2.77451 -2.88474 1.30085 -0.83854 1.02344 -1.07415 3.06964 1.28665 -0.90068 -3.01396 -0.96171 3.13414 1.02086 -2.99512 1.10073 -1.01255 3.01116 0.82344 -1.26798 -1.03131 3.06416 0.97273 0.97623 -1.21149 2.98027 -1.31026 2.87524 0.85198 0.87379 -1.22390 3.03602 2.98816 0.89048 -1.13279 -1.40301 1.72111 0.82612 -2.33294 2.87263 -0.28643 -2.74379 0.44593 1.36031 -1.73316 -0.66679 2.52292 -0.90461 1.21015 -3.02743 1.18602 -2.98240 -0.93680 -3.04371 -0.92894 1.11666 0.97965 -1.14586 3.09886 3.11060 0.98509 -1.05338 -1.11414 3.04353 1.00507 3.11961 -0.04840 -0.00478 3.11039 -3.12424 -0.00624 0.00034 3.11835 -3.09197 0.03641 0.00393 3.13232 3.08804 -0.09390 -0.00547 3.09578 0.00560 3.13724 -3.10955 0.02209 0.00056 3.14065 -3.12776 0.01233 0.00331 -3.14131 -3.11446 0.02410 0.00255 3.13692 -3.09867 0.03570 -0.00188 3.13539 -3.13350 0.00377 -0.00357 -3.14115 3.13953 0.00195 -0.00253 -3.13980 -3.14108 0.00484 0.00204 3.13962 -3.13232 0.00526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000032 0.005959 0.001474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.795018e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 4 34 3 7 11 4 5 22 6 23 9 10 24 8 25 26 8 27 28 29 30 12 14 13 15 31 32 33 16 35 17 36 18 37 19 38 20 39 21 40 20 41 21 42 43 44 1.4838 0.9904 1.4896 1.4819 1.4709 1.5638 1.5606 1.1145 1.5469 1.1026 1.5419 1.5346 1.1079 1.5497 1.1095 1.1057 1.5528 1.106 1.1104 1.11 1.1067 1.4189 1.4181 1.4193 1.4176 1.1063 1.1216 1.1019 1.4125 1.0964 1.4119 1.0977 1.4134 1.0968 1.4137 1.0938 1.4148 1.0963 1.4145 1.0961 1.4137 1.0961 1.4138 1.0963 1.096 1.096 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A81 A82 4 3 3 7 2 2 2 4 4 5 1 1 1 3 3 6 3 3 3 9 9 10 4 4 4 8 8 25 2 2 2 8 8 27 6 6 6 7 7 29 5 5 12 5 5 13 2 2 2 31 31 32 9 9 16 10 10 17 9 9 18 10 10 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 34 7 11 11 4 5 22 5 22 22 3 6 23 6 23 23 9 10 24 10 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 12 14 14 13 15 15 31 32 33 32 33 33 16 35 35 17 36 36 18 37 37 19 38 38 20 39 39 21 40 40 20 41 41 21 42 42 18 43 43 19 44 44 108.6414 111.4387 119.5564 114.5274 112.6728 113.4978 105.6584 111.3564 105.3046 107.7113 111.4683 111.788 103.167 111.0016 109.6142 109.506 109.6793 114.8241 106.7007 110.6695 106.359 108.1798 112.6675 108.0633 108.8454 108.7535 111.2472 107.0612 112.7089 108.6026 108.1901 111.0213 108.7328 107.4109 109.5092 110.76 110.1121 109.7193 110.4766 106.2242 121.2628 120.1534 118.5757 118.3897 123.2648 118.2914 108.6943 116.0175 110.2373 106.6945 107.2172 107.5972 120.7312 119.5859 119.6654 121.2164 119.1406 119.6386 120.8262 119.0768 120.0831 120.7347 119.5742 119.651 120.2717 119.776 119.9499 119.9736 119.9154 120.111 120.1753 119.766 120.0584 120.4255 119.6796 119.8936 119.4192 120.262 120.3184 119.3572 120.3109 120.3314 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 7 7 7 11 11 11 3 3 3 11 11 11 3 3 3 7 7 7 2 2 2 5 5 5 22 22 22 2 2 2 4 4 4 22 22 22 1 1 1 3 3 3 23 23 23 3 3 10 10 24 24 3 3 9 9 24 24 4 4 4 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 9 9 35 35 10 10 36 36 9 9 37 37 10 10 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 3 6 23 4 5 22 4 5 22 8 27 28 8 27 28 31 32 33 31 32 33 1 6 23 1 6 23 1 6 23 9 10 24 9 10 24 9 10 24 8 25 26 8 25 26 8 25 26 12 14 12 14 12 14 13 15 13 15 13 15 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 16 35 16 35 18 37 18 37 17 36 17 36 19 38 19 38 20 39 20 39 21 40 21 40 20 41 20 41 21 42 21 42 18 43 18 43 19 44 19 44 16 43 16 43 17 44 17 -72.0375 52.8482 170.4171 56.0117 -176.2556 -58.4559 -81.3276 46.4051 164.2048 -58.7982 177.7555 61.4648 80.8153 -42.631 -158.9217 -165.3122 74.5137 -48.0679 58.5823 -61.5918 175.8266 73.6973 -51.6267 -172.7248 -55.155 179.521 58.423 -171.6208 63.0552 -58.0429 172.4804 47.1371 -72.71 -59.1073 175.5494 55.7022 55.8781 -69.4652 170.6876 -75.0662 164.7563 48.8182 50.0783 -70.0992 173.9627 171.24 51.0625 -64.8756 -80.4145 98.5322 47.2818 -133.7715 164.5576 -16.4957 -157.1723 25.5518 78.0024 -99.2735 -38.1485 144.5755 -51.8409 69.2985 -173.5072 67.9385 -170.9222 -53.7279 -174.3866 -53.2473 63.947 56.1243 -65.6423 177.5712 178.2168 56.4501 -60.3363 -63.8262 174.4071 57.6207 178.7303 -2.7988 -0.2326 178.2383 -178.9949 -0.3509 -0.0202 178.6239 -177.1463 2.087 0.2671 179.5003 176.9315 -5.3787 -0.3469 177.3429 0.3031 179.7491 -178.1665 1.2794 0.0131 179.9367 -179.2164 0.7072 0.204 -179.9674 -178.4265 1.4021 0.1491 179.7411 -177.539 2.053 -0.1163 179.6562 -179.5612 0.2112 -0.217 -179.9771 179.8595 0.0994 -0.1348 -179.9071 -179.9629 0.2648 0.1373 179.8973 -179.4538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.20939999999985 AuxInfo=1/0/N:11,20,21,16,18,17,19,8,12,14,13,15,6,7,9,10,4,5,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:44ONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s6s7;s5;s5;s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.150846 0.000000 2.476942 1.496535 0.000000 1.434132 2.565171 1.561373 0.000000 2.884919 2.541846 1.555262 2.540269 0.000000 2.440689 2.992162 2.568666 1.535598 3.921622 0.000000 3.693838 1.494858 2.452939 2.932775 3.857629 2.528157 0.000000 3.141365 2.550052 2.954254 2.554245 4.399512 1.530677 1.537384 0.000000 3.497232 3.841963 2.506927 3.012469 1.520018 4.428590 4.951063 5.300531 0.000000 4.257865 2.966285 2.599175 3.929543 1.515630 5.153474 4.403821 5.330942 2.475458 0.000000 3.111467 1.490620 2.507705 3.210777 2.971089 3.757007 2.469660 3.144011 4.447100 3.265789 0.000000 4.717420 4.498882 3.231855 3.928056 2.546765 5.120952 5.479701 5.995808 1.402467 2.969032 5.378406 0.000000 4.984844 4.128183 3.840405 4.982598 2.504288 6.311332 5.614881 6.479119 3.207279 1.406340 4.002192 3.777813 0.000000 3.435645 4.806559 3.435898 3.343022 2.524157 4.790382 5.835610 5.865093 1.403777 3.626269 5.183885 2.423767 4.021705 0.000000 5.171290 3.027941 3.019538 4.554315 2.562786 5.496624 4.253966 5.471865 3.396078 1.401706 3.656986 3.401842 2.421867 4.724451 0.000000 5.637228 5.826148 4.478421 4.882154 3.828272 6.009812 6.705544 7.071449 2.426699 4.293330 6.709525 1.397486 4.902756 2.795099 4.722324 0.000000 6.322357 5.054141 4.997129 6.269435 3.799258 7.516930 6.496250 7.538375 4.444335 2.431699 4.897312 4.733621 1.396171 5.313577 2.796165 5.780512 0.000000 4.620516 6.066371 4.627619 4.426246 3.813319 5.731506 6.998836 6.961245 2.427794 4.770518 6.554775 2.796180 5.092485 1.396995 5.746840 2.419094 6.263117 0.000000 6.470379 4.204324 4.399063 5.935992 3.838140 6.849020 5.365339 6.693903 4.583469 2.427842 4.618242 4.441722 2.791867 5.863973 1.398398 5.630869 2.417198 6.806845 0.000000 5.600850 6.501429 5.057377 5.094494 4.326185 6.282675 7.381717 7.503963 2.806305 5.043427 7.217262 2.424222 5.468172 2.423476 5.749592 1.398312 6.469675 1.398591 6.711109 0.000000 6.967652 5.089561 5.227032 6.676430 4.325259 7.753217 6.393690 7.635736 5.016149 2.810761 5.165270 5.017912 2.422806 6.115490 2.425751 6.107206 1.398842 7.034955 1.397429 7.034537 0.000000 3.407201 2.094078 1.125360 2.176670 2.186481 2.831691 2.670492 3.311840 2.656858 2.953093 3.420093 2.869369 4.320492 3.758830 2.971552 4.053588 5.346910 4.724109 4.333168 4.848038 5.356454 0.000000 1.985096 3.516169 2.213778 1.117223 2.780439 2.192501 3.923115 3.515434 2.641464 4.252012 4.218353 3.466186 5.244195 2.692449 4.952984 4.160654 6.569221 3.543728 6.340787 4.196851 7.040982 2.502516 0.000000 2.389362 2.897748 2.162766 2.653104 1.127646 4.089163 4.207966 4.522549 2.158883 2.147836 2.779986 3.442991 2.619396 2.580681 3.392328 4.578524 3.988992 3.972188 4.533064 4.791942 4.775269 3.085640 2.975320 0.000000 3.363747 3.482817 2.928429 2.169194 4.320865 1.107146 2.880395 2.174254 4.590508 5.486154 4.537396 4.993051 6.748812 5.048851 5.646235 5.760229 7.906255 5.808858 6.991411 6.133650 8.015357 2.747710 2.449555 4.723730 0.000000 2.578776 3.968133 3.511945 2.163774 4.694238 1.108726 3.485668 2.174284 5.076434 6.030728 4.486041 5.862565 7.089486 5.157651 6.506552 6.614800 8.355273 6.000438 7.868284 6.679574 8.701461 3.857531 2.554552 4.673363 1.768271 0.000000 4.513375 2.125937 3.409473 3.956579 4.661574 3.494507 1.110630 2.187951 5.887452 4.970917 2.637031 6.417987 6.077162 6.802254 4.688406 7.692419 6.803013 8.015140 5.598360 8.411456 6.597619 3.666318 4.991276 4.926663 3.881049 4.332315 0.000000 4.384969 2.108994 2.716051 3.323325 4.156966 2.830328 1.112992 2.185532 5.035244 4.619292 3.394983 5.281858 5.946590 6.037844 4.218293 6.438092 6.758817 7.070412 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0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:11,20,21,16,18,17,19,8,12,14,13,15,6,7,9,10,4,5,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:44ONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s6s7;s5;s5;s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.149314 0.000000 2.519030 1.489561 0.000000 1.483794 2.541658 1.563791 0.000000 2.980291 2.551033 1.560553 2.580345 0.000000 2.509642 2.959566 2.563619 1.546869 3.951276 0.000000 3.744747 1.481886 2.455276 2.949122 3.864074 2.533818 0.000000 3.192166 2.526663 2.968392 2.577221 4.441238 1.549707 1.552846 0.000000 3.519107 3.880089 2.536420 3.012705 1.541908 4.429593 4.982909 5.333778 0.000000 4.392312 3.008406 2.607935 3.975280 1.534633 5.169766 4.392421 5.367318 2.530425 0.000000 3.277526 1.470856 2.558065 3.332099 3.034847 3.878776 2.483760 3.236858 4.527471 3.323825 0.000000 4.752169 4.606809 3.301177 3.931568 2.580972 5.112554 5.556439 6.051561 1.418870 3.020253 5.495863 0.000000 5.186726 4.200857 3.877017 5.080471 2.537875 6.391608 5.648370 6.579122 3.236424 1.419315 4.114342 3.764749 0.000000 3.403921 4.808221 3.453193 3.330653 2.566173 4.789413 5.850787 5.877588 1.418111 3.717332 5.254163 2.439077 4.116682 0.000000 5.286411 3.090144 3.031011 4.574242 2.598303 5.460930 4.208938 5.462895 3.492368 1.417585 3.686928 3.523051 2.435406 4.842446 0.000000 5.643440 5.933051 4.550671 4.872329 3.880673 5.983866 6.784076 7.114251 2.461006 4.374019 6.834325 1.412479 4.922699 2.819149 4.870232 0.000000 6.546819 5.165673 5.051927 6.378006 3.851712 7.601034 6.545589 7.653199 4.493445 2.466804 5.031152 4.733885 1.411910 5.427240 2.823243 5.810124 0.000000 4.568414 6.093620 4.665318 4.405393 3.872362 5.714613 7.030921 6.970820 2.462324 4.882294 6.643225 2.821255 5.195926 1.413423 5.897254 2.442368 6.386669 0.000000 6.625999 4.307580 4.432827 5.980955 3.889575 6.834807 5.349214 6.715365 4.679342 2.461034 4.686363 4.540581 2.813018 5.996231 1.413749 5.763043 2.441399 6.969037 0.000000 5.573633 6.576886 5.120594 5.078006 4.392451 6.256859 7.443988 7.530111 2.850734 5.153969 7.333565 2.451817 5.542143 2.450559 5.914815 1.414772 6.559179 1.413746 6.875762 0.000000 7.174744 5.215324 5.281954 6.764139 4.386874 7.797656 6.423580 7.717923 5.096110 2.854203 5.282177 5.067509 2.447405 6.249073 2.453965 6.188627 1.414486 7.188193 1.413802 7.167892 0.000000 3.429898 2.087347 1.114494 2.146528 2.176152 2.766512 2.635087 3.279174 2.712295 2.915670 3.429398 2.975076 4.300971 3.812104 2.928044 4.172001 5.335135 4.808933 4.300905 4.961556 5.340136 0.000000 2.040257 3.477115 2.195153 1.102578 2.805572 2.178868 3.911122 3.517698 2.624783 4.270312 4.321321 3.416763 5.313032 2.703263 4.938070 4.103947 6.638068 3.536292 6.340413 4.160971 7.081465 2.452904 0.000000 2.539054 2.871480 2.157877 2.738644 1.107890 4.179964 4.222008 4.600247 2.137096 2.154866 2.845634 3.434555 2.669935 2.592254 3.407407 4.589594 4.056987 3.998810 4.575739 4.819847 4.841967 3.065312 3.062480 0.000000 3.431726 3.393811 2.864369 2.165181 4.276405 1.109471 2.823386 2.176707 4.549350 5.390040 4.577299 4.926830 6.706858 5.045424 5.479782 5.699021 7.848655 5.806940 6.826753 6.105692 7.905488 2.611956 2.432706 4.746958 0.000000 2.668447 3.952002 3.512626 2.172645 4.745155 1.105716 3.507528 2.205933 5.062722 6.079406 4.667405 5.812836 7.220389 5.139644 6.492311 6.525494 8.491534 5.937959 7.880285 6.587532 8.786636 3.783691 2.532688 4.813845 1.781399 0.000000 4.560145 2.113006 3.403784 3.971339 4.658217 3.507240 1.105971 2.206041 5.913164 4.952103 2.608606 6.495949 6.104463 6.808091 4.637444 7.774107 6.852053 8.040226 5.581049 8.472649 6.629443 3.626454 4.978298 4.925766 3.831418 4.372942 0.000000 4.412567 2.111024 2.696079 3.305296 4.125517 2.788338 1.110433 2.179897 5.041980 4.550595 3.389278 5.333586 5.909796 6.037209 4.110418 6.498779 6.727640 7.091967 5.213099 7.298158 6.436994 2.390364 4.058955 4.726353 2.621794 3.820987 1.786390 0.000000 2.985615 2.833657 3.421108 2.918099 4.697496 2.202993 2.192405 1.110013 5.701443 5.645111 3.013366 6.614938 6.704736 6.092807 5.914256 7.701177 7.804094 7.260891 7.134939 7.993761 7.999015 4.011233 3.931091 4.595136 3.102236 2.520507 2.523241 3.098648 0.000000 4.189581 3.476500 3.959012 3.528120 5.478543 2.192213 2.199644 1.106684 6.299171 6.352486 4.202738 6.898541 7.606132 6.847159 6.301994 7.899051 8.629367 7.858579 7.502354 8.342079 8.589014 4.071858 4.342350 5.695737 2.474252 2.575768 2.557633 2.507481 1.772941 0.000000 4.328298 2.104856 3.458137 4.316623 3.970847 4.630372 2.720190 3.683246 5.492902 3.941756 1.106301 6.346772 4.654088 6.310256 4.003352 7.723573 5.319927 7.695364 4.758835 8.321434 5.371766 4.154588 5.333198 3.861869 5.256517 5.439719 2.381457 3.588596 3.443277 4.468925 0.000000 2.832898 2.206537 3.045431 3.290738 3.585921 3.727320 2.861255 3.068160 4.951733 4.182884 1.121635 6.073227 4.874126 5.410504 4.725496 7.326586 5.893342 6.788902 5.770479 7.641453 6.292424 4.027707 4.317655 3.134936 4.626664 4.288147 2.986673 3.910233 2.487268 4.026649 1.787426 0.000000 3.487360 2.121020 2.765642 3.689410 2.623005 4.577946 3.428337 4.198336 4.133959 2.675304 1.101860 5.156653 3.179580 4.840791 3.315704 6.493038 4.109626 6.245950 4.214738 6.962162 4.559068 3.681930 4.517940 2.266456 5.249103 5.348622 3.630614 4.196969 3.986697 5.217381 1.777534 1.794279 0.000000 0.990412 2.918554 2.790324 2.030280 3.407717 2.637059 3.396814 2.814029 4.256803 4.633312 2.744131 5.484383 5.411862 4.287112 5.432884 6.487457 6.699095 5.514405 6.716078 6.506875 7.273428 3.774377 2.868619 2.891384 3.686821 2.822691 4.028526 4.256189 2.315885 3.812032 3.698970 2.050134 3.135932 0.000000 5.264416 4.414390 3.331409 4.289880 2.784892 5.308097 5.309753 6.046687 2.179763 2.770585 5.404921 1.096385 3.658485 3.434422 2.830154 2.174876 4.404820 3.917339 3.739663 3.441991 4.442103 2.781653 3.977125 3.806884 5.018428 6.150384 6.165971 4.949211 6.698231 6.836661 6.111616 6.145053 5.110814 5.868232 0.000000 4.961355 4.652520 4.189721 5.124081 2.712202 6.551032 6.128412 6.852560 3.208130 2.176391 4.397366 3.988501 1.097685 3.715023 3.430032 4.995021 2.175148 4.777476 3.910659 5.335860 3.439858 4.775855 5.278860 2.461444 6.977411 7.252794 6.636334 6.504104 6.857645 7.928170 5.066072 4.941887 3.388597 5.242596 4.171468 0.000000 2.809546 4.755334 3.565529 3.214994 2.751290 4.692586 5.810936 5.689739 2.173855 4.009902 4.940101 3.431505 4.302273 1.096762 5.258356 3.915704 5.676632 2.180535 6.432230 3.444186 6.615446 4.195321 2.786800 2.331619 5.176106 4.918036 6.707260 6.188972 5.707970 6.698754 6.027344 4.897891 4.520112 3.651812 4.339165 3.725429 0.000000 5.142157 2.661129 2.674381 4.194182 2.820703 4.823939 3.480740 4.781777 3.683406 2.176352 3.624624 3.617342 3.429246 5.063070 1.093802 4.949369 3.916438 6.089348 2.173731 6.048167 3.440753 2.282833 4.601602 3.745605 4.704225 5.902147 3.961549 3.177349 5.387694 5.511851 3.908492 4.646069 3.581088 5.268216 2.847849 4.337088 5.507293 0.000000 6.634968 6.645016 5.328863 5.740556 4.755642 6.717024 7.407892 7.819935 3.450617 5.043278 7.640688 2.175971 5.593572 3.915389 5.296392 1.096265 6.295234 3.437303 6.029215 2.179907 6.495965 4.774806 4.985807 5.559049 6.286680 7.293319 8.376741 6.982479 8.498440 8.527945 8.461487 8.211204 7.326461 7.456118 2.499624 5.789132 5.011953 5.319005 0.000000 7.270064 6.131360 6.009290 7.250541 4.714185 8.535162 7.540405 8.599749 5.247612 3.455579 5.840476 5.527326 2.176850 6.000438 3.919349 6.473689 1.096134 6.880114 3.437552 7.097415 2.181272 6.359710 7.478036 4.751438 8.836898 9.377504 7.816236 7.780931 8.671086 9.601521 6.109678 6.616324 4.840304 7.419274 5.301357 2.501440 6.181006 5.012496 6.956484 0.000000 4.943545 6.895251 5.498811 5.019092 4.741998 6.279702 7.802147 7.580882 3.451211 5.814328 7.331799 3.917312 6.019017 2.176556 6.908235 3.438031 7.223487 1.096076 7.980183 2.179993 8.125287 5.738894 4.134261 4.675620 6.453697 6.330397 8.808063 7.938983 7.772686 8.455001 8.412923 7.339495 6.931958 5.895467 5.013376 5.454978 2.507448 7.117714 4.346595 7.622476 0.000000 7.398213 4.808395 5.067319 6.623052 4.771516 7.292854 5.614361 7.069122 5.533323 3.449793 5.303672 5.235990 3.909287 6.901529 2.176102 6.404314 3.436341 7.826738 1.096302 7.617846 2.178459 4.767838 7.006444 5.528517 7.171502 8.375958 5.739568 5.324817 7.575503 7.734907 5.218086 6.419224 4.996995 7.447161 4.302152 5.006942 7.385054 2.497935 6.530021 4.346247 8.869370 0.000000 6.526113 7.644067 6.177547 6.045923 5.488411 7.141929 8.456581 8.480348 3.946697 6.215381 8.420744 3.445486 6.542629 3.445113 6.932699 2.183009 7.490075 2.182688 7.832073 1.095966 8.089936 5.965537 5.065979 5.893397 6.928718 7.388007 9.501790 8.264970 8.962239 9.243764 9.412720 8.703502 8.053704 7.482935 4.346952 6.306334 4.351584 7.053363 2.514396 7.965380 2.516007 8.536888 0.000000 8.256196 6.204003 6.350157 7.847252 5.482691 8.843530 7.349404 8.700185 6.149502 3.950199 6.220686 6.030602 3.442481 7.285366 3.447768 7.070496 2.183302 8.166815 2.182905 8.077412 1.095998 6.365876 8.168706 5.915814 8.925008 9.847800 7.464731 7.328494 8.979699 9.534927 6.187992 7.239138 5.508710 8.324735 5.356214 4.346918 7.663739 4.345862 7.277754 2.517535 9.095736 2.513679 8.948916 0.000000 0.3401286 0.3007098 0.1894824 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= 248 248 248 249 249 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75201 LenC2= 13578 LenP2D= 43652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.93D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 249 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -866.234699204453 -866.357340032479 -0.122640828026 -866.574933774268 -0.217593741789 -866.579897110881 -0.004963336613 -866.585354722360 -0.005457611479 -866.585476140172 -0.000121417812 -866.585488378130 -0.000012237958 -866.585823781112 -0.000335402982 -866.585824638614 -0.000000857503 -866.585824589742 0.000000048872 -866.585825417671 -0.000000827929 -866.585825438174 -0.000000020503 -866.585825440125 -0.000000001951 -866.585825440332 -0.000000000207 -866.585825440316 0.000000000016 -866.585825440 15 8.627486058383e+02 -5.438010727993e+03 1.997312581272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.80837291e-01 -2.38766881e-01 -2.76182697e-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 7 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 1 1 1 1 1 1 1 -0.001187689 0.004552172 0.030592950 -0.012096748 0.003301436 0.010672623 0.006320700 -0.000633265 -0.011672550 0.005854898 0.008851979 -0.017478110 -0.007072136 -0.002410552 0.009192206 -0.002013300 0.011009397 -0.005824151 0.002428002 -0.009336960 -0.008523074 -0.006440466 -0.002220678 -0.000139372 -0.006093323 -0.002690164 0.008003991 -0.007183316 0.004328720 0.003718017 0.010730014 -0.008566278 -0.009078463 -0.000290253 -0.004050987 -0.005167036 -0.000111080 0.001419380 0.001959387 -0.001906255 0.000850852 0.005473213 -0.003512336 0.001100632 -0.007440554 0.003860561 -0.001013718 -0.008988627 0.006913839 -0.002292506 0.007972407 0.001233720 0.008556187 0.005969558 -0.000621047 -0.004617517 -0.008410920 0.005827743 0.008375876 -0.001765052 0.005359985 -0.008240577 -0.000558070 -0.002196242 0.000759520 0.007471332 -0.004243094 -0.008322376 -0.005362235 0.004169228 0.000756227 -0.011872986 0.001193449 -0.001814525 -0.001720292 0.002383125 -0.000029808 -0.000017296 0.002415216 0.001681917 0.000789957 -0.000842494 0.002179644 0.001868227 -0.000328788 -0.001356612 0.002245237 -0.000206693 -0.000362263 -0.000346000 -0.002343896 -0.000320382 -0.001662786 -0.004447676 -0.002509791 0.006462056 -0.001072683 0.001970194 0.002235616 -0.002194913 0.002375469 0.000928109 0.000356565 -0.003605129 -0.002159599 -0.000566568 0.003930002 0.004424633 -0.002515822 -0.001076033 0.002730391 -0.002636387 0.000760424 -0.001066582 0.002759682 0.000066083 -0.004447559 0.003388990 -0.001601053 0.004033171 0.000489108 0.004170067 0.003009342 -0.000229248 -0.003202494 -0.004338339 0.003468761 0.004462808 -0.001377080 0.003198865 -0.005185317 -0.000335687 0.030592950 0.005711272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -866.597352208661 -866.597431237589 -0.000079028928 -866.597430764200 0.000000473389 -866.597634933124 -0.000204168924 -866.597635823612 -0.000000890488 -866.597635578426 0.000000245186 -866.597636156806 -0.000000578380 -866.597636176047 -0.000000019242 -866.597636176861 -0.000000000814 -866.597636176987 -0.000000000126 -866.597636177003 -0.000000000015 -866.597636177 11 8.619958930558e+02 -5.401450984700e+03 1.979521887137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.754339 -13.987413 -9.941234 -9.929704 -9.921575 -9.913301 -9.908472 -9.907732 -9.906293 -9.899798 -9.899361 -9.899029 -9.898791 -9.897749 -9.897400 -9.897021 -9.896821 -9.895943 -9.894690 -9.894322 -9.893095 -0.921521 -0.840371 -0.777722 -0.763731 -0.720962 -0.714730 -0.671889 -0.666918 -0.663433 -0.662578 -0.635211 -0.607261 -0.565419 -0.550049 -0.541111 -0.532403 -0.529160 -0.505849 -0.496841 -0.458292 -0.450118 -0.444520 -0.435194 -0.414727 -0.406337 -0.403068 -0.395330 -0.392117 -0.387102 -0.381670 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2.964392 3.843270 3.440157 4.906349 57.409091 57.405740 57.413286 57.403960 57.406950 57.407902 57.403354 57.406522 57.407589 57.399327 57.395788 57.392107 57.374504 57.396437 57.398366 57.401850 57.387384 57.385810 57.386795 80.071149 105.847279 8.619958930558D+02 PT4032.400S 2017-11-12T01:01:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N 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 H H H H H H H -0.420403 -0.054909 -0.218829 -0.134439 -0.380144 -0.463505 -0.441844 -0.414177 0.488440 0.451888 -0.671099 -0.397308 -0.436430 -0.460879 -0.360334 -0.250738 -0.239014 -0.236643 -0.271943 -0.249883 -0.253058 0.241005 0.261952 0.242608 0.203032 0.235217 0.220193 0.215655 0.208387 0.214451 0.230011 0.168654 0.275861 0.309719 0.256057 0.241630 0.266858 0.260641 0.225937 0.224881 0.228247 0.225614 0.230029 0.228609 0.00000 -9.91330 -9.90847 -9.90773 -9.90629 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-0.00896 0.00193 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13236 0.85945 0.94423 0.92162 1.20133 1.21742 1.01522 0.40707 0.43861 0.31188 1.15929 0.83100 0.81959 0.73861 0.99404 1.07525 0.96791 0.16411 0.25566 0.06479 1.17439 0.81396 0.72561 0.61265 0.84356 0.81549 0.91875 0.02525 0.01610 0.21600 1.17447 0.81393 0.73590 0.59886 0.91027 0.93240 0.68959 0.09426 0.15958 0.01262 1.17425 0.81383 0.71131 0.73614 0.85751 0.86393 0.92648 0.06926 0.02808 0.22539 1.17429 0.81418 0.72101 0.64644 0.86785 0.88955 0.90573 0.11095 0.14935 0.19269 1.17434 0.81419 0.73228 0.62962 0.82665 0.91068 0.88853 0.10791 0.16685 0.16650 1.17429 0.81427 0.72257 0.61020 0.88849 0.85937 0.90969 0.15416 0.04975 0.22159 1.17442 0.81383 0.75192 0.42998 0.81931 0.87503 0.87767 0.05976 -0.08701 -0.18304 1.17441 0.81386 0.75100 0.44586 0.83347 0.86147 0.88089 0.01165 -0.07460 -0.15892 1.17427 0.81433 0.73118 0.70445 0.94826 0.90934 0.82204 0.22941 0.20962 0.11745 1.17438 0.81398 0.75067 0.56019 0.82023 0.91114 0.88454 0.15142 0.14784 0.17900 1.17438 0.81402 0.75035 0.55998 0.83825 0.88265 0.89357 0.14332 0.14428 0.22311 1.17439 0.81400 0.75175 0.56414 0.83079 0.88729 0.89683 0.18795 0.09353 0.24568 1.17438 0.81397 0.75217 0.55777 0.85440 0.87348 0.88743 0.15495 0.07417 0.22878 1.17441 0.81412 0.75410 0.53156 0.82307 0.88772 0.89341 0.19387 0.00957 0.15784 1.17441 0.81413 0.75387 0.52882 0.84442 0.87138 0.88924 0.19166 0.06287 0.10523 1.17442 0.81413 0.75441 0.52780 0.81624 0.90363 0.88442 0.13512 0.14920 0.07562 1.17441 0.81411 0.75277 0.53649 0.83550 0.87881 0.89164 0.11108 0.12933 0.13572 1.17442 0.81417 0.75426 0.53837 0.82561 0.90072 0.87650 0.19459 0.12449 0.04316 1.17442 0.81416 0.75405 0.53941 0.84143 0.88541 0.87616 0.16464 0.16397 0.03376 0.51570 0.25727 0.51893 0.22138 0.51169 0.24401 0.51129 0.29091 0.51230 0.24787 0.51629 0.26803 0.51530 0.27511 0.51470 0.28588 0.51249 0.27678 0.51261 0.25947 0.51452 0.32081 0.51349 0.22031 0.49029 0.18160 0.51617 0.23305 0.51655 0.24792 0.51414 0.22338 0.51722 0.22676 0.51643 0.26209 0.51653 0.26213 0.51637 0.25898 0.51683 0.26259 0.51617 0.25809 0.51630 0.25930 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 N 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 H H H H H H H -0.449195 -0.070243 -0.161757 -0.121883 -0.406187 -0.472057 -0.417554 -0.404384 0.468142 0.460915 -0.660355 -0.393386 -0.423911 -0.446354 -0.371508 -0.239679 -0.236043 -0.234977 -0.259854 -0.246273 -0.247414 0.227032 0.259690 0.244301 0.197802 0.239830 0.215678 0.209595 0.199414 0.210730 0.227918 0.164671 0.266202 0.328110 0.250782 0.235531 0.262476 0.256016 0.221483 0.221333 0.224651 0.220574 0.225737 0.224401 0.00000 -7.70941383e-01 -2.49773371e-01 -3.42138674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9595 -0.6349 -0.8696 2.2359 -117.2506 -124.7713 -119.9570 2.6886 1.0780 -1.7567 3.4090 -4.1117 0.7026 2.6886 1.0780 -1.7567 -13.4418 -5.2236 -4.3659 47.7698 -11.8314 -2.4011 16.1215 -9.8265 -9.5648 0.0525 -3931.4754 -3368.5956 -814.3794 43.2031 -27.8424 73.9438 110.2924 -20.8272 54.0277 -1143.3695 -754.1910 -716.2097 -49.9425 1.6851 27.0150 0 -866.5976362 7.617E-9 4.608E-5 2.5345426,-3.0569288,0.5223863,1.9989161,0.8014896,-1.3060392 C01 [X(C19H23N1O1)] -0.7709414 -0.2497734 -0.3421387 @ 0.000019194 -0.000114786 -0.000145706 -0.000021280 0.000005700 -0.000076259 -0.000004728 0.000082509 -0.000108912 -0.000124104 0.000125813 0.000171700 0.000149803 -0.000014451 0.000069644 0.000039072 -0.000084936 0.000030942 -0.000053252 0.000099756 0.000005519 0.000044680 0.000002325 0.000087763 0.000003870 -0.000023809 -0.000009294 -0.000006455 -0.000061728 -0.000045029 -0.000070534 -0.000008966 0.000170047 0.000017610 -0.000003719 0.000061039 0.000028237 0.000010309 -0.000014292 0.000055922 0.000050462 0.000011151 -0.000009584 0.000031037 -0.000021587 -0.000009715 0.000027165 0.000023149 -0.000032302 0.000002367 0.000000969 -0.000010613 -0.000036897 0.000038071 0.000034129 -0.000022761 0.000011795 0.000003163 -0.000024950 -0.000013711 -0.000031934 -0.000003992 -0.000029353 -0.000022001 -0.000009645 0.000050215 -0.000032653 -0.000053681 -0.000037647 -0.000022578 -0.000034050 -0.000032872 0.000004668 0.000031919 0.000014129 -0.000035495 0.000031074 -0.000002844 -0.000009896 0.000005623 -0.000022015 -0.000003852 0.000007878 -0.000041332 0.000001796 0.000033125 -0.000021751 0.000000164 -0.000002645 -0.000048542 0.000012802 -0.000014273 -0.000030030 0.000023726 0.000017505 -0.000070720 0.000003805 -0.000011560 -0.000016912 -0.000000726 0.000047621 -0.000016473 -0.000003704 -0.000015070 0.000000343 -0.000002623 -0.000009052 -0.000004240 0.000013726 -0.000025240 0.000023216 0.000032485 0.000002677 0.000024217 0.000015175 -0.000002527 0.000014474 -0.000004161 -0.000016067 -0.000008922 0.000005696 -0.000007710 0.000015701 -0.000008023 0.000005982 -0.000016933 0.000019641 -0.000004924 0.000020839 -0.000009151 -0.000013409 -0.000009547 258.20939999999985 AuxInfo=1/0/N:11,20,21,16,18,17,19,8,12,14,13,15,6,7,9,10,4,5,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:44ONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s6s7;s5;s5;s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000209634 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:11,20,21,16,18,17,19,8,12,14,13,15,6,7,9,10,4,5,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:44ONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s6s7;s5;s5;s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12479.inp" -scrdir="/scratch/" chk=000209634-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 000209634 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 14 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 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000657 0.000170 0.071028 0.026092 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.859873e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1693.3355853077 256 596 256 76 76 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 0 258.20939999999985 AuxInfo=1/0/N:11,20,21,16,18,17,19,8,12,14,13,15,6,7,9,10,4,5,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:44ONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s6s7;s5;s5;s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.149313 0.000000 2.519030 1.489561 0.000000 1.483794 2.541658 1.563791 0.000000 2.980292 2.551033 1.560553 2.580345 0.000000 2.509642 2.959566 2.563619 1.546869 3.951276 0.000000 3.744747 1.481887 2.455277 2.949123 3.864074 2.533818 0.000000 3.192167 2.526662 2.968392 2.577221 4.441238 1.549707 1.552845 0.000000 3.519106 3.880088 2.536419 3.012704 1.541907 4.429593 4.982909 5.333777 0.000000 4.392312 3.008406 2.607935 3.975280 1.534633 5.169766 4.392422 5.367318 2.530425 0.000000 3.277526 1.470855 2.558065 3.332099 3.034848 3.878775 2.483759 3.236857 4.527471 3.323826 0.000000 4.752169 4.606808 3.301176 3.931568 2.580971 5.112554 5.556439 6.051560 1.418870 3.020253 5.495863 0.000000 5.186725 4.200856 3.877017 5.080471 2.537875 6.391608 5.648371 6.579121 3.236425 1.419315 4.114342 3.764749 0.000000 3.403921 4.808221 3.453193 3.330653 2.566173 4.789413 5.850787 5.877588 1.418111 3.717332 5.254163 2.439077 4.116682 0.000000 5.286411 3.090144 3.031010 4.574242 2.598303 5.460930 4.208939 5.462894 3.492367 1.417585 3.686928 3.523050 2.435406 4.842445 0.000000 5.643440 5.933051 4.550671 4.872329 3.880673 5.983866 6.784077 7.114251 2.461006 4.374019 6.834326 1.412480 4.922700 2.819149 4.870233 0.000000 6.546818 5.165672 5.051926 6.378006 3.851712 7.601034 6.545589 7.653198 4.493445 2.466803 5.031152 4.733884 1.411909 5.427239 2.823242 5.810124 0.000000 4.568414 6.093620 4.665318 4.405393 3.872361 5.714613 7.030922 6.970821 2.462325 4.882294 6.643226 2.821256 5.195927 1.413423 5.897254 2.442368 6.386669 0.000000 6.625999 4.307581 4.432827 5.980956 3.889575 6.834807 5.349214 6.715365 4.679342 2.461034 4.686363 4.540581 2.813018 5.996231 1.413749 5.763043 2.441399 6.969038 0.000000 5.573633 6.576886 5.120594 5.078006 4.392450 6.256859 7.443988 7.530111 2.850734 5.153969 7.333565 2.451817 5.542143 2.450559 5.914814 1.414772 6.559178 1.413746 6.875762 0.000000 7.174744 5.215324 5.281953 6.764139 4.386874 7.797656 6.423580 7.717923 5.096110 2.854203 5.282177 5.067509 2.447405 6.249073 2.453965 6.188628 1.414486 7.188194 1.413802 7.167892 0.000000 3.429898 2.087347 1.114494 2.146527 2.176152 2.766512 2.635087 3.279173 2.712295 2.915670 3.429398 2.975077 4.300972 3.812104 2.928044 4.172002 5.335135 4.808933 4.300905 4.961556 5.340137 0.000000 2.040256 3.477115 2.195153 1.102578 2.805572 2.178869 3.911122 3.517698 2.624782 4.270312 4.321321 3.416762 5.313032 2.703262 4.938070 4.103947 6.638067 3.536292 6.340414 4.160971 7.081465 2.452904 0.000000 2.539054 2.871480 2.157878 2.738644 1.107890 4.179964 4.222008 4.600248 2.137096 2.154866 2.845634 3.434555 2.669935 2.592254 3.407407 4.589595 4.056986 3.998810 4.575739 4.819846 4.841968 3.065313 3.062480 0.000000 3.431725 3.393811 2.864369 2.165181 4.276405 1.109471 2.823387 2.176706 4.549349 5.390040 4.577298 4.926830 6.706858 5.045424 5.479783 5.699022 7.848654 5.806940 6.826753 6.105692 7.905488 2.611956 2.432706 4.746958 0.000000 2.668447 3.952002 3.512626 2.172645 4.745155 1.105716 3.507528 2.205934 5.062721 6.079406 4.667405 5.812836 7.220389 5.139644 6.492310 6.525494 8.491533 5.937959 7.880285 6.587532 8.786636 3.783691 2.532688 4.813845 1.781398 0.000000 4.560146 2.113007 3.403785 3.971339 4.658218 3.507240 1.105971 2.206041 5.913164 4.952103 2.608606 6.495949 6.104463 6.808092 4.637444 7.774108 6.852053 8.040226 5.581049 8.472649 6.629443 3.626454 4.978298 4.925766 3.831419 4.372942 0.000000 4.412567 2.111025 2.696079 3.305296 4.125517 2.788338 1.110433 2.179896 5.041980 4.550595 3.389278 5.333586 5.909796 6.037209 4.110418 6.498780 6.727640 7.091968 5.213100 7.298158 6.436995 2.390363 4.058956 4.726353 2.621794 3.820986 1.786390 0.000000 2.985615 2.833657 3.421108 2.918099 4.697497 2.202993 2.192405 1.110013 5.701443 5.645111 3.013366 6.614938 6.704736 6.092807 5.914257 7.701178 7.804094 7.260891 7.134940 7.993761 7.999015 4.011233 3.931091 4.595137 3.102236 2.520507 2.523242 3.098648 0.000000 4.189581 3.476499 3.959012 3.528120 5.478543 2.192213 2.199643 1.106683 6.299170 6.352486 4.202737 6.898540 7.606131 6.847158 6.301993 7.899051 8.629366 7.858579 7.502353 8.342079 8.589014 4.071857 4.342351 5.695737 2.474252 2.575769 2.557633 2.507480 1.772941 0.000000 4.328298 2.104856 3.458137 4.316623 3.970848 4.630372 2.720190 3.683246 5.492902 3.941756 1.106301 6.346772 4.654088 6.310256 4.003352 7.723573 5.319927 7.695364 4.758835 8.321433 5.371765 4.154588 5.333198 3.861869 5.256518 5.439719 2.381457 3.588596 3.443278 4.468925 0.000000 2.832899 2.206537 3.045432 3.290739 3.585922 3.727320 2.861255 3.068160 4.951733 4.182884 1.121635 6.073227 4.874126 5.410505 4.725496 7.326587 5.893342 6.788903 5.770479 7.641454 6.292424 4.027707 4.317655 3.134937 4.626664 4.288147 2.986673 3.910233 2.487268 4.026648 1.787426 0.000000 3.487360 2.121020 2.765642 3.689410 2.623006 4.577946 3.428337 4.198336 4.133959 2.675304 1.101861 5.156653 3.179580 4.840791 3.315704 6.493039 4.109626 6.245950 4.214738 6.962162 4.559068 3.681931 4.517940 2.266457 5.249103 5.348622 3.630614 4.196970 3.986697 5.217381 1.777534 1.794279 0.000000 0.990413 2.918554 2.790325 2.030281 3.407718 2.637059 3.396814 2.814030 4.256804 4.633312 2.744131 5.484383 5.411862 4.287113 5.432884 6.487458 6.699095 5.514406 6.716078 6.506876 7.273428 3.774378 2.868619 2.891384 3.686821 2.822691 4.028526 4.256189 2.315885 3.812032 3.698970 2.050134 3.135932 0.000000 5.264415 4.414390 3.331408 4.289880 2.784891 5.308097 5.309753 6.046686 2.179763 2.770586 5.404921 1.096385 3.658486 3.434422 2.830155 2.174876 4.404820 3.917339 3.739663 3.441990 4.442104 2.781653 3.977124 3.806884 5.018428 6.150383 6.165971 4.949211 6.698231 6.836660 6.111616 6.145054 5.110814 5.868232 0.000000 4.961356 4.652520 4.189721 5.124082 2.712203 6.551032 6.128413 6.852560 3.208131 2.176391 4.397367 3.988501 1.097685 3.715023 3.430032 4.995021 2.175148 4.777477 3.910659 5.335860 3.439858 4.775855 5.278860 2.461444 6.977412 7.252794 6.636334 6.504104 6.857646 7.928170 5.066073 4.941888 3.388598 5.242597 4.171468 0.000000 2.809546 4.755333 3.565529 3.214994 2.751289 4.692586 5.810936 5.689739 2.173855 4.009901 4.940101 3.431504 4.302273 1.096762 5.258356 3.915705 5.676631 2.180535 6.432230 3.444186 6.615445 4.195322 2.786800 2.331618 5.176106 4.918036 6.707260 6.188972 5.707970 6.698754 6.027344 4.897892 4.520112 3.651813 4.339164 3.725429 0.000000 5.142157 2.661129 2.674381 4.194182 2.820703 4.823939 3.480740 4.781777 3.683405 2.176353 3.624624 3.617342 3.429247 5.063070 1.093803 4.949369 3.916437 6.089348 2.173731 6.048167 3.440753 2.282833 4.601602 3.745605 4.704225 5.902147 3.961549 3.177349 5.387695 5.511850 3.908492 4.646070 3.581088 5.268216 2.847849 4.337088 5.507293 0.000000 6.634969 6.645017 5.328863 5.740556 4.755642 6.717025 7.407893 7.819935 3.450618 5.043279 7.640689 2.175972 5.593573 3.915389 5.296392 1.096265 6.295234 3.437304 6.029216 2.179907 6.495966 4.774807 4.985808 5.559050 6.286681 7.293319 8.376741 6.982480 8.498441 8.527946 8.461488 8.211205 7.326463 7.456119 2.499625 5.789133 5.011953 5.319005 0.000000 7.270064 6.131360 6.009290 7.250541 4.714185 8.535162 7.540405 8.599749 5.247613 3.455579 5.840477 5.527326 2.176851 6.000438 3.919349 6.473690 1.096134 6.880114 3.437552 7.097416 2.181272 6.359711 7.478036 4.751439 8.836899 9.377504 7.816237 7.780931 8.671087 9.601520 6.109678 6.616324 4.840304 7.419275 5.301358 2.501440 6.181006 5.012497 6.956485 0.000000 4.943545 6.895250 5.498811 5.019091 4.741997 6.279702 7.802146 7.580881 3.451211 5.814328 7.331798 3.917311 6.019017 2.176555 6.908234 3.438031 7.223486 1.096075 7.980183 2.179993 8.125287 5.738894 4.134260 4.675619 6.453697 6.330396 8.808063 7.938983 7.772685 8.455000 8.412923 7.339495 6.931958 5.895467 5.013376 5.454978 2.507448 7.117713 4.346594 7.622477 0.000000 7.398213 4.808395 5.067319 6.623052 4.771516 7.292854 5.614361 7.069122 5.533322 3.449793 5.303673 5.235989 3.909287 6.901528 2.176102 6.404314 3.436341 7.826738 1.096301 7.617845 2.178458 4.767838 7.006444 5.528517 7.171502 8.375957 5.739569 5.324817 7.575504 7.734907 5.218086 6.419225 4.996995 7.447161 4.302152 5.006942 7.385053 2.497935 6.530021 4.346247 8.869369 0.000000 6.526113 7.644067 6.177547 6.045923 5.488410 7.141929 8.456582 8.480349 3.946697 6.215381 8.420744 3.445487 6.542630 3.445113 6.932699 2.183009 7.490075 2.182688 7.832073 1.095967 8.089936 5.965538 5.065979 5.893397 6.928718 7.388007 9.501790 8.264970 8.962240 9.243764 9.412720 8.703503 8.053705 7.482936 4.346952 6.306334 4.351584 7.053363 2.514397 7.965381 2.516006 8.536888 0.000000 8.256197 6.204004 6.350158 7.847253 5.482692 8.843531 7.349405 8.700186 6.149503 3.950200 6.220687 6.030602 3.442481 7.285367 3.447768 7.070497 2.183303 8.166815 2.182905 8.077413 1.095999 6.365877 8.168706 5.915815 8.925009 9.847800 7.464731 7.328494 8.979699 9.534927 6.187992 7.239139 5.508711 8.324736 5.356215 4.346919 7.663739 4.345863 7.277755 2.517535 9.095736 2.513679 8.948916 0.000000 C19H23NO 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 0 258.20939999999985 AuxInfo=1/0/N:11,20,21,16,18,17,19,8,12,14,13,15,6,7,9,10,4,5,3,2,1/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:44ONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s3;s4;s2;s6s7;s5;s5;s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s4;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3401286 0.3007098 0.1894824 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75201 LenC2= 13578 LenP2D= 43652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.93D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 250 250 250 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -866.264533607980 -866.376987728190 -0.112454120210 -866.583676133503 -0.206688405313 -866.590722587306 -0.007046453803 -866.597322376446 -0.006599789140 -866.597495226146 -0.000172849700 -866.597524139557 -0.000028913411 -866.597532054213 -0.000007914656 -866.597820991164 -0.000288936952 -866.597822205506 -0.000001214342 -866.597821858627 0.000000346879 -866.597822580661 -0.000000722033 -866.597822592893 -0.000000012233 -866.597822594214 -0.000000001321 -866.597822594508 -0.000000000294 -866.597822594547 -0.000000000039 -866.597822594504 0.000000000043 -866.597822595 17 8.619949151551e+02 -5.401449402170e+03 1.979521079113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589852. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 3.42D+02 9.24D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 5.86D+01 1.46D+00. 132 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.18D-01 4.10D-02. 132 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 4.49D-05 7.13D-04. 77 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.18D-08 1.08D-05. 3 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.37D-12 7.02D-08. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 9.84D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 611 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.609 -5.442 231.619 -2.350 10.232 177.158 323.030 -13.415 392.865 -13.746 42.538 378.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5155.400S 2017-11-12T01:23:35.000+01:00 -18.75434 -13.98743 -9.94125 -9.92973 -9.92158 -9.91329 -9.90848 -9.90775 -9.90633 -9.89979 -9.89937 -9.89904 -9.89879 -9.89777 -9.89741 -9.89704 -9.89682 -9.89593 -9.89472 -9.89433 -9.89313 -0.92152 -0.84038 -0.77773 -0.76375 -0.72097 -0.71473 -0.67190 -0.66693 -0.66344 -0.66258 -0.63521 -0.60726 -0.56543 -0.55006 -0.54112 -0.53241 -0.52917 -0.50586 -0.49684 -0.45830 -0.45015 -0.44453 -0.43520 -0.41473 -0.40635 -0.40307 -0.39534 -0.39212 -0.38711 -0.38167 -0.37513 -0.36581 -0.36296 -0.35867 -0.35602 -0.35343 -0.34011 -0.33073 -0.31699 -0.31539 -0.30904 -0.30559 -0.30370 -0.29545 -0.29354 -0.28617 -0.28478 -0.28129 -0.26229 -0.22266 -0.22059 -0.21825 -0.21551 -0.20463 -0.15315 -0.03659 -0.03212 -0.02927 -0.02122 0.02951 0.07416 0.08640 0.09398 0.09777 0.10061 0.10253 0.10335 0.10979 0.11185 0.12071 0.12643 0.13415 0.13649 0.13918 0.14154 0.14410 0.15015 0.15527 0.15706 0.16326 0.16618 0.16850 0.17587 0.18317 0.18961 0.19299 0.20061 0.20413 0.20625 0.20924 0.21499 0.22221 0.22932 0.23254 0.24042 0.24520 0.24919 0.25891 0.26444 0.26694 0.26897 0.28097 0.28123 0.28832 0.29575 0.29763 0.30716 0.31567 0.32936 0.33345 0.34120 0.35092 0.35318 0.35505 0.35775 0.36518 0.36694 0.37497 0.37627 0.37850 0.38439 0.38735 0.39487 0.39691 0.40138 0.41138 0.41486 0.41947 0.42038 0.42583 0.43333 0.43571 0.43928 0.44544 0.44984 0.45764 0.47682 0.48040 0.49194 0.49875 0.50554 0.51518 0.52892 0.53758 0.54340 0.55985 0.58028 0.58461 0.59232 0.59851 0.60806 0.62723 0.62913 0.63667 0.64564 0.65239 0.65997 0.67160 0.68248 0.69656 0.73034 0.73244 0.75058 0.77071 0.78056 0.81141 0.83442 0.86521 0.86911 0.89267 0.90491 0.91416 0.91836 0.92588 0.93196 0.94430 0.95134 0.96933 0.97798 0.98881 0.99277 1.00823 1.02210 1.04854 1.07078 1.07885 1.08812 1.09540 1.10308 1.11929 1.12333 1.13249 1.13587 1.16071 1.16832 1.17517 1.18533 1.19205 1.20129 1.23350 1.24202 1.28461 1.29058 1.30553 1.32492 1.35523 1.37295 1.41786 1.45244 1.49227 1.52989 1.54623 1.62236 1.76404 22.32281 22.40023 22.49215 22.55861 22.56501 22.56847 22.57296 22.58719 22.60243 22.63284 22.65810 22.66711 22.67361 22.68988 22.69898 22.71388 22.75966 22.78819 22.80357 31.56151 41.53224 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 N 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 H H H H H H H -0.449065 -0.069976 -0.162149 -0.122393 -0.406142 -0.471943 -0.417715 -0.404370 0.468166 0.460739 -0.660384 -0.393336 -0.423915 -0.446344 -0.371690 -0.239629 -0.235926 -0.235014 -0.259785 -0.246267 -0.247403 0.227162 0.259881 0.244375 0.197785 0.239816 0.215738 0.209623 0.199423 0.210718 0.227921 0.164670 0.266240 0.328112 0.250780 0.235574 0.262469 0.256072 0.221468 0.221321 0.224640 0.220596 0.225729 0.224427 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 O N C C C C C C C C C C C C C C C C C C C -0.120953 -0.069976 0.065013 0.137488 -0.161768 -0.034342 0.007646 0.005772 0.468166 0.460739 -0.001553 -0.142556 -0.188342 -0.183875 -0.115618 -0.018160 -0.014605 -0.010373 -0.039190 -0.020538 -0.022976 0.00000 -7.18727486e-01 -3.70679640e-01 -3.45708219e-01 2.06608706e+02 -5.44218967e+00 2.31619349e+02 -2.35033969e+00 1.02320970e+01 1.77157809e+02 -10.2818 -0.0006 -0.0002 0.0007 8.9886 18.0134 35.1803 43.0497 53.2376 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 35.0387 42.9902 53.2013 61.2185 74.1812 85.2068 134.3326 139.4212 203.3262 208.5571 218.3807 225.7999 236.6426 253.4328 269.8835 289.8811 293.0587 329.3734 384.7844 403.3028 405.4055 441.7940 465.1805 477.1518 498.4601 533.3611 581.0739 601.6918 616.9603 623.0922 629.9066 689.5773 701.0776 707.8849 743.7722 756.2801 782.9356 800.4783 838.2237 843.5204 848.1152 853.1466 858.3059 867.1360 914.9576 920.0320 935.2623 965.7141 970.9501 979.5626 987.8207 990.5572 991.3997 991.9435 995.4473 1026.2977 1027.1635 1029.6707 1061.8715 1073.1595 1079.6919 1098.5719 1099.2807 1109.3094 1119.6300 1157.0499 1170.4924 1170.6281 1180.5013 1188.9215 1191.3149 1193.6431 1209.5833 1216.6453 1234.0273 1260.5890 1272.7607 1286.8787 1312.4289 1317.1615 1326.9208 1334.5320 1341.6695 1344.4311 1352.9195 1364.5192 1375.5595 1379.8670 1385.4581 1437.9904 1439.6381 1444.0060 1453.0359 1458.1487 1462.9671 1474.3254 1481.2502 1484.4324 1490.0529 1589.8501 1592.3292 1608.2651 1613.0816 2816.6463 2922.1088 2953.3327 2966.9427 2976.5526 2999.3072 3010.6944 3033.4109 3039.2369 3048.3814 3057.4416 3093.2913 3112.3870 3117.5742 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