Gaussian 09 GINC-KIMIK2076 CBGUSER 000232714 EM64L-G09RevD.01 19-Dec-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 304.2810999999998 0 1 AuxInfo=1/0/N:23,19,14,16,12,13,21,22,17,18,5,6,7,8,9,20,15,10,11,3,4,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:47SONNCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s2s10;s10;s11;s12;s1;s13s14;s15;s15;s2;;s17s20;s18s20;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s16;s17;s18;s21;s22;s19;s19;s19;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25390.inp" -scrdir="/scratch/" chk=000232714.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232714 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 32 16 14 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 1 31.9720718 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 22 23 23 23 9 15 11 19 5 6 9 7 8 10 7 24 25 8 26 27 28 29 30 31 32 33 11 12 13 14 34 16 35 16 36 17 18 37 21 38 22 39 42 43 44 21 22 23 40 41 45 46 47 1.8324 1.7589 1.3832 1.4473 1.4998 1.5023 1.4796 1.498 1.5003 1.4379 1.5422 1.1131 1.112 1.5407 1.1122 1.1108 1.1121 1.1125 1.1114 1.1158 1.1099 1.1112 1.4352 1.3994 1.3925 1.4043 1.0886 1.4038 1.0853 1.389 1.0879 1.3975 1.3961 1.0881 1.3968 1.0907 1.397 1.0948 1.094 1.0975 1.0933 1.4053 1.4047 1.4944 1.0875 1.0876 1.0982 1.0982 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 9 11 5 5 6 7 7 8 3 3 3 7 7 24 3 3 3 8 8 26 4 4 4 5 5 28 4 4 4 6 6 30 1 1 1 3 3 32 4 4 11 2 2 10 10 10 14 11 11 16 12 12 16 1 1 17 13 13 14 15 15 21 15 15 22 2 2 2 42 42 43 21 21 22 17 17 20 18 18 20 20 20 20 45 45 46 1 2 3 3 3 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 15 19 6 9 9 8 10 10 7 24 25 24 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 3 32 33 32 33 33 11 12 12 10 13 13 14 34 34 16 35 35 16 36 36 17 18 18 14 37 37 21 38 38 22 39 39 42 43 44 43 44 44 22 23 23 20 40 40 20 41 41 45 46 47 46 47 47 105.1458 117.6996 109.7154 111.9018 111.2743 110.2474 115.461 113.7705 109.3218 108.5894 112.7244 108.9075 109.7034 107.5093 109.3667 112.7177 108.5168 109.4806 109.0412 107.6419 108.9907 108.7184 112.6917 108.8368 109.5711 107.958 109.2861 111.9474 108.8749 110.1005 109.0091 107.5601 107.9737 109.3415 105.2776 110.5993 115.4941 107.9181 118.9093 123.6743 117.167 114.2982 124.158 121.535 121.3027 120.4782 118.2191 119.4969 121.266 119.2359 120.4052 119.2316 120.3629 117.485 121.2923 121.1414 120.0753 119.3926 120.5319 119.3516 120.7426 119.9058 119.3286 120.3621 120.3076 110.4399 101.6171 110.479 110.7619 111.9542 111.1397 119.6201 120.1516 120.2238 120.2492 119.7236 120.027 120.3052 119.6613 120.0329 112.3276 112.3361 110.6284 106.9203 107.162 107.1668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 9 9 19 19 11 11 11 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 12 12 4 4 11 11 2 2 10 10 10 10 34 34 11 11 35 35 12 12 36 36 1 1 18 18 1 1 17 17 15 15 38 38 15 15 39 39 22 22 23 23 21 21 23 23 21 21 21 22 22 22 1 1 1 1 1 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 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 15 15 11 11 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 3 32 33 17 18 10 13 42 43 44 7 24 25 7 24 25 8 26 27 8 26 27 1 32 33 1 32 33 5 28 29 5 28 29 6 30 31 6 30 31 11 12 11 12 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 2 13 2 13 14 34 14 34 16 35 16 35 16 36 16 36 14 37 14 37 13 37 13 37 21 38 21 38 22 39 22 39 20 40 20 40 20 41 20 41 17 40 17 40 18 41 18 41 45 46 47 45 46 47 -73.1575 47.232 162.9462 -125.2432 58.0004 176.9019 -4.1682 -60.3831 -177.9532 64.0254 -60.4729 -179.172 61.8158 175.5071 56.808 -62.2041 60.0787 -61.9527 178.9223 -175.536 62.4326 -56.6924 -76.8862 163.5162 40.6038 159.9715 40.3739 -82.5385 -60.0642 -178.5628 61.7982 169.2833 50.7847 -68.8543 59.8236 -62.4224 178.7921 -168.6359 69.1182 -49.6673 -166.8217 7.2709 64.2355 -121.6719 60.0283 178.4527 -63.7061 178.5294 -63.0462 54.795 -64.0537 54.3707 172.212 -59.2833 64.0643 -178.1685 64.6723 -171.9801 -54.2129 -177.801 -54.4534 63.3138 -7.742 173.297 177.7825 -1.1785 -172.6247 7.4533 1.5632 -178.3588 -178.7638 1.6474 0.0919 -179.4969 -0.8794 179.3092 179.0443 -0.767 0.6492 -179.4864 -179.7537 0.1107 -0.2713 179.8659 179.5379 -0.3249 -176.3514 3.5764 0.4102 -179.662 176.7654 -3.7018 0.1276 179.6603 -0.4988 179.6874 179.5727 -0.2411 -0.5779 179.6903 179.8891 0.1574 0.0553 179.8686 -179.1798 0.6334 0.4885 -179.7808 179.7231 -0.5462 -150.9346 -30.3446 89.3663 29.8349 150.4249 -89.8641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 282 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 47 47 47 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= 18145 NPrTT= 90654 LenC2= 14913 LenP2D= 45583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.94D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00457 0.00528 0.00640 0.00712 0.00753 0.00838 0.00975 0.01066 0.01106 0.01540 0.01569 0.01655 0.01739 0.01907 0.01917 0.01923 0.02042 0.02066 0.02072 0.02085 0.02101 0.02104 0.02110 0.02127 0.02130 0.02135 0.02158 0.02174 0.02432 0.02518 0.02687 0.04109 0.04450 0.04690 0.05313 0.05613 0.05958 0.06021 0.06063 0.06798 0.07156 0.07245 0.07746 0.08732 0.08868 0.08916 0.08945 0.09005 0.09778 0.09911 0.10600 0.11670 0.12639 0.13858 0.14784 0.15543 0.15794 0.15971 0.15998 0.15999 0.15999 0.16000 0.16000 0.16002 0.16006 0.16007 0.16037 0.16058 0.16286 0.16823 0.17547 0.18908 0.20751 0.21575 0.21777 0.22012 0.22073 0.22670 0.22850 0.23127 0.24101 0.24600 0.24998 0.25297 0.25936 0.27129 0.27235 0.28231 0.30014 0.30416 0.31265 0.31904 0.32129 0.32281 0.32338 0.32356 0.32398 0.32422 0.32487 0.32508 0.32558 0.32613 0.32781 0.33168 0.33649 0.33871 0.33885 0.33957 0.34268 0.34336 0.34405 0.34705 0.35018 0.35028 0.35057 0.35074 0.35099 0.35246 0.35525 0.37442 0.38931 0.40448 0.41595 0.41798 0.42956 0.44455 0.44781 0.45101 0.45859 0.46044 0.46501 0.46975 0.48356 0.49095 0.52862 RFO step: Lambda=-2.21027745D-08. 1 2 0.00106934 0.00000057 0.00000037 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A83 A84 A85 A86 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 3.61619 3.48332 2.67005 2.76498 2.79468 2.80738 2.75687 2.79167 2.80706 2.68402 2.90687 2.08954 2.11376 2.90457 2.11091 2.09045 2.08659 2.10929 2.10791 2.07732 2.08295 2.10545 2.72120 2.68922 2.66663 2.67029 2.06725 2.67509 2.06780 2.66075 2.07007 2.67478 2.67508 2.06920 2.66979 2.07009 2.66957 2.06991 2.09260 2.07944 2.09326 2.68143 2.68203 2.87116 2.07324 2.07386 2.08715 2.08710 2.09339 1.77101 2.05238 1.94524 1.98859 1.99353 1.95518 2.06398 2.08121 1.93450 1.88819 1.93913 1.90836 1.90178 1.89118 1.91896 1.94992 1.89784 1.89744 1.90719 1.89196 1.92742 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0.00006 0.00056 0.00040 0.00040 0.00053 0.00037 0.00037 -0.00011 -0.00014 -0.00015 0.00020 0.00017 0.00016 0.00006 0.00002 -0.00003 -0.00021 -0.00025 -0.00031 -0.00005 -0.00003 0.00023 0.00025 0.00007 0.00005 0.00011 0.00006 0.00004 0.00011 0.00013 0.00010 0.00017 0.00000 0.00000 0.00010 0.00002 0.00002 0.00012 0.00000 0.00000 0.00010 0.00009 -0.00002 0.00006 -0.00004 -0.00001 -0.00012 0.00001 -0.00010 -0.00010 -0.00011 0.00002 0.00000 0.00004 -0.00001 0.00015 0.00010 0.00004 -0.00007 0.00006 -0.00005 -0.00007 0.00004 -0.00002 0.00009 -0.00003 0.00004 -0.00003 0.00003 -0.00008 0.00008 -0.00007 0.00009 0.00014 0.00003 0.00008 -0.00004 0.00006 0.00014 -0.00010 -0.00002 -0.00015 -0.00003 -0.00013 -0.00001 0.00004 -0.00004 0.00002 -0.00006 -0.00030 -0.00028 -0.00030 -0.00028 -0.00026 -0.00028 -0.00006 -0.00013 -0.00001 0.00001 -0.00004 -0.00004 -0.00009 0.00004 0.00004 -0.00002 -0.00004 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 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-0.00011 0.00005 0.00001 0.00001 0.00002 -0.00003 -0.00004 -0.00015 -0.00021 -0.00021 -0.00003 0.00000 -0.00004 0.00015 0.00018 0.00014 0.00053 0.00035 0.00033 0.00030 0.00013 0.00011 -0.00015 -0.00017 -0.00019 -0.00008 -0.00010 -0.00012 0.00013 0.00012 0.00006 0.00005 0.00005 -0.00001 0.00003 0.00003 0.00010 0.00010 0.00001 -0.00002 0.00008 0.00001 -0.00002 0.00008 0.00007 0.00004 0.00013 0.00002 -0.00002 0.00008 0.00004 0.00000 0.00010 0.00002 -0.00001 0.00008 0.00008 -0.00001 0.00009 -0.00001 0.00000 -0.00011 -0.00001 -0.00012 -0.00011 -0.00010 -0.00001 0.00000 0.00003 0.00001 0.00014 0.00012 0.00003 -0.00004 0.00002 -0.00005 -0.00004 0.00003 -0.00002 0.00005 -0.00008 0.00000 -0.00004 0.00004 -0.00002 0.00024 -0.00004 0.00021 0.00012 0.00002 0.00004 -0.00006 0.00005 0.00012 -0.00020 -0.00014 -0.00011 -0.00001 -0.00010 0.00000 0.00002 -0.00005 0.00001 -0.00006 -0.00037 -0.00035 -0.00038 -0.00036 -0.00034 -0.00036 3.61614 3.48319 2.67004 2.76499 2.79464 2.80734 2.75678 2.79171 2.80710 2.68400 2.90683 2.08955 2.11376 2.90455 2.11091 2.09046 2.08659 2.10928 2.10791 2.07732 2.08296 2.10544 2.72118 2.68917 2.66664 2.67030 2.06726 2.67508 2.06781 2.66077 2.07007 2.67484 2.67507 2.06920 2.66972 2.07011 2.66956 2.06992 2.09260 2.07943 2.09327 2.68147 2.68200 2.87116 2.07325 2.07387 2.08714 2.08709 2.09338 1.77113 2.05231 1.94535 1.98863 1.99355 1.95518 2.06395 2.08120 1.93446 1.88817 1.93912 1.90843 1.90176 1.89120 1.91893 1.94997 1.89785 1.89741 1.90719 1.89196 1.92736 1.90495 1.94868 1.89396 1.89810 1.88964 1.93212 1.91757 1.90181 1.89730 1.91229 1.90254 1.98916 1.86773 1.78320 1.91588 1.99276 1.90727 2.11681 2.12460 2.04039 2.02693 2.14565 2.11033 2.13047 2.07985 2.07271 2.10652 2.09610 2.08035 2.09523 2.08621 2.10164 2.06036 2.13212 2.08997 2.08314 2.09116 2.10888 2.09274 2.09163 2.09881 2.08810 2.07902 2.11605 1.94145 1.83400 1.94760 1.91459 1.91122 1.91355 2.05746 2.11197 2.11365 2.11662 2.08054 2.08598 2.12118 2.07866 2.08319 1.94610 1.94677 1.93989 1.88473 1.87127 1.87146 -1.35221 0.76917 2.77254 -2.41231 0.77035 3.06234 -0.05438 -1.03145 -3.10203 1.10861 -0.99802 -3.09021 1.11913 2.99771 0.90553 -1.16832 0.99939 -1.10893 3.08678 -2.99888 1.17599 -0.91149 -1.25097 2.93771 0.78938 2.76864 0.67414 -1.47419 -0.96911 -3.04975 1.14500 2.78940 0.70875 -1.37968 0.98196 -1.11376 3.08612 -2.78331 1.40416 -0.67915 -2.85752 0.22583 0.94601 -2.25383 0.96926 3.05656 -1.17466 3.04929 -1.14660 0.90537 -1.16975 0.91755 2.96952 -0.97957 1.12822 -3.07748 1.16010 -3.01529 -0.93781 -3.06126 -0.95347 1.12401 -0.01231 3.10495 -3.09836 0.01890 -3.08557 0.07553 0.00021 -3.12188 3.09338 -0.02544 -0.02219 -3.14100 -0.01635 3.14046 3.10581 -0.02056 0.00566 -3.13241 3.12468 -0.01340 0.01333 -3.13181 3.13957 -0.00557 -3.09783 0.04818 0.00372 -3.13345 3.11633 -0.01844 0.01648 -3.11829 -0.01989 3.13302 3.11727 -0.01301 -0.02131 3.13953 3.11331 -0.00903 0.01517 -3.13777 -3.11071 0.01953 0.00552 3.12781 3.13139 -0.02951 -2.64020 -0.53149 1.55609 0.51761 2.62632 -1.56929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.004998 0.001069 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.315325e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 22 23 23 23 9 15 11 19 5 6 9 7 8 10 7 24 25 8 26 27 28 29 30 31 32 33 11 12 13 14 34 16 35 16 36 17 18 37 21 38 22 39 42 43 44 21 22 23 40 41 45 46 47 1.9136 1.8433 1.4129 1.4632 1.4789 1.4856 1.4589 1.4773 1.4854 1.4203 1.5383 1.1057 1.1186 1.537 1.117 1.1062 1.1042 1.1162 1.1155 1.0993 1.1022 1.1142 1.44 1.4231 1.4111 1.4131 1.0939 1.4156 1.0942 1.408 1.0954 1.4154 1.4156 1.095 1.4128 1.0954 1.4127 1.0953 1.1074 1.1004 1.1077 1.419 1.4193 1.5194 1.0971 1.0974 1.1045 1.1044 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 9 11 5 5 6 7 7 8 3 3 3 7 7 24 3 3 3 8 8 26 4 4 4 5 5 28 4 4 4 6 6 30 1 1 1 3 3 32 4 4 11 2 2 10 10 10 14 11 11 16 12 12 16 1 1 17 13 13 14 15 15 21 15 15 22 2 2 2 42 42 43 21 21 22 17 17 20 18 18 20 20 20 20 45 45 46 1 2 3 3 3 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 15 19 6 9 9 8 10 10 7 24 25 24 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 3 32 33 32 33 33 11 12 12 10 13 13 14 34 34 16 35 35 16 36 36 17 18 18 14 37 37 21 38 38 22 39 39 42 43 44 43 44 44 22 23 23 20 40 40 20 41 41 45 46 47 46 47 47 101.4714 117.5928 111.454 113.9377 114.2209 112.0237 118.2573 119.2446 110.8387 108.1851 111.104 109.3409 108.964 108.3566 109.9484 111.7222 108.7382 108.7151 109.2737 108.4013 110.433 109.1472 111.6535 108.5127 108.7519 108.2655 110.7055 109.8697 108.9663 108.7049 109.5669 109.0035 113.9645 107.0092 102.1807 109.7709 114.179 109.2771 121.2861 121.733 116.9017 116.1335 122.9353 120.9157 122.0683 119.1673 118.7551 120.695 120.0972 119.1951 120.0492 119.5318 120.4132 118.0574 122.1498 119.7511 119.3539 119.8168 120.8289 119.9026 119.8438 120.2532 119.6378 119.1176 121.2435 111.2349 105.0816 111.5908 109.6966 109.5064 109.6376 117.8881 121.0064 121.0993 121.2715 119.2087 119.5166 121.5316 119.1022 119.3572 111.5041 111.5433 111.1485 107.9847 107.2149 107.2269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 9 9 19 19 11 11 11 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 12 12 4 4 11 11 2 2 10 10 10 10 34 34 11 11 35 35 12 12 36 36 1 1 18 18 1 1 17 17 15 15 38 38 15 15 39 39 22 22 23 23 21 21 23 23 21 21 21 22 22 1 1 1 1 1 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 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 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 15 15 11 11 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 3 32 33 17 18 10 13 42 43 44 7 24 25 7 24 25 8 26 27 8 26 27 1 32 33 1 32 33 5 28 29 5 28 29 6 30 31 6 30 31 11 12 11 12 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 2 13 2 13 14 34 14 34 16 35 16 35 16 36 16 36 14 37 14 37 13 37 13 37 21 38 21 38 22 39 22 39 20 40 20 40 20 41 20 41 17 40 17 40 18 41 18 41 45 46 47 45 46 -77.4766 44.062 158.8474 -138.1386 44.2156 175.4706 -3.1097 -59.1006 -177.7337 63.5178 -57.1837 -177.0539 64.1235 171.765 51.8948 -66.9278 57.2627 -63.5367 176.8617 -171.8317 67.3689 -52.2327 -71.7057 168.2981 45.2093 158.614 38.6178 -84.471 -55.5172 -174.7282 65.6147 159.8255 40.6145 -79.0427 56.2549 -63.8207 176.8179 -159.4747 80.4498 -38.9116 -163.7258 12.9371 54.1962 -129.141 55.5339 175.1289 -67.3077 174.7108 -65.6942 51.8691 -67.0253 52.5697 170.133 -56.1264 64.6433 -176.3314 66.4667 -172.7636 -53.7383 -175.3986 -54.6289 64.3965 -0.7103 177.9009 -177.5277 1.0834 -176.79 4.334 0.0122 -178.8638 177.2435 -1.452 -1.2709 -179.9664 -0.9386 179.9346 177.942 -1.1849 0.3227 -179.4717 179.0298 -0.7646 0.7664 -179.4413 179.8855 -0.3222 -177.4884 2.7601 0.2158 -179.5357 178.5535 -1.0701 0.9464 -178.6772 -1.1465 179.5073 178.6039 -0.7423 -1.2243 179.8751 178.3912 -0.5094 0.8753 -179.7805 -178.2253 1.1189 0.3152 179.2131 179.415 -1.6871 -151.2513 -30.4321 89.179 29.6771 150.4962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 304.2810999999998 AuxInfo=1/0/N:23,19,14,16,12,13,21,22,17,18,5,6,7,8,9,20,15,10,11,3,4,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:47SONNCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s2s10;s10;s11;s12;s1;s13s14;s15;s15;s2;;s17s20;s18s20;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s16;s17;s18;s21;s22;s19;s19;s19;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.696831 0.000000 2.687048 5.013609 0.000000 5.434749 2.704867 2.895998 0.000000 3.264553 4.944988 1.499814 2.475072 0.000000 4.036246 3.856072 1.502267 2.480228 2.454877 0.000000 4.529604 4.191472 2.481628 1.498005 1.542205 2.902413 0.000000 5.116995 2.814354 2.483067 1.500289 2.899122 1.540699 2.459767 0.000000 1.832401 6.195787 1.479614 4.287579 2.468655 2.461516 3.814463 3.809524 0.000000 6.775213 2.367855 4.289125 1.437932 3.792958 3.781605 2.482678 2.461226 5.711114 0.000000 7.872421 1.383155 5.250932 2.474449 4.917849 4.388743 3.797582 3.074473 6.594555 1.435235 0.000000 7.299840 3.641842 5.084607 2.501473 4.387404 4.887295 2.868431 3.586766 6.529951 1.399386 2.419141 0.000000 9.178784 2.452600 6.594792 3.759375 6.177055 5.770253 4.930222 4.404321 7.963764 2.467741 1.392550 2.803220 0.000000 8.700712 4.165679 6.469978 3.779224 5.768268 6.164358 4.258867 4.781330 7.917797 2.443809 2.785562 1.404261 2.419548 0.000000 1.758861 8.096494 3.321592 5.936245 4.258847 4.442917 5.156017 5.314088 2.852269 7.151638 8.237402 7.609288 9.497859 8.967949 0.000000 9.543446 3.712215 7.115410 4.266492 6.531468 6.533975 5.110899 5.111386 8.545213 2.834385 2.415521 2.423987 1.403762 1.389020 9.822190 0.000000 2.704719 9.391925 4.643307 7.315287 5.606467 5.675742 6.551377 6.615803 3.937730 8.529999 9.587327 8.984267 10.850170 10.331173 1.397520 11.185734 0.000000 2.755674 7.431761 3.189895 5.326720 4.159636 4.110974 4.657614 4.620433 3.330691 6.378887 7.462243 6.755784 8.646256 8.053953 1.396146 8.907129 2.433180 0.000000 8.979968 1.447335 6.310058 4.145013 6.306637 5.033203 5.624738 4.135996 7.382589 3.702017 2.422601 4.840200 2.842123 5.060475 9.372646 4.245151 10.624455 8.722437 0.000000 4.546509 9.512442 5.526535 7.633644 6.580415 6.260412 7.048132 6.756949 5.384514 8.582715 9.585076 8.897826 10.703846 10.103707 2.789742 10.940007 2.429691 2.430118 10.709386 0.000000 4.010400 10.033210 5.594455 8.062461 6.632400 6.475607 7.377634 7.242864 5.091876 9.164296 10.193160 9.555127 11.396266 10.839964 2.411989 11.690826 1.396778 2.804300 11.238417 1.405271 0.000000 4.044955 8.226354 4.461779 6.315341 5.466291 5.156743 5.765758 5.480061 4.635810 7.207611 8.227190 7.502900 9.324136 8.701878 2.410721 9.537220 2.803245 1.397010 9.458802 1.404746 2.428875 0.000000 6.040726 10.496035 6.882518 8.774339 7.948705 7.480447 8.273795 7.831937 6.821541 9.597304 10.540172 9.847876 11.575087 10.959383 4.284098 11.768955 3.797445 3.798345 11.634666 1.494392 2.513492 2.513950 0.000000 2.807498 6.008979 2.133704 3.436731 1.113061 3.416569 2.174807 3.896373 2.683923 4.632126 5.864570 4.974043 7.055061 6.338944 3.942120 7.252829 5.229478 4.018234 7.387201 6.371779 6.312195 5.355395 7.774771 0.000000 3.827114 4.858851 2.185073 2.754420 1.112009 2.759842 2.184342 3.336438 2.789318 4.036450 4.969866 4.760563 6.226089 6.063545 5.068931 6.690250 6.349270 5.135678 6.110870 7.525777 7.467759 6.468526 8.922033 1.794503 0.000000 4.539542 3.670969 2.187302 2.761992 2.761593 1.112195 3.344860 2.180283 2.781811 4.027771 4.416686 5.253507 5.800497 6.465653 5.232835 6.695370 6.413050 5.093682 4.697625 7.230133 7.319538 6.193098 8.481678 3.778556 2.600862 0.000000 4.197279 4.417006 2.133229 3.439922 3.413368 1.110824 3.894222 2.173567 2.671458 4.612826 5.084036 5.720424 6.429064 6.950842 4.276334 7.253855 5.354947 3.926261 5.438208 5.783278 6.021127 4.790296 6.920464 4.246895 3.775401 1.794368 0.000000 5.210242 4.575187 3.440576 2.133098 2.173187 3.895241 1.112121 3.419273 4.630018 2.679904 3.979913 2.717677 4.927681 3.978205 5.999925 4.920055 7.376745 5.581201 5.950576 7.962073 8.250525 6.698197 9.192240 2.515628 2.470043 4.145676 4.938075 0.000000 4.489394 4.792127 2.757014 2.183482 2.183026 3.340060 1.112534 2.766618 4.101979 2.873404 4.265259 2.922830 5.290427 4.286736 4.783968 5.294436 6.159315 4.074453 6.237542 6.365959 6.834500 5.042612 7.509853 2.472470 3.100419 4.049044 4.139507 1.799304 0.000000 5.126936 3.558589 2.768494 2.175466 3.342550 2.187709 2.760697 1.111448 4.109794 2.837931 3.580080 3.651829 4.757046 4.817928 4.977756 5.277266 6.246531 4.042070 4.838800 6.035208 6.694430 4.704914 7.001831 4.149786 4.046137 3.101079 2.477747 3.776547 2.602453 0.000000 6.081755 2.064157 3.446905 2.139828 3.895640 2.176818 3.423399 1.115763 4.627529 2.646814 2.692881 3.924839 3.973592 4.897459 6.236470 4.919874 7.477942 5.529398 3.208110 7.513997 8.043151 6.270811 8.497032 4.943337 4.139876 2.468675 2.521435 4.254338 3.787714 1.796814 0.000000 2.436535 6.391240 2.139315 4.829577 3.419243 2.579953 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1.105737 3.394224 2.171521 3.870485 2.643718 4.622626 5.852569 4.980135 7.055388 6.352700 4.072802 7.276767 5.352644 4.204662 7.427603 6.570347 6.457702 5.553793 8.001016 0.000000 3.943103 4.839751 2.151625 2.781456 1.118555 2.760778 2.176165 3.332395 2.809768 3.974498 4.908304 4.688987 6.165694 5.991032 5.222011 6.634686 6.541240 5.268147 6.115440 7.716370 7.659851 6.612053 9.129538 1.803565 0.000000 4.689516 3.612301 2.164061 2.781293 2.766160 1.117044 3.339563 2.170725 2.832334 3.976848 4.343025 5.233489 5.742418 6.445095 5.367110 6.664952 6.659965 5.075905 4.681998 7.348291 7.535162 6.179486 8.597483 3.773731 2.607377 0.000000 4.309753 4.440950 2.118158 3.435940 3.397759 1.106219 3.888391 2.169943 2.666711 4.638715 5.094291 5.802782 6.467829 7.047746 4.354860 7.336272 5.571268 3.796107 5.505941 5.841799 6.205452 4.675363 6.978890 4.208436 3.769511 1.803235 0.000000 5.315780 4.603595 3.423800 2.114625 2.159635 3.876898 1.104178 3.404111 4.611376 2.642254 3.960305 2.655829 4.911355 3.937316 6.174276 4.910540 7.536977 5.829989 5.990271 8.218498 8.438925 6.972988 9.483104 2.524045 2.437620 4.114456 4.915887 0.000000 4.595973 4.904300 2.787840 2.155258 2.171637 3.361129 1.116186 2.788657 4.085182 2.951217 4.340490 3.040034 5.382116 4.411580 4.955823 5.420502 6.309557 4.343741 6.364539 6.629037 7.018525 5.341017 7.809373 2.442602 3.090214 4.064072 4.155286 1.799345 0.000000 5.211019 3.702292 2.751429 2.139410 3.306558 2.169416 2.749109 1.115458 4.059366 2.958133 3.699154 3.835582 4.908171 5.026584 5.062135 5.476352 6.388392 4.056445 5.011170 6.150646 6.837487 4.745479 7.136784 4.091380 4.024248 3.087099 2.456930 3.764868 2.614274 0.000000 6.202269 2.142139 3.424590 2.115730 3.870639 2.168544 3.397546 1.099270 4.624797 2.654409 2.710546 3.971752 4.015089 4.964963 6.344449 4.986361 7.674509 5.512849 3.334920 7.615197 8.221576 6.259320 8.600558 4.904595 4.123997 2.453518 2.526427 4.214151 3.787747 1.803109 0.000000 2.472018 6.407192 2.105028 4.821784 3.400340 2.583580 4.588509 4.008952 1.102250 6.218828 6.946356 7.186030 8.350203 8.556110 2.900263 9.075130 3.950757 3.153703 7.523812 5.099219 4.929732 4.308033 6.472459 3.697407 3.730276 2.966784 2.306692 5.492306 4.805199 4.194661 4.668708 0.000000 2.408929 6.415842 2.168216 4.664173 2.692743 2.996225 4.180290 4.376579 1.114156 6.055610 6.857491 6.935131 8.236022 8.301715 3.800749 8.883650 4.866699 4.330857 7.561712 6.460317 6.096360 5.672809 7.925898 2.850448 2.595690 2.943527 3.336868 4.799530 4.677083 4.845500 5.114557 1.807531 0.000000 6.959425 4.592807 4.922296 2.716259 4.043660 5.031570 2.530718 3.919253 6.298624 2.176982 3.437272 1.093941 3.903137 2.163494 7.375321 3.425496 8.714438 6.669799 5.874932 8.831641 9.350221 7.503199 9.865636 4.423383 4.504270 5.451979 5.910286 2.194923 2.428286 3.919465 4.471437 7.009308 6.709881 0.000000 10.182565 2.738636 7.394952 4.666259 7.048648 6.428756 5.925743 5.175857 8.712686 3.471298 2.176519 3.903776 1.094235 3.424920 10.555189 2.170812 11.940949 9.692433 2.516933 11.793743 12.494919 10.380501 12.665039 7.988154 6.967857 6.283947 7.027645 5.919512 6.400037 5.665595 4.538771 9.008310 8.936314 4.997311 0.000000 9.433903 5.332509 7.264612 4.654955 6.406129 7.106719 4.904026 5.791268 8.672958 3.463781 3.921543 2.173168 3.435545 1.095434 9.802758 2.178090 11.132372 8.996691 6.185095 11.037852 11.680013 9.688943 11.930651 6.844363 6.680190 7.383789 7.939737 4.429660 4.886424 5.827700 5.966593 9.326799 9.028302 2.479348 4.335948 0.000000 10.820488 4.654510 8.264264 5.388173 7.618788 7.662679 6.217804 6.274813 9.680541 3.968699 3.444532 3.441669 2.178150 2.182124 11.178978 1.094974 12.556273 10.292167 4.911673 12.353721 13.080986 10.945215 13.192336 8.329011 7.689787 7.722247 8.392748 5.918256 6.452980 6.512860 5.996626 10.165239 9.968055 4.334469 2.493841 2.523712 0.000000 2.907983 10.317001 5.404506 8.123195 6.197187 6.500437 7.288646 7.537033 4.421673 9.453961 10.519998 9.966391 11.836832 11.355438 2.178679 12.225405 1.095445 3.440993 11.577972 3.457993 2.180698 3.912001 4.737165 5.668414 6.835450 7.140193 6.231345 8.021402 6.967559 7.225180 8.414804 4.323226 4.963116 9.378728 12.665310 11.833129 13.294305 0.000000 2.991121 6.504402 2.483717 4.346193 3.475048 3.205320 3.867708 3.609079 2.886859 5.517529 6.543277 6.071997 7.782319 7.402945 2.170875 8.167764 3.435794 1.095347 7.824457 3.467022 3.917314 2.191027 4.749135 3.537937 4.467922 4.252118 3.074164 4.868223 3.357090 3.006193 4.510308 2.950902 3.984293 5.655949 8.612715 7.972991 9.213722 4.338279 0.000000 4.972623 11.369346 6.871314 9.312926 7.842041 7.724091 8.635425 8.514460 6.184632 10.525010 11.540323 10.984910 12.786028 12.298998 3.437314 13.143815 2.170808 3.919271 12.589538 2.179687 1.097113 3.429613 2.764164 7.433587 8.655407 8.550965 7.224358 9.482392 8.082996 7.927836 9.294328 5.844694 6.968180 10.410512 13.587655 12.738181 14.168910 2.500140 5.014281 0.000000 5.029333 8.057674 4.914065 6.299473 5.941204 5.244653 6.049828 5.348460 5.191430 7.206701 8.080300 7.647098 9.162549 8.800058 3.434634 9.497514 3.914032 2.169811 9.237879 2.178507 3.428771 1.097439 2.763819 5.990024 6.946429 6.324004 4.746352 7.041064 5.320413 4.428318 5.975252 4.895401 6.301786 7.264801 9.915201 9.287685 10.446939 5.009407 2.514679 4.341268 0.000000 9.747312 2.130908 6.957076 4.736416 6.761050 5.806290 6.084336 5.006442 8.037507 4.089703 2.765817 5.069638 2.835233 5.105646 10.314628 4.156277 11.679042 9.642734 1.107359 11.824758 12.362934 10.467645 12.810088 7.809012 6.398285 5.295905 6.349442 6.186782 6.837164 5.831015 4.216633 8.228654 8.052472 6.081533 2.331974 6.127945 4.664700 12.290480 8.611951 13.432493 10.161741 0.000000 9.047570 2.046841 6.299948 4.664670 6.481168 4.944220 6.075498 4.399625 7.226477 4.465705 3.336869 5.731292 3.934769 6.100317 9.470428 5.345398 10.763391 8.797631 1.100391 10.844277 11.384253 9.550103 11.784353 7.583844 6.182381 4.410277 5.226219 6.470437 6.786218 5.226591 3.436348 7.196969 7.298705 6.635850 3.610715 7.186352 6.009936 11.385012 7.849592 12.419211 9.261973 1.805128 0.000000 9.814132 2.135568 6.984769 4.822160 7.067527 5.698124 6.287559 4.695573 8.130325 4.161039 2.802749 5.165154 2.859483 5.201945 10.056383 4.221116 11.376585 9.188144 1.107706 11.157402 11.869446 9.799320 11.974435 8.132995 6.964728 5.456322 6.005085 6.622640 6.808208 5.264614 3.713076 8.159579 8.371246 6.180002 2.299052 6.233385 4.719709 12.108978 8.184210 12.930389 9.337306 1.808984 1.804758 0.000000 6.711638 10.536225 7.275020 8.791382 8.274348 7.702629 8.441577 7.864726 7.301749 9.654932 10.535539 9.976019 11.552521 11.062721 4.893471 11.805280 4.619305 4.116606 11.672631 2.181410 3.431677 2.724718 1.104471 8.149438 9.289329 8.753939 7.125407 9.373679 7.629139 6.925924 8.456021 6.928947 8.368702 9.510523 12.294866 11.439480 12.700994 5.571514 4.828456 3.760231 2.518222 12.624428 11.673924 11.697810 0.000000 6.694466 11.728599 7.902298 9.831591 8.901952 8.521963 9.320091 8.941845 7.616344 10.836554 11.788360 11.183503 12.892175 12.357581 4.894551 13.164924 4.120024 4.618737 12.901976 2.181881 2.726452 3.430783 1.104446 8.623300 9.862961 9.504942 7.941015 10.218848 8.567361 8.110960 9.613843 7.230208 8.586463 10.642553 13.664786 12.729891 14.106267 4.825931 5.573275 2.526296 3.754772 13.828726 12.829040 13.033410 1.786878 0.000000 6.691576 10.860409 7.438358 9.303533 8.631977 7.774075 9.043516 8.211422 7.186676 10.302561 11.082475 10.832506 12.203945 11.993807 4.873635 12.636328 4.353511 4.366018 11.913298 2.179465 3.087541 3.094074 1.107772 8.568395 9.535638 8.720768 7.021742 10.044073 8.395574 7.413345 8.725437 6.593384 8.181398 10.452893 12.874315 12.492077 13.580056 5.181193 5.213476 3.195206 3.206843 12.899855 11.748976 11.995259 1.780792 1.780909 0.000000 0.4641470 0.0901807 0.0865841 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= 268 272 272 272 272 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 90654 LenC2= 14741 LenP2D= 44934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.28D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 266 266 266 269 270 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1319.46768709746 -1319.57849568323 -0.110808585769 -1319.79213554554 -0.213639862311 -1319.79695141444 -0.004815868903 -1319.82990322433 -0.032951809889 -1319.83133700929 -0.001433784957 -1319.83140736869 -0.000070359400 -1319.83142926748 -0.000021898792 -1319.83179403679 -0.000364769307 -1319.83180375410 -0.000009717313 -1319.83180016692 0.000003587176 -1319.83180501470 -0.000004847776 -1319.83180511388 -0.000000099174 -1319.83180511472 -0.000000000848 -1319.83180511488 -0.000000000156 -1319.83180511489 -0.000000000009 -1319.83180511 16 1.314837078773e+03 -7.067573310563e+03 2.444533244906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.37212059e-01 9.62572486e-02 -1.09436093e+00 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 16 8 7 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 1 -0.010412639 0.027350951 0.040764348 -0.002180177 0.008061584 -0.001152247 0.015683908 0.017535796 -0.004504162 -0.006321000 -0.018674031 -0.002086898 -0.006181603 -0.011371602 0.000102778 -0.003755360 -0.009789091 -0.002370567 0.007060881 0.010133260 0.001263674 0.004722428 0.013560144 -0.007128180 0.008052496 -0.006430853 -0.011775774 -0.001430030 0.014321879 -0.001260842 -0.012732154 -0.002651851 0.003434719 -0.004445709 -0.004247383 0.007845310 0.004991508 -0.001598761 -0.002143781 -0.003019167 -0.007151687 0.007175836 -0.000005845 -0.002717981 -0.007435670 0.011235090 -0.004117047 -0.001378364 -0.010043433 0.003739305 -0.000764861 0.012387591 -0.009536960 -0.002229013 -0.010523672 0.007970132 -0.001145869 -0.004336600 -0.006000458 -0.002880628 -0.002754320 -0.000790926 0.000041395 0.001185969 -0.000497829 -0.001347022 -0.005644983 -0.008337118 -0.006258068 0.001099372 0.000574456 -0.004578703 0.001703346 0.002393804 -0.002575023 0.001626804 0.001192234 0.002321442 0.000061682 -0.000610280 0.002775580 -0.001445981 0.000161339 -0.003981887 -0.001126735 -0.000699619 -0.001760837 -0.002073177 -0.001473553 0.003492059 -0.005982258 -0.001234413 0.008557384 0.002924359 -0.003134451 0.002835890 0.001930288 -0.000172662 0.001689431 -0.003269058 0.000538161 0.002082741 0.004111731 0.002066825 -0.003886886 0.000623097 -0.004187499 0.002990281 0.004218103 -0.002708217 0.000410564 0.000482601 0.003133217 0.001663309 -0.000980683 0.002703888 0.001400327 -0.005901977 -0.000261047 -0.001411576 0.002367197 -0.005361226 -0.001952342 0.008349432 0.002201532 0.001350813 0.006073410 0.002678048 -0.005370482 0.005513373 -0.004076671 -0.006482589 0.002910684 -0.003285117 0.000181679 -0.004281027 0.000794398 0.000818959 -0.000467761 0.000007383 -0.005336251 0.040764348 0.006964806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1319.84871786113 -1319.84874092610 -0.000023064962 -1319.84874081348 0.000000112620 -1319.84874104231 -0.000000228834 -1319.84874106770 -0.000000025385 -1319.84874107131 -0.000000003614 -1319.84874107138 -0.000000000073 -1319.84874107142 -0.000000000037 -1319.84874107 8 1.314013673439e+03 -7.009290239138e+03 2.415746386493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 H 1S 2S 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74105 1.22734 0.97806 1.00754 1.07481 0.85994 1.79601 1.80118 1.79801 0.21121 0.21064 0.21156 0.66893 0.73300 0.68662 0.51762 0.66567 0.62886 1.13232 0.85938 0.94178 0.90926 1.14765 1.15984 1.12361 0.35134 0.36275 0.30918 1.15936 0.83095 0.82843 0.72099 0.95323 1.15809 0.91337 0.09777 0.34635 0.04888 1.15919 0.83104 0.81345 0.75629 0.94783 1.19154 0.92531 0.08682 0.39766 0.05561 1.17431 0.81414 0.72950 0.64369 0.89663 0.90706 0.83438 0.09322 0.15904 0.10607 1.17434 0.81417 0.73329 0.62191 0.87166 0.91292 0.84556 0.13472 0.15301 0.11976 1.17430 0.81417 0.73073 0.64784 0.87670 0.91271 0.85260 0.10918 0.16680 0.12309 1.17430 0.81413 0.73086 0.65075 0.90523 0.90565 0.83048 0.10657 0.13921 0.12412 1.17440 0.81420 0.72309 0.79642 0.80223 0.87207 0.92791 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0.81404 0.75141 0.55155 0.91465 0.86729 0.82691 0.05281 0.22068 0.22309 1.17420 0.81433 0.72366 0.72880 0.91973 0.90071 0.90901 0.23045 0.19825 0.20717 0.51120 0.25978 0.50999 0.29536 0.51032 0.27903 0.51464 0.27734 0.51420 0.25991 0.51049 0.28512 0.51118 0.28946 0.50955 0.23557 0.51078 0.21892 0.50894 0.24408 0.51882 0.23407 0.51659 0.24876 0.51652 0.26212 0.51631 0.26062 0.51453 0.23843 0.50862 0.20459 0.51611 0.25440 0.51628 0.25540 0.51122 0.26319 0.51343 0.24676 0.51192 0.26933 0.51012 0.26574 0.51011 0.26569 0.50717 0.25915 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 45 46 47 S O N 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 H 0.181954 -0.297102 -0.057427 -0.164752 -0.358055 -0.381342 -0.408117 -0.381282 -0.660542 0.322880 0.212449 -0.349252 -0.345175 -0.261516 -0.199028 -0.261446 -0.270503 -0.176274 -0.537313 0.444594 -0.377751 -0.396852 -0.806314 0.229020 0.194657 0.210651 0.208023 0.225896 0.204386 0.199355 0.254888 0.270295 0.246975 0.247113 0.234650 0.221363 0.223070 0.247044 0.286786 0.229491 0.228327 0.225592 0.239813 0.218749 0.224143 0.224198 0.233683 0.00000 7.01028008e-01 1.42626108e-01 -1.05587659e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7818 0.3625 -2.6838 3.2418 -131.2270 -141.4942 -139.1233 7.0300 -1.9093 -3.0611 6.0545 -4.2127 -1.8418 7.0300 -1.9093 -3.0611 94.8411 -32.7516 -43.8247 25.8060 -30.0389 -104.7884 49.3152 -18.7021 -15.9004 -34.1525 -12432.8339 -1840.2720 -1482.0382 333.3666 -534.0842 245.7056 -142.4704 -352.1948 -154.1213 -2602.1170 -2518.2351 -523.4707 -86.9507 -48.7420 106.9753 0 -1319.8487411 7.912E-9 1.016E-5 4.5013838,-3.1320436,-1.3693402,5.2266644,-1.4195303,-2.2758795 C01 [X(C19H24N2O1S1)] 0.701028 0.1426261 -1.0558766 @ -0.000001247 0.000014284 -0.000005124 -0.000012130 -0.000004071 0.000006314 0.000011735 0.000009659 0.000007405 0.000007765 0.000018295 0.000012395 0.000002019 -0.000015617 0.000001818 -0.000005426 0.000006831 0.000010407 -0.000011413 -0.000001809 0.000009315 -0.000015765 -0.000014669 -0.000028367 0.000002832 -0.000025685 0.000003266 0.000024808 -0.000026830 0.000007102 -0.000020052 0.000022253 -0.000016702 -0.000015668 0.000006013 -0.000015135 0.000010107 -0.000012715 0.000005389 0.000003083 -0.000010310 -0.000000014 0.000039075 -0.000008198 0.000003986 -0.000003515 0.000012518 -0.000005547 -0.000027851 -0.000021370 -0.000002817 -0.000009624 0.000008951 -0.000009050 0.000006349 0.000010262 0.000005182 0.000012275 -0.000020872 -0.000012220 0.000014047 0.000027074 0.000009379 -0.000019509 0.000013338 0.000005189 -0.000007704 -0.000007783 -0.000007393 -0.000005640 0.000000066 0.000002516 0.000001493 -0.000003975 0.000000585 0.000004136 0.000000822 0.000000979 -0.000000748 0.000002352 -0.000000972 0.000009469 -0.000007946 0.000000603 0.000000447 -0.000002042 -0.000004910 0.000002187 0.000001204 0.000004484 0.000003297 0.000008974 0.000001288 0.000001180 -0.000001693 0.000000129 -0.000003014 -0.000006378 0.000011688 -0.000005718 0.000005274 0.000001678 0.000001062 -0.000000182 -0.000003881 -0.000001645 -0.000002375 -0.000006127 -0.000000423 -0.000001460 -0.000009112 0.000001031 0.000003068 0.000005804 0.000002723 -0.000004000 0.000001628 -0.000000678 0.000004484 0.000003268 0.000004447 0.000001960 0.000000785 0.000001249 -0.000001506 -0.000002747 -0.000002423 0.000000496 0.000005617 0.000000823 0.000000376 0.000001540 0.000001059 0.000010016 -0.000004030 0.000003153 0.000005775 -0.000000121 -0.000001659 0.000007142 0.000004527 304.2810999999998 AuxInfo=1/0/N:23,19,14,16,12,13,21,22,17,18,5,6,7,8,9,20,15,10,11,3,4,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:47SONNCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s2s10;s10;s11;s12;s1;s13s14;s15;s15;s2;;s17s20;s18s20;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s16;s17;s18;s21;s22;s19;s19;s19;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000232714 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H24N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2810999999998 0 1 AuxInfo=1/0/N:23,19,14,16,12,13,21,22,17,18,5,6,7,8,9,20,15,10,11,3,4,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:47SONNCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s2s10;s10;s11;s12;s1;s13s14;s15;s15;s2;;s17s20;s18s20;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s16;s17;s18;s21;s22;s19;s19;s19;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24163.inp" -scrdir="/scratch/" chk=000232714-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232714 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 32 16 14 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 1 31.9720718 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 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| 0.000298 0.000070 0.089573 0.025131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.380877e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1959.6814656115 286 660 286 88 88 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 47 47 47 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 0 0 0 304.2810999999998 AuxInfo=1/0/N:23,19,14,16,12,13,21,22,17,18,5,6,7,8,9,20,15,10,11,3,4,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:47SONNCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s2s10;s10;s11;s12;s1;s13s14;s15;s15;s2;;s17s20;s18s20;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s16;s17;s18;s21;s22;s19;s19;s19;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.854936 0.000000 2.838665 5.020798 0.000000 5.557242 2.800513 2.884085 0.000000 3.383016 4.963579 1.478882 2.476947 0.000000 4.171656 3.869493 1.485599 2.486654 2.449742 0.000000 4.651803 4.248982 2.484319 1.477288 1.538251 2.902782 0.000000 5.244353 2.896097 2.475388 1.485431 2.887593 1.537029 2.456551 0.000000 1.913606 6.212753 1.458874 4.293395 2.462963 2.472572 3.806977 3.803598 0.000000 6.924530 2.421225 4.298074 1.420322 3.774516 3.788630 2.487253 2.507039 5.713645 0.000000 8.010711 1.412931 5.240250 2.493025 4.897872 4.379855 3.808491 3.114850 6.586776 1.439999 0.000000 7.485486 3.709435 5.143468 2.483670 4.382312 4.939008 2.883536 3.674687 6.565499 1.423073 2.439902 0.000000 9.337545 2.481062 6.606574 3.781647 6.167627 5.783690 4.950663 4.465581 7.973774 2.480494 1.411119 2.809590 0.000000 8.895956 4.237503 6.535825 3.782858 5.769307 6.224382 4.285782 4.882951 7.960312 2.481360 2.826182 1.413058 2.437321 0.000000 1.843293 8.281565 3.499832 6.067516 4.414956 4.565399 5.328622 5.440562 2.909061 7.364878 8.425288 7.902364 9.722244 9.282090 0.000000 9.738524 3.767343 7.169560 4.293293 6.542104 6.583863 5.151285 5.206892 8.585859 2.873759 2.456536 2.443723 1.415598 1.408010 10.113811 0.000000 2.802774 9.650701 4.882547 7.480836 5.783037 5.898429 6.724274 6.810884 4.112956 8.769943 9.823025 9.278389 11.116126 10.647494 1.415431 11.498306 0.000000 2.859838 7.545143 3.295464 5.425151 4.319138 4.089980 4.874802 4.656309 3.254999 6.611682 7.630755 7.137711 8.872534 8.464583 1.415590 9.252203 2.448656 0.000000 9.161991 1.463163 6.343319 4.260918 6.348010 5.084843 5.698335 4.247504 7.432850 3.757708 2.460152 4.897415 2.860860 5.112663 9.577352 4.274399 10.917644 8.834647 0.000000 4.697155 9.725804 5.731189 7.784157 6.780550 6.377847 7.283623 6.893918 5.459642 8.876941 9.835642 9.329763 11.013453 10.578632 2.855132 11.361626 2.467925 2.471242 10.932254 0.000000 4.128824 10.290994 5.828068 8.222535 6.815719 6.674674 7.568852 7.427604 5.238797 9.429560 10.444950 9.903218 11.689715 11.220357 2.448110 12.052621 1.412791 2.822215 11.526276 1.418954 0.000000 4.165798 8.356755 4.585579 6.422260 5.636295 5.148956 6.001421 5.528609 4.592510 7.480061 8.429292 7.952752 9.596279 9.195467 2.444867 9.951085 2.816636 1.412674 9.582962 1.419269 2.431403 0.000000 6.216368 10.721902 7.100156 8.937692 8.168691 7.601209 8.536105 7.977898 6.909680 9.925962 10.818816 10.337503 11.923354 11.504833 4.374325 12.249231 3.861571 3.864649 11.864832 1.519353 2.557930 2.559372 0.000000 2.878300 6.029833 2.104859 3.426170 1.105737 3.394224 2.171521 3.870485 2.643719 4.622626 5.852569 4.980135 7.055388 6.352699 4.072802 7.276766 5.352644 4.204662 7.427603 6.570347 6.457702 5.553792 8.001016 0.000000 3.943102 4.839751 2.151626 2.781456 1.118555 2.760778 2.176165 3.332395 2.809769 3.974498 4.908304 4.688987 6.165694 5.991032 5.222011 6.634686 6.541240 5.268147 6.115440 7.716370 7.659851 6.612053 9.129537 1.803565 0.000000 4.689516 3.612301 2.164061 2.781293 2.766160 1.117045 3.339563 2.170725 2.832334 3.976848 4.343025 5.233490 5.742419 6.445095 5.367109 6.664952 6.659965 5.075905 4.681997 7.348291 7.535161 6.179486 8.597483 3.773731 2.607377 0.000000 4.309753 4.440950 2.118158 3.435940 3.397758 1.106220 3.888391 2.169943 2.666712 4.638715 5.094291 5.802782 6.467829 7.047746 4.354860 7.336272 5.571268 3.796106 5.505941 5.841799 6.205452 4.675363 6.978889 4.208436 3.769511 1.803235 0.000000 5.315780 4.603594 3.423800 2.114624 2.159635 3.876897 1.104178 3.404112 4.611376 2.642255 3.960305 2.655829 4.911355 3.937316 6.174276 4.910540 7.536978 5.829989 5.990270 8.218498 8.438925 6.972987 9.483104 2.524045 2.437620 4.114456 4.915887 0.000000 4.595973 4.904300 2.787841 2.155257 2.171637 3.361128 1.116187 2.788657 4.085183 2.951217 4.340490 3.040034 5.382116 4.411580 4.955823 5.420501 6.309558 4.343742 6.364538 6.629038 7.018526 5.341016 7.809373 2.442603 3.090214 4.064072 4.155286 1.799346 0.000000 5.211019 3.702291 2.751429 2.139411 3.306557 2.169415 2.749109 1.115457 4.059367 2.958134 3.699153 3.835582 4.908171 5.026584 5.062135 5.476352 6.388392 4.056446 5.011169 6.150646 6.837487 4.745479 7.136784 4.091379 4.024248 3.087098 2.456929 3.764868 2.614273 0.000000 6.202269 2.142138 3.424590 2.115730 3.870638 2.168544 3.397546 1.099270 4.624797 2.654409 2.710546 3.971752 4.015089 4.964963 6.344449 4.986360 7.674510 5.512849 3.334920 7.615198 8.221576 6.259320 8.600558 4.904595 4.123997 2.453518 2.526428 4.214151 3.787747 1.803108 0.000000 2.472018 6.407192 2.105027 4.821784 3.400339 2.583580 4.588508 4.008952 1.102250 6.218827 6.946356 7.186030 8.350203 8.556110 2.900262 9.075130 3.950757 3.153703 7.523811 5.099219 4.929731 4.308033 6.472459 3.697407 3.730276 2.966783 2.306692 5.492306 4.805199 4.194660 4.668708 0.000000 2.408930 6.415841 2.168216 4.664173 2.692742 2.996225 4.180290 4.376579 1.114156 6.055610 6.857491 6.935131 8.236021 8.301716 3.800749 8.883649 4.866700 4.330858 7.561711 6.460318 6.096361 5.672809 7.925899 2.850448 2.595690 2.943527 3.336868 4.799529 4.677084 4.845500 5.114558 1.807531 0.000000 6.959425 4.592807 4.922297 2.716259 4.043660 5.031570 2.530719 3.919254 6.298625 2.176983 3.437272 1.093941 3.903137 2.163493 7.375321 3.425495 8.714439 6.669800 5.874932 8.831641 9.350221 7.503199 9.865636 4.423384 4.504271 5.451980 5.910286 2.194924 2.428286 3.919465 4.471437 7.009308 6.709882 0.000000 10.182565 2.738636 7.394952 4.666259 7.048648 6.428756 5.925744 5.175858 8.712686 3.471297 2.176520 3.903776 1.094235 3.424921 10.555189 2.170813 11.940949 9.692434 2.516933 11.793743 12.494919 10.380500 12.665039 7.988154 6.967857 6.283948 7.027645 5.919512 6.400036 5.665595 4.538771 9.008309 8.936313 4.997311 0.000000 9.433903 5.332509 7.264613 4.654955 6.406129 7.106719 4.904027 5.791269 8.672958 3.463781 3.921543 2.173168 3.435546 1.095434 9.802757 2.178090 11.132372 8.996691 6.185095 11.037852 11.680013 9.688942 11.930651 6.844363 6.680190 7.383789 7.939737 4.429660 4.886423 5.827700 5.966593 9.326799 9.028302 2.479347 4.335949 0.000000 10.820488 4.654510 8.264264 5.388172 7.618788 7.662679 6.217805 6.274813 9.680541 3.968699 3.444532 3.441669 2.178150 2.182124 11.178978 1.094974 12.556274 10.292168 4.911673 12.353721 13.080986 10.945215 13.192336 8.329011 7.689786 7.722247 8.392748 5.918256 6.452980 6.512860 5.996626 10.165239 9.968054 4.334469 2.493841 2.523712 0.000000 2.907983 10.317001 5.404506 8.123195 6.197187 6.500437 7.288646 7.537033 4.421673 9.453962 10.519998 9.966391 11.836833 11.355438 2.178679 12.225405 1.095445 3.440993 11.577971 3.457993 2.180698 3.912001 4.737165 5.668414 6.835450 7.140193 6.231345 8.021401 6.967559 7.225180 8.414804 4.323226 4.963116 9.378728 12.665310 11.833129 13.294306 0.000000 2.991121 6.504402 2.483717 4.346193 3.475047 3.205320 3.867708 3.609079 2.886859 5.517529 6.543277 6.071997 7.782319 7.402945 2.170875 8.167763 3.435794 1.095348 7.824457 3.467022 3.917314 2.191027 4.749135 3.537936 4.467922 4.252118 3.074164 4.868222 3.357089 3.006193 4.510308 2.950902 3.984294 5.655948 8.612715 7.972991 9.213722 4.338280 0.000000 4.972623 11.369345 6.871313 9.312925 7.842040 7.724091 8.635424 8.514459 6.184631 10.525010 11.540322 10.984909 12.786028 12.298998 3.437314 13.143814 2.170807 3.919270 12.589538 2.179686 1.097113 3.429613 2.764164 7.433586 8.655407 8.550965 7.224357 9.482392 8.082996 7.927835 9.294328 5.844693 6.968181 10.410512 13.587654 12.738180 14.168910 2.500140 5.014281 0.000000 5.029333 8.057675 4.914065 6.299474 5.941203 5.244653 6.049828 5.348460 5.191430 7.206702 8.080300 7.647099 9.162549 8.800059 3.434634 9.497514 3.914032 2.169811 9.237879 2.178507 3.428771 1.097439 2.763819 5.990024 6.946429 6.324004 4.746352 7.041064 5.320414 4.428319 5.975253 4.895401 6.301787 7.264802 9.915202 9.287686 10.446940 5.009407 2.514679 4.341267 0.000000 9.747312 2.130908 6.957076 4.736416 6.761050 5.806290 6.084336 5.006442 8.037508 4.089703 2.765817 5.069639 2.835233 5.105647 10.314628 4.156278 11.679042 9.642735 1.107359 11.824759 12.362933 10.467645 12.810088 7.809012 6.398285 5.295906 6.349442 6.186782 6.837164 5.831015 4.216632 8.228654 8.052472 6.081533 2.331974 6.127945 4.664700 12.290480 8.611951 13.432492 10.161741 0.000000 9.047571 2.046841 6.299948 4.664670 6.481168 4.944221 6.075498 4.399626 7.226478 4.465705 3.336869 5.731293 3.934768 6.100317 9.470427 5.345398 10.763392 8.797631 1.100391 10.844277 11.384253 9.550103 11.784353 7.583844 6.182382 4.410278 5.226219 6.470437 6.786218 5.226591 3.436348 7.196969 7.298705 6.635851 3.610714 7.186352 6.009936 11.385013 7.849592 12.419211 9.261974 1.805128 0.000000 9.814131 2.135568 6.984769 4.822160 7.067527 5.698124 6.287559 4.695573 8.130325 4.161039 2.802748 5.165154 2.859483 5.201946 10.056382 4.221116 11.376586 9.188144 1.107706 11.157402 11.869446 9.799320 11.974435 8.132995 6.964728 5.456322 6.005085 6.622640 6.808208 5.264613 3.713076 8.159579 8.371245 6.180001 2.299052 6.233385 4.719709 12.108978 8.184210 12.930389 9.337306 1.808984 1.804757 0.000000 6.711638 10.536225 7.275020 8.791382 8.274348 7.702629 8.441578 7.864726 7.301749 9.654932 10.535539 9.976019 11.552521 11.062721 4.893472 11.805279 4.619306 4.116606 11.672630 2.181411 3.431678 2.724719 1.104472 8.149438 9.289329 8.753939 7.125407 9.373679 7.629139 6.925924 8.456022 6.928947 8.368703 9.510523 12.294866 11.439480 12.700994 5.571514 4.828457 3.760231 2.518221 12.624428 11.673924 11.697810 0.000000 6.694466 11.728599 7.902298 9.831591 8.901951 8.521963 9.320090 8.941844 7.616344 10.836554 11.788360 11.183503 12.892175 12.357582 4.894551 13.164924 4.120023 4.618736 12.901976 2.181880 2.726452 3.430784 1.104446 8.623299 9.862961 9.504941 7.941015 10.218848 8.567361 8.110960 9.613843 7.230207 8.586463 10.642553 13.664786 12.729891 14.106267 4.825931 5.573275 2.526295 3.754772 13.828726 12.829040 13.033410 1.786879 0.000000 6.691577 10.860409 7.438358 9.303533 8.631977 7.774075 9.043516 8.211421 7.186677 10.302561 11.082474 10.832506 12.203945 11.993807 4.873635 12.636327 4.353511 4.366018 11.913297 2.179465 3.087542 3.094075 1.107773 8.568395 9.535638 8.720768 7.021742 10.044073 8.395574 7.413345 8.725437 6.593384 8.181399 10.452894 12.874315 12.492077 13.580056 5.181194 5.213476 3.195207 3.206843 12.899855 11.748976 11.995259 1.780793 1.780910 0.000000 C19H24N2OS 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 0 0 0 304.2810999999998 AuxInfo=1/0/N:23,19,14,16,12,13,21,22,17,18,5,6,7,8,9,20,15,10,11,3,4,2,1/E:(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,18.3,19.3/rA:47SONNCCCCCC3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s4;s2s10;s10;s11;s12;s1;s13s14;s15;s15;s2;;s17s20;s18s20;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s16;s17;s18;s21;s22;s19;s19;s19;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4641470 0.0901807 0.0865841 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= 18145 NPrTT= 90654 LenC2= 14741 LenP2D= 44934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.28D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 264 265 265 265 266 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1319.49235507748 -1319.58615139947 -0.093796321990 -1319.80418676577 -0.218035366301 -1319.81522721955 -0.011040453772 -1319.84609588686 -0.030868667312 -1319.84846777955 -0.002371892690 -1319.84857084258 -0.000103063032 -1319.84859643948 -0.000025596903 -1319.84870323656 -0.000106797079 -1319.84871067793 -0.000007441370 -1319.84870740383 0.000003274099 -1319.84871208509 -0.000004681254 -1319.84871217477 -0.000000089684 -1319.84871217554 -0.000000000770 -1319.84871217567 -0.000000000131 -1319.84871217573 -0.000000000060 -1319.84871218 16 1.314013860620e+03 -7.009290651362e+03 2.415746612954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 5.40D+02 8.94D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.31D+02 1.73D+00. 141 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 4.55D-01 5.34D-02. 141 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.33D-04 1.93D-03. 87 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.46D-08 1.76D-05. 5 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.73D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.42D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 659 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.437 3.624 215.804 -1.835 -1.772 198.280 530.098 28.456 397.277 1.272 -1.879 368.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6853.200S 2017-12-19T23:54:42.000+01:00 -88.07361 -18.79102 -14.00566 -13.99931 -9.95681 -9.95180 -9.94969 -9.93730 -9.92614 -9.92397 -9.92368 -9.91979 -9.91762 -9.91025 -9.90161 -9.89951 -9.89934 -9.89848 -9.89607 -9.89456 -9.89422 -9.89354 -9.88927 -7.67476 -5.69801 -5.69312 -5.68401 -0.96504 -0.86975 -0.83758 -0.77613 -0.76072 -0.71792 -0.69665 -0.68980 -0.67573 -0.66838 -0.66560 -0.63823 -0.62276 -0.59833 -0.58856 -0.56012 -0.54258 -0.53955 -0.52718 -0.50837 -0.49810 -0.48132 -0.45696 -0.44071 -0.43029 -0.42749 -0.41698 -0.41336 -0.41260 -0.40917 -0.40142 -0.39731 -0.39357 -0.39033 -0.38181 -0.37124 -0.36874 -0.36587 -0.35858 -0.34481 -0.34137 -0.33548 -0.32917 -0.32610 -0.31933 -0.31558 -0.31283 -0.30749 -0.30064 -0.29914 -0.29227 -0.27441 -0.27092 -0.26582 -0.23642 -0.22866 -0.22014 -0.19778 -0.18035 -0.17348 -0.15666 -0.03482 -0.03183 -0.02386 -0.01814 0.01668 0.03121 0.03859 0.07945 0.08555 0.09053 0.09392 0.09972 0.10166 0.10311 0.10501 0.11460 0.11756 0.12497 0.12797 0.13728 0.14145 0.14240 0.14954 0.15101 0.15119 0.15832 0.16026 0.16520 0.16698 0.16994 0.17293 0.17554 0.18012 0.18193 0.18595 0.18893 0.19408 0.19865 0.20374 0.20630 0.21162 0.21713 0.22236 0.23255 0.23547 0.24237 0.25028 0.25316 0.26130 0.26277 0.26997 0.28050 0.28284 0.28976 0.29579 0.30214 0.30368 0.31307 0.31945 0.32286 0.32783 0.33102 0.33859 0.34563 0.34901 0.35438 0.36044 0.36159 0.36609 0.37228 0.37945 0.38229 0.38668 0.38859 0.39320 0.39642 0.40331 0.40729 0.41149 0.41464 0.41950 0.42121 0.42556 0.43097 0.43523 0.43849 0.44268 0.44588 0.45291 0.45757 0.47106 0.48007 0.48401 0.49248 0.50136 0.51041 0.51502 0.53594 0.54829 0.56410 0.57901 0.59955 0.60993 0.62305 0.62450 0.63061 0.63154 0.64088 0.64855 0.66392 0.67122 0.68781 0.69774 0.71144 0.73061 0.73604 0.76147 0.79254 0.79941 0.81377 0.81868 0.84917 0.85067 0.85374 0.87886 0.88772 0.89838 0.92602 0.93385 0.94014 0.95140 0.95420 0.96569 0.96920 0.99223 0.99967 1.01557 1.01673 1.03035 1.03880 1.04669 1.05698 1.06360 1.06774 1.07690 1.08731 1.09228 1.10366 1.12712 1.13627 1.15124 1.17103 1.17921 1.18196 1.18920 1.20001 1.21932 1.22203 1.24327 1.25829 1.28111 1.30936 1.32759 1.36124 1.37470 1.46640 1.48636 1.52583 1.55367 1.59231 1.79372 5.15962 5.18007 5.27220 7.49418 22.29973 22.30782 22.50443 22.51568 22.54353 22.55667 22.56909 22.57982 22.58074 22.59391 22.62128 22.63596 22.66367 22.67498 22.67719 22.69430 22.70123 22.78799 22.79441 31.52424 31.58441 41.56383 191.74801 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 45 46 47 S O N 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 H 0.181804 -0.297192 -0.057651 -0.164951 -0.357873 -0.381276 -0.408039 -0.380758 -0.660263 0.322775 0.212615 -0.349161 -0.345250 -0.261560 -0.198979 -0.261372 -0.270580 -0.176300 -0.537453 0.444531 -0.377710 -0.396869 -0.806267 0.229001 0.194601 0.210595 0.208009 0.225876 0.204355 0.199235 0.254771 0.270209 0.246924 0.247142 0.234677 0.221377 0.223018 0.247085 0.286823 0.229482 0.228353 0.225609 0.239824 0.218783 0.224147 0.224199 0.233685 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 S O N N C C C C C C C C C C C C C C C C C C C 0.181804 -0.297192 -0.057651 -0.164951 0.065729 0.037328 0.022191 0.073247 -0.143130 0.322775 0.212615 -0.102019 -0.110573 -0.040183 -0.198979 -0.038354 -0.023495 0.110523 0.146764 0.444531 -0.148229 -0.168515 -0.124237 0.00000 6.46623891e-01 3.71114470e-01 1.03485866e+00 3.35436545e+02 3.62444520e+00 2.15803963e+02 -1.83519398e+00 -1.77155228e+00 1.98280114e+02 -19.1831 -9.4025 -2.3825 -0.0004 0.0008 0.0017 5.0220 13.6628 16.6606 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.9839 12.9414 16.6359 25.6185 44.9897 68.2995 72.4821 96.2630 99.2543 116.6952 140.5972 182.7463 187.2091 227.6533 235.6748 255.1591 266.8155 283.7526 292.1387 312.5404 323.4471 341.8151 352.9357 361.9812 383.5269 405.2828 407.5319 466.9450 476.7772 495.0754 504.9173 522.0269 558.6642 571.1931 602.5027 617.4708 631.8977 671.7060 700.3474 710.1564 726.8539 741.7624 759.4908 771.2966 785.4807 820.7846 830.0550 850.8919 855.2111 899.5556 905.6272 919.5699 955.0945 955.9432 979.8463 983.1288 985.4863 988.1736 1001.4978 1006.4464 1046.4942 1051.4073 1054.4922 1058.4834 1073.3155 1088.7241 1110.8861 1114.7403 1116.0813 1133.6297 1150.8704 1153.3978 1169.2357 1175.0372 1189.9848 1200.5655 1203.8829 1219.3843 1234.1848 1242.6592 1275.1007 1285.7551 1297.6841 1302.0806 1304.9818 1343.5084 1352.0294 1355.7682 1358.2947 1376.3694 1382.4131 1387.1700 1396.6606 1396.8640 1429.5307 1439.0325 1442.6799 1455.4091 1458.2782 1460.8536 1466.9017 1468.9772 1471.1528 1472.5865 1475.0345 1481.9015 1501.1550 1573.3245 1581.9918 1604.0828 1606.9463 2871.8554 2886.5605 2897.9141 2907.3253 2914.1477 2958.4705 2972.4066 3031.2900 3036.2643 3046.0205 3052.5418 3053.2447 3077.9085 3082.3963 3101.2627 3115.5858 3118.8787 3119.5321 3129.7109 3142.4488 3145.2679 3149.3851 3159.0683 3170.4019 1.0266 4.3757 4.6395 3.7845 4.9953 3.0441 4.6646 4.0878 4.2255 3.9523 5.0059 3.5381 3.4028 3.0220 2.1744 2.8069 1.8303 2.3299 3.5879 3.4006 2.7391 3.2510 4.0784 4.5243 2.2811 3.5815 3.1039 2.9929 3.1198 2.8955 4.9860 4.1484 4.1216 3.9315 5.3733 3.1750 6.8645 5.0263 3.4785 3.4677 3.8039 1.2669 4.0398 4.4054 4.7893 1.3623 1.4801 1.5412 1.2488 1.6150 1.4953 4.0301 1.3177 1.3025 1.8902 1.4158 7.4931 1.3652 2.6971 3.7145 1.5561 2.0839 1.8843 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