Gaussian 09 GINC-KIMIK2063 CBGUSER 000039693 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 334.28389999999973 0 1 AuxInfo=1/0/N:25,24,10,11,14,12,15,23,22,21,7,19,20,17,8,13,18,9,16,6,5,4,3,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48SOOO1NCCC3C3CCC3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s6;s6;s8;s3s9;s12;s13s14;s3s4s5;;s1s17;s1s5;;s17s20;s18;s20s22;s17;s20;s7;s7;s10;s10;s10;s11;s11;s11;s12;s14;s15;s5;s19;s19;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31074.inp" -scrdir="/scratch/" chk=000039693.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039693 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R50 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 14 14 15 17 17 17 18 19 19 20 20 20 21 22 22 23 24 24 24 25 25 25 18 19 6 9 13 16 16 16 19 37 7 10 11 8 26 27 9 12 13 28 29 30 31 32 33 14 34 15 15 35 36 18 21 24 22 38 39 21 23 25 40 23 41 42 43 44 45 46 47 48 1.7873 1.82 1.4569 1.3699 1.3565 1.4095 1.2275 1.3801 1.4489 1.0151 1.5467 1.534 1.5295 1.4802 1.0954 1.0942 1.3845 1.3834 1.3818 1.0949 1.0959 1.0959 1.0947 1.096 1.096 1.3971 1.0846 1.396 1.4042 1.0866 1.0872 1.3954 1.3949 1.4954 1.3954 1.0939 1.0934 1.3949 1.3947 1.4914 1.0876 1.3951 1.0871 1.0868 1.0958 1.0951 1.095 1.0953 1.0944 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 18 6 13 16 16 19 2 2 2 7 7 10 6 6 6 8 8 26 7 7 9 2 2 8 6 6 6 28 28 29 6 6 6 31 31 32 8 8 14 3 3 9 12 12 15 13 13 14 3 3 4 18 18 21 1 1 17 1 1 1 5 5 38 21 21 23 17 17 20 18 18 23 20 20 22 17 17 17 43 43 44 20 20 20 46 46 47 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 9 16 19 37 37 7 10 11 10 11 11 8 26 27 26 27 27 9 12 12 8 13 13 28 29 30 29 30 30 31 32 33 32 33 33 14 34 34 9 15 15 15 35 35 14 36 36 4 5 5 21 24 24 17 22 22 5 38 39 38 39 39 23 25 25 20 40 40 23 41 41 22 42 42 43 44 45 44 45 45 46 47 48 47 48 48 100.0957 105.1111 114.9507 123.6748 118.2704 118.0538 108.7867 107.6621 107.5518 111.6013 111.1822 109.9005 100.0508 112.1895 112.7162 109.673 112.6718 109.2951 109.8247 129.2894 120.842 113.7553 124.3013 121.9419 111.4963 111.1094 110.7529 108.4147 108.5469 106.3376 111.5486 110.8585 110.8043 108.5862 108.5707 106.2925 118.2421 121.1972 120.5601 121.502 120.666 117.8317 120.6049 119.7842 119.6101 120.535 120.1718 119.293 123.4764 110.9142 125.6057 120.0356 121.9597 118.0047 121.7431 118.3303 119.9265 110.9728 108.1314 111.3781 106.9163 111.1812 108.0643 120.0059 120.016 119.9781 120.0004 120.4134 119.5861 120.036 121.5495 118.4104 119.9955 120.7128 119.2912 111.8594 110.6573 110.6996 106.9156 106.9217 109.6427 111.0316 110.0698 111.2648 108.7743 106.9802 108.619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 18 9 9 9 6 6 16 16 13 13 19 19 37 37 16 16 16 37 37 37 2 2 2 10 10 10 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 10 10 10 6 6 26 26 27 27 7 7 12 12 7 7 9 9 2 2 8 8 8 8 34 34 3 3 9 9 12 12 35 35 21 21 24 24 18 18 24 24 18 18 18 21 21 21 1 1 17 17 23 23 25 25 21 21 25 25 21 21 21 23 23 23 18 18 41 41 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 22 18 18 19 19 19 6 6 6 9 9 13 13 16 16 16 16 16 16 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 24 24 24 24 24 24 22 22 22 22 21 21 21 21 23 23 23 23 25 25 25 25 25 25 23 23 23 23 17 22 5 38 39 7 10 11 8 13 9 15 4 5 3 4 3 4 1 38 39 1 38 39 8 26 27 8 26 27 8 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 9 12 9 12 9 12 2 13 2 13 14 34 14 34 3 15 3 15 15 35 15 35 14 36 14 36 13 36 13 36 1 22 1 22 20 40 20 40 43 44 45 43 44 45 23 41 23 41 17 40 17 40 22 42 22 42 46 47 48 46 47 48 20 42 20 42 120.0051 -60.0083 -62.6475 -179.6109 61.7965 -14.9743 106.1176 -135.4982 8.4338 -172.0027 89.8179 -90.0132 0.663 179.9957 -179.9965 -0.6811 0.3747 179.6901 121.8809 -120.4134 -2.6746 -58.4896 59.2161 176.9549 15.3468 -100.8552 135.2529 -103.2978 140.5001 16.6083 133.6046 17.4026 -106.4893 178.1404 -60.7971 57.1553 -62.5464 58.5161 176.4685 61.2778 -177.6597 -59.7072 179.972 -58.8846 58.8858 60.9717 -177.8849 -60.1145 -63.0964 58.047 175.8174 -10.3455 172.0881 107.7343 -69.8321 -130.2838 52.1498 1.7837 -177.7914 179.59 0.015 177.7323 -1.9786 0.3989 -179.312 0.2577 -179.9065 179.7869 -0.3774 -0.4469 179.8798 179.2659 -0.4074 -179.8401 0.0359 0.3227 -179.8013 0.087 -179.7901 179.7609 -0.1162 179.9958 0.0094 -0.0339 179.9797 -0.0075 -179.9044 -179.9789 0.1242 179.9701 -60.9326 60.8368 -0.0591 119.0382 -119.1924 -179.9934 -0.7389 -0.0065 179.248 0.0026 179.9004 -179.9542 -0.0565 0.0003 -179.7433 179.9572 0.2136 -33.7073 86.7955 -152.7447 146.3359 -93.1614 27.2985 0.0016 179.7489 -179.2761 0.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 288 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 101169 LenC2= 16744 LenP2D= 50645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.64D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00290 0.00317 0.00355 0.00382 0.00783 0.01045 0.01225 0.01421 0.01597 0.01629 0.01678 0.01809 0.01945 0.01984 0.02055 0.02072 0.02098 0.02101 0.02147 0.02152 0.02159 0.02162 0.02180 0.02213 0.02228 0.02264 0.02270 0.03053 0.03245 0.03621 0.04444 0.05564 0.05577 0.05611 0.05626 0.05654 0.05897 0.06663 0.06952 0.07161 0.07199 0.07228 0.07266 0.07304 0.08167 0.09271 0.09333 0.11056 0.13969 0.14368 0.15513 0.15822 0.15972 0.15981 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16011 0.16022 0.16029 0.16072 0.16114 0.16317 0.17247 0.18568 0.21511 0.22130 0.22303 0.22792 0.23048 0.23487 0.23846 0.24229 0.24693 0.24838 0.24987 0.25025 0.25149 0.25182 0.25460 0.26166 0.26870 0.27568 0.29108 0.29565 0.32321 0.32976 0.33493 0.34121 0.34131 0.34139 0.34149 0.34154 0.34176 0.34203 0.34207 0.34222 0.34249 0.34268 0.34298 0.34323 0.34377 0.34477 0.34594 0.34844 0.35069 0.35141 0.35169 0.35199 0.35279 0.35527 0.38385 0.40809 0.42298 0.42638 0.42959 0.44187 0.45031 0.45240 0.45823 0.46186 0.46491 0.46586 0.47329 0.47859 0.48641 0.48987 0.49988 0.52130 0.57332 0.91000 RFO step: Lambda=-2.06944865D-08. 1 2 0.00089266 0.00000051 0.00000030 0.00000007 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 R50 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 A87 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 3.49584 3.59398 2.90952 2.63619 2.69186 2.69345 2.36475 2.60600 2.73685 1.93000 2.96343 2.90694 2.89231 2.87670 2.09250 2.08698 2.67161 2.65531 2.65904 2.08996 2.08627 2.08453 2.08892 2.08566 2.08552 2.68297 2.07013 2.66415 2.67363 2.06855 2.06829 2.69493 2.67540 2.86795 2.66827 2.08462 2.07841 2.67878 2.67480 2.87088 2.07497 2.66898 2.06793 2.07217 2.08462 2.09188 2.09247 2.08758 2.09338 2.08683 1.82897 1.85690 2.04762 2.13871 2.05111 2.09157 1.82044 1.84826 1.85267 1.95737 1.99446 1.97383 1.80732 1.93466 1.93567 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0.00003 0.00004 -0.00007 -0.00006 -0.00160 -0.00169 -0.00170 -0.00151 -0.00159 -0.00161 0.00003 0.00002 0.00012 0.00011 3.49579 3.59417 2.90962 2.63626 2.69173 2.69329 2.36481 2.60606 2.73678 1.92998 2.96337 2.90695 2.89227 2.87674 2.09251 2.08698 2.67164 2.65530 2.65901 2.08997 2.08625 2.08451 2.08893 2.08565 2.08550 2.68297 2.07013 2.66420 2.67361 2.06856 2.06829 2.69497 2.67538 2.86796 2.66828 2.08463 2.07841 2.67878 2.67481 2.87087 2.07498 2.66896 2.06792 2.07217 2.08459 2.09188 2.09247 2.08758 2.09340 2.08681 1.82899 1.85677 2.04771 2.13859 2.05109 2.09177 1.82032 1.84832 1.85264 1.95730 1.99454 1.97391 1.80726 1.93463 1.93573 1.93612 1.96968 1.88094 1.88307 2.30015 2.09912 1.98887 2.18340 2.11089 1.92646 1.93182 1.92489 1.89796 1.89796 1.88377 1.92286 1.92949 1.93306 1.89045 1.89516 1.89178 2.07591 2.10755 2.09972 2.11802 2.08535 2.07818 2.10436 2.09493 2.08385 2.09761 2.06990 2.11564 2.18641 1.87931 2.21731 2.05940 2.12135 2.10244 2.02561 2.15531 2.10218 2.00697 1.77139 1.92822 1.94162 1.90200 1.90944 2.05446 2.11194 2.11666 2.14099 2.06205 2.08015 2.09426 2.12494 2.06393 2.11505 2.09335 2.07478 1.93704 1.94373 1.94605 1.88831 1.88370 1.86187 1.94725 1.94024 1.94512 1.87106 1.88498 1.87159 3.01343 -0.14216 -1.27711 2.90847 0.88451 -0.33121 1.73690 -2.44364 0.21075 -2.93829 1.10727 -2.09638 0.20130 -2.95796 -3.07316 0.05036 0.00494 3.12846 2.08871 -2.19343 -0.08673 -0.98796 1.01309 3.11979 0.32647 -1.75067 2.44381 -1.66564 2.54041 0.45170 2.34155 0.26441 -1.82430 3.11135 -1.06970 1.01371 -1.19698 0.90516 2.98856 1.08954 -3.09151 -1.00810 3.14114 -1.05312 1.04407 1.14500 -3.04927 -0.95208 -1.12280 0.96612 3.06331 -0.21632 2.97083 1.85979 -1.23624 -2.31065 0.87651 0.00807 -3.12642 3.11032 -0.02416 3.09743 -0.04247 0.00605 -3.13385 -0.02735 -3.10713 3.10630 0.02652 0.00911 3.14089 -3.13417 -0.00239 -3.09212 0.05791 -0.01117 3.13886 -0.00655 3.12638 -3.13840 -0.00547 3.12405 -0.00400 -0.01594 3.13919 -0.00028 3.14069 3.13973 -0.00248 -3.10301 -0.99804 1.07949 0.04022 2.14519 -2.06046 -3.12495 0.02806 0.00206 -3.12811 0.00635 -3.13463 -3.11883 0.02339 -0.00833 3.12970 3.11680 -0.02836 -0.57067 1.51696 -2.67935 2.58793 -1.60763 0.47925 0.00430 -3.13376 3.13487 -0.00319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.003366 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.219864e-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 R50 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 14 14 15 17 17 17 18 19 19 20 20 20 21 22 22 23 24 24 24 25 25 25 18 19 6 9 13 16 16 16 19 37 7 10 11 8 26 27 9 12 13 28 29 30 31 32 33 14 34 15 15 35 36 18 21 24 22 38 39 21 23 25 40 23 41 42 43 44 45 46 47 48 1.8499 1.9019 1.5397 1.395 1.4245 1.4253 1.2514 1.379 1.4483 1.0213 1.5682 1.5383 1.5305 1.5223 1.1073 1.1044 1.4138 1.4051 1.4071 1.106 1.104 1.1031 1.1054 1.1037 1.1036 1.4198 1.0955 1.4098 1.4148 1.0946 1.0945 1.4261 1.4158 1.5177 1.412 1.1031 1.0998 1.4175 1.4154 1.5192 1.098 1.4124 1.0943 1.0965 1.1031 1.107 1.1073 1.1047 1.1078 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 18 6 13 16 16 19 2 2 2 7 7 10 6 6 6 8 8 26 7 7 9 2 2 8 6 6 6 28 28 29 6 6 6 31 31 32 8 8 14 3 3 9 12 12 15 13 13 14 3 3 4 18 18 21 1 1 17 1 1 1 5 5 38 21 21 23 17 17 20 18 18 23 20 20 22 17 17 17 43 43 44 20 20 20 46 46 47 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 9 16 19 37 37 7 10 11 10 11 11 8 26 27 26 27 27 9 12 12 8 13 13 28 29 30 29 30 30 31 32 33 32 33 33 14 34 34 9 15 15 15 35 35 14 36 36 4 5 5 21 24 24 17 22 22 5 38 39 38 39 39 23 25 25 20 40 40 23 41 41 22 42 42 43 44 45 44 45 45 46 47 48 47 48 48 104.7925 106.3923 117.3198 122.5392 117.5201 119.8381 104.3037 105.8976 106.1503 112.1488 114.2742 113.0924 103.5515 110.8478 110.9056 110.9369 112.848 107.7699 107.8957 131.7838 120.2719 113.9556 125.1005 120.9425 110.3792 110.6856 110.2898 108.7451 108.7435 107.9305 110.1686 110.551 110.7592 108.3167 108.5854 108.3884 118.941 120.7536 120.3053 121.3504 119.4829 119.0728 120.5701 120.0309 119.3966 120.1841 118.5991 121.215 125.2738 107.6725 127.0454 117.9944 121.5449 120.4606 116.0576 123.49 120.4476 114.9891 101.5012 110.4769 111.2432 108.9764 109.4026 117.7126 121.0078 121.2728 122.6691 118.1477 119.1832 119.991 121.7554 118.2504 121.1836 119.9406 118.8755 110.9852 111.37 111.5 108.1879 107.9257 106.681 111.5683 111.1697 111.4452 107.2071 107.9983 107.2349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 18 18 18 9 9 9 6 6 16 16 13 13 19 19 37 37 16 16 16 37 37 37 2 2 2 10 10 10 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 10 10 10 6 6 26 26 27 27 7 7 12 12 7 7 9 9 2 2 8 8 8 8 34 34 3 3 9 9 12 12 35 35 21 21 24 24 18 18 24 24 18 18 18 21 21 21 1 1 17 17 23 23 25 25 21 21 25 25 21 21 21 23 23 23 18 18 41 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 22 22 22 18 18 19 19 19 6 6 6 9 9 13 13 16 16 16 16 16 16 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 24 24 24 24 24 24 22 22 22 22 21 21 21 21 23 23 23 23 25 25 25 25 25 25 23 23 23 17 22 5 38 39 7 10 11 8 13 9 15 4 5 3 4 3 4 1 38 39 1 38 39 8 26 27 8 26 27 8 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 9 12 9 12 9 12 2 13 2 13 14 34 14 34 3 15 3 15 15 35 15 35 14 36 14 36 13 36 13 36 1 22 1 22 20 40 20 40 43 44 45 43 44 45 23 41 23 41 17 40 17 40 22 42 22 42 46 47 48 46 47 48 20 42 20 172.6801 -8.1164 -73.2038 166.6124 50.6451 -18.923 99.5774 -139.9553 12.042 -168.3814 63.4703 -120.0861 11.5135 -169.4794 -176.0557 2.9286 0.2492 179.2336 119.6471 -125.6949 -4.9923 -56.5751 58.083 178.7856 18.6504 -100.3695 139.9572 -95.4909 145.4893 25.816 134.1104 15.0905 -104.5828 178.273 -61.2824 58.0873 -68.5678 51.8768 171.2464 62.4336 -177.1218 -57.7521 179.988 -60.3254 59.8331 65.61 -174.7034 -54.5449 -64.323 55.3636 175.5221 -12.3569 170.2459 106.6016 -70.7956 -132.3474 50.2554 0.4591 -179.1369 178.2121 -1.384 177.4792 -2.4245 0.3474 -179.5564 -1.5738 -178.0316 177.975 1.5172 0.5219 179.9596 -179.5738 -0.1362 -177.1616 3.3184 -0.6366 179.8435 -0.3777 179.1295 -179.8189 -0.3117 178.9981 -0.2314 -0.909 179.8616 -0.0175 179.9478 179.8906 -0.144 -177.7877 -57.1852 61.8549 2.3075 122.91 -118.0499 -179.0483 1.6114 0.1217 -179.2186 0.3667 -179.5983 -178.6978 1.3372 -0.4785 179.3164 178.5834 -1.6217 -32.6049 87.0121 -153.4179 148.364 -92.0189 27.551 0.2447 -179.5523 179.6079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.28389999999973 AuxInfo=1/0/N:25,24,10,11,14,12,15,23,22,21,7,19,20,17,8,13,18,9,16,6,5,4,3,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48SOOO1NCCC3C3CCC3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s6;s6;s8;s3s9;s12;s13s14;s3s4s5;;s1s17;s1s5;;s17s20;s18;s20s22;s17;s20;s7;s7;s10;s10;s10;s11;s11;s11;s12;s14;s15;s5;s19;s19;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.091971 0.000000 4.803274 2.862734 0.000000 4.261748 3.673795 2.324218 0.000000 2.701771 4.410297 2.297852 2.320337 0.000000 8.415299 1.456949 4.260584 4.736658 5.772913 0.000000 9.188814 2.442586 4.723966 5.255974 6.580310 1.546652 0.000000 8.208482 2.306811 3.661328 4.301796 5.686814 2.319953 1.480194 0.000000 6.974993 1.369903 2.389224 3.304716 4.378881 2.244985 2.344720 1.384463 0.000000 8.431615 2.414924 4.916306 4.667854 5.968007 1.533952 2.547938 3.275675 3.186661 0.000000 9.279356 2.409599 5.188920 5.986837 6.615230 1.529518 2.537937 3.547375 3.435699 2.507923 0.000000 8.589442 3.599990 4.181277 4.745887 6.266438 3.686744 2.588040 1.383361 2.407110 4.508585 4.873815 0.000000 5.972552 2.433005 1.356515 2.666789 3.531053 3.585288 3.664480 2.418748 1.381800 4.370222 4.699776 2.824769 0.000000 7.789151 4.119098 3.673421 4.307074 5.698585 4.624347 3.812611 2.386346 2.754574 5.408703 5.839337 1.397095 2.431564 0.000000 6.460202 3.670103 2.391750 3.300987 4.376769 4.584834 4.228991 2.766657 2.378911 5.352457 5.768062 2.433398 1.395958 1.404249 0.000000 3.805332 3.461100 1.409485 1.227478 1.380106 4.769522 5.397120 4.417179 3.187032 4.998978 5.817467 4.946099 2.332356 4.429404 3.188665 0.000000 2.786753 7.566395 4.787246 4.681781 3.799850 8.909419 9.250354 7.969176 6.957010 9.209568 9.933175 7.910728 5.650616 6.770627 5.532667 4.260260 0.000000 1.787344 7.146655 4.591834 3.936222 3.126005 8.443707 8.932463 7.760066 6.692057 8.533989 9.501068 7.859759 5.516256 6.869487 5.622658 3.691417 1.395387 0.000000 1.820026 5.516762 3.685177 2.905605 1.448908 6.769436 7.663013 6.839598 5.581305 6.683560 7.630409 7.416190 4.813858 6.851132 5.578837 2.494303 3.848897 2.765421 0.000000 4.577635 8.055235 5.550198 4.879209 5.136059 9.192340 9.220000 7.849466 7.168741 9.367887 10.455092 7.459809 5.915881 6.234029 5.348387 4.995717 2.416025 2.790774 5.199961 0.000000 4.079716 8.009625 5.270334 5.106348 4.768677 9.272370 9.390306 8.012830 7.190458 9.606129 10.401138 7.714756 5.849221 6.456003 5.395088 4.879940 1.394862 2.416860 4.950507 1.394918 0.000000 2.740221 7.197929 4.910619 3.636796 3.662526 8.355908 8.753246 7.591152 6.668724 8.265110 9.560360 7.609376 5.586815 6.660895 5.577536 3.843368 2.415985 1.395386 3.191237 2.415949 2.789713 0.000000 4.048279 7.662653 5.382793 4.169356 4.660197 8.742013 8.901127 7.637063 6.912039 8.704959 10.045854 7.405491 5.787727 6.340867 5.441159 4.520747 2.789826 2.417046 4.458649 1.394689 2.415942 1.395072 0.000000 3.137351 7.946436 5.120402 5.565896 4.150016 9.363485 9.774584 8.530422 7.435201 9.822234 10.210041 8.548340 6.129515 7.425634 6.123259 4.852462 1.495388 2.528301 4.343789 3.768491 2.478029 3.801690 4.284621 0.000000 6.069000 8.869459 6.511121 5.885673 6.453367 9.897253 9.705647 8.292164 7.830742 10.106134 11.219913 7.666439 6.620887 6.388380 5.778748 6.115996 3.782030 4.282220 6.617550 1.491445 2.500331 3.781705 2.499659 4.976305 0.000000 9.927851 3.059588 5.290572 6.153968 7.277057 2.207216 1.095420 2.117224 2.992338 3.416341 2.572427 2.978959 4.239609 4.221219 4.726863 6.150718 9.890186 9.680024 8.449057 9.934774 10.015645 9.596313 9.725666 10.299657 10.381431 0.000000 9.784529 3.293106 5.522880 5.674900 7.257876 2.212789 1.094191 2.153323 3.168603 2.591258 3.198377 2.925083 4.422483 4.237778 4.840670 6.022474 9.856714 9.467983 8.227747 9.614463 9.927331 9.139354 9.215572 10.502092 10.016649 1.785865 0.000000 9.489975 3.382762 5.975612 5.682929 7.056326 2.186907 2.833316 3.879031 4.084580 1.094856 2.780083 5.021871 5.336899 6.083836 6.216193 6.077612 10.264875 9.578817 7.731286 10.319919 10.617838 9.247678 9.638112 10.904128 10.990063 3.557540 2.535449 0.000000 7.979280 2.684710 4.670497 4.004653 5.644189 2.182855 2.796010 3.127122 3.065331 1.095895 3.471413 4.164222 4.065756 4.939672 4.899424 4.568783 8.643813 7.930426 6.275873 8.592715 8.954628 7.519511 7.874975 9.396318 9.277926 3.835834 2.675164 1.777004 0.000000 8.035454 2.650334 4.976452 4.652288 5.654055 2.178384 3.502619 4.108788 3.692760 1.095908 2.756718 5.386156 4.724295 6.141972 5.865403 4.895891 9.131062 8.358008 6.236155 9.503743 9.674976 8.159520 8.764114 9.685292 10.375725 4.290698 3.671771 1.778490 1.754330 0.000000 10.286512 3.378847 6.208363 6.852650 7.638136 2.183520 2.809594 4.106752 4.282228 2.794431 1.094705 5.348673 5.613798 6.469931 6.580723 6.795552 10.943402 10.485613 8.603329 11.350933 11.366711 10.468745 10.910631 11.267326 12.055954 2.697770 3.163798 2.619962 3.808482 3.153161 0.000000 8.951223 2.659646 5.270456 6.005011 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1.901853 5.078455 3.654462 2.920919 1.448277 6.353421 7.410665 6.795432 5.433851 6.237450 6.940235 7.578974 4.884427 7.191704 5.918271 2.479468 4.297543 2.972510 0.000000 4.699050 8.655452 6.450056 5.592652 5.797033 9.768942 10.168974 9.046918 8.155889 9.364286 10.963393 9.035748 7.113017 8.105440 7.088965 5.769637 2.486046 2.851085 5.556226 0.000000 4.111927 9.147979 6.757099 6.126160 5.778924 10.379399 10.888722 9.771481 8.745241 10.070043 11.452895 9.839324 7.642037 8.869906 7.718512 6.074563 1.415761 2.435882 5.400200 1.417548 0.000000 2.880718 6.514652 4.529892 3.388212 3.508839 7.673457 8.306798 7.344979 6.267804 7.295536 8.741285 7.652952 5.375665 6.939846 5.779666 3.552114 2.463388 1.411987 3.190845 2.463425 2.806356 0.000000 4.183570 7.346220 5.362286 4.246104 4.770366 8.407248 8.850878 7.799252 6.902484 7.957453 9.613163 7.894295 5.965795 7.089617 6.079842 4.569591 2.840660 2.445848 4.591099 1.415442 2.424679 1.412364 0.000000 3.055100 9.468010 7.027892 6.731666 5.500162 10.835641 11.565990 10.548813 9.313894 10.690005 11.636770 10.828927 8.234300 9.910004 8.580396 6.332853 1.517654 2.569364 4.889132 3.868032 2.546789 3.862794 4.358171 0.000000 6.217424 9.705183 7.573833 6.714497 7.185237 10.723335 10.972267 9.808906 9.079493 10.262875 12.011657 9.628333 8.045816 8.660091 7.815369 6.999175 3.873793 4.370087 7.020788 1.519204 2.556608 3.859970 2.558125 5.099888 0.000000 9.834412 3.056207 5.404781 5.938361 7.052229 2.218392 1.107301 2.179023 3.034524 3.463153 2.635372 3.098569 4.317801 4.354478 4.844924 6.009179 11.296032 10.022716 8.120810 11.083882 11.747887 9.206201 9.792479 12.309992 11.909186 0.000000 9.783152 3.336896 5.658732 5.538841 7.178958 2.216937 1.104382 2.200585 3.221980 2.628832 3.232889 3.017768 4.496475 4.352780 4.947048 5.972831 11.019100 9.740262 8.084939 10.499606 11.327607 8.736648 9.165005 12.180738 11.198673 1.786676 0.000000 9.076642 3.440373 6.054169 5.082936 6.784053 2.185030 2.899558 3.936849 4.119945 1.105961 2.841695 5.094961 5.365702 6.153916 6.266123 5.778059 10.603336 9.226013 7.270682 10.281824 11.042397 8.271086 8.870094 11.724491 11.114127 3.648923 2.591648 0.000000 7.758203 2.704109 4.680299 3.524943 5.510145 2.187453 2.769831 3.063563 3.001063 1.104006 3.513860 4.100623 3.989563 4.877432 4.830265 4.348768 9.022296 7.686942 6.067925 8.563871 9.372617 6.646417 7.161088 10.218049 9.367949 3.827537 2.683534 1.796310 0.000000 7.429968 2.670368 4.983562 3.784110 5.252350 2.181734 3.530007 4.125545 3.673788 1.103087 2.802525 5.407526 4.692638 6.151286 5.851151 4.432632 9.164791 7.754385 5.592932 9.139448 9.746665 6.941358 7.734401 10.192624 10.137747 4.336059 3.713072 1.795544 1.784789 0.000000 9.805454 3.436300 6.370324 6.263219 7.226938 2.175123 2.903470 4.255535 4.397810 2.851642 1.105407 5.539453 5.758825 6.671930 6.763862 6.462214 11.727925 10.334593 7.920480 11.824748 12.377606 9.633222 10.450607 12.640243 12.819760 2.806903 3.210459 2.687635 3.860234 3.206714 0.000000 8.288632 2.691974 5.386101 5.231667 5.815968 2.178687 3.552597 4.451571 4.006378 2.786590 1.103685 5.848482 5.160138 6.691046 6.403625 5.288622 10.420049 9.017710 6.398132 10.806591 11.205289 8.481299 9.462661 11.217093 11.939124 3.707287 4.161297 3.159950 3.791567 2.574954 1.790775 0.000000 9.043133 2.690837 5.310810 5.821102 6.325934 2.181266 2.825501 3.731411 3.601260 3.514930 1.103611 4.995156 4.807939 5.917700 5.841523 5.678301 11.021807 9.677347 7.226128 11.323696 11.747296 9.124224 10.020769 11.823908 12.394427 2.488553 3.653517 3.861521 4.348042 3.794960 1.793743 1.790127 0.000000 9.998515 4.533640 5.364780 6.019708 7.457157 4.382786 2.986234 2.179137 3.442007 5.060362 5.526619 1.095465 3.941191 2.187558 3.453993 6.183022 10.673586 9.625249 8.642265 9.891081 10.762789 8.617573 8.767162 11.856064 10.377221 3.237901 3.029738 5.406490 4.636654 6.031512 5.841574 6.442839 5.481410 0.000000 8.993727 5.289117 4.618459 5.698395 6.778992 5.819700 4.837087 3.427871 3.899516 6.446053 7.055511 2.183923 3.435076 1.094632 2.172631 5.620911 9.191828 8.378225 8.033959 8.337288 9.145082 7.468843 7.446189 10.331586 8.730938 5.205915 5.161279 7.097223 5.819854 7.186114 7.660350 7.763915 6.923234 2.520374 0.000000 6.644957 4.636696 2.650280 4.134689 4.622051 5.751511 5.407966 3.913698 3.413284 6.325277 6.918173 3.459916 2.159325 2.191956 1.094490 3.699515 6.911470 6.117428 5.895673 6.486562 7.049782 5.432343 5.638803 7.939041 7.179257 5.919611 6.030704 7.257301 5.738109 6.712217 7.790565 7.307458 6.796996 4.367314 2.519415 0.000000 3.113002 4.431424 2.327997 3.226801 1.021314 5.934206 6.735836 5.922969 4.530293 6.325881 6.473093 6.575834 3.740322 6.046506 4.694343 2.060673 5.083935 3.969691 2.147670 6.269662 6.106429 4.168653 5.386475 5.566679 7.659051 7.249630 7.600315 7.421688 6.212574 5.944704 7.557214 6.135937 6.443033 7.669772 6.854128 4.594322 0.000000 2.381297 5.349758 4.305336 3.723867 2.114744 6.565428 7.761482 7.308781 5.928933 6.497039 6.916238 8.216029 5.539323 7.936158 6.684288 3.241944 5.077013 3.854730 1.103131 6.555305 6.284250 4.233607 5.641900 5.423701 8.038158 8.391590 8.478132 7.488039 6.505084 5.737025 7.885204 6.235544 7.176592 9.274212 8.831875 6.732606 2.535781 0.000000 2.508029 4.966918 3.934047 2.479782 2.084012 6.076366 7.163647 6.629065 5.354753 5.707788 6.771395 7.440883 4.950012 7.155209 5.987108 2.552413 4.486571 3.087912 1.099845 5.355153 5.416874 2.920340 4.243040 5.300079 6.747309 7.976623 7.711759 6.690073 5.460676 5.024532 7.671280 6.234873 7.214974 8.459625 8.010519 6.062416 3.010648 1.797961 0.000000 4.950400 10.202247 7.729635 7.211348 6.773611 11.450884 11.926797 10.771521 9.762552 11.160429 12.523937 10.774193 8.614864 9.742544 8.608169 7.117613 2.162579 3.426028 6.389419 2.175552 1.098029 3.904351 3.421983 2.724422 2.757176 12.772314 12.368031 12.132004 10.452082 10.844417 13.457497 12.279434 12.792954 11.680128 9.941949 7.866444 7.021306 7.221437 6.460783 0.000000 3.070542 5.532764 3.870201 2.360553 2.913255 6.636550 7.333576 6.467768 5.380614 6.215306 7.704002 6.902376 4.643576 6.344433 5.222872 2.729019 3.465879 2.194904 2.689906 3.438429 3.900151 1.094302 2.157631 4.760988 4.715135 8.252337 7.752464 7.190521 5.592911 5.847606 8.573934 7.442471 8.137081 7.872034 6.988802 5.071273 3.746872 3.748057 2.196561 4.998167 0.000000 5.046696 7.124670 5.420196 4.126449 5.168772 8.042341 8.374734 7.341987 6.602110 7.502724 9.343998 7.367089 5.769814 6.633270 5.792672 4.678514 3.937064 3.431665 5.122490 2.180642 3.425942 2.166325 1.096545 5.454631 2.773502 9.359748 8.576488 8.346807 6.612993 7.384595 10.109291 9.281070 9.808072 8.161121 6.953252 5.456144 5.860522 6.188201 4.620985 4.338531 2.459861 0.000000 4.156310 10.443772 7.915764 7.669728 6.526282 11.813123 12.477296 11.400678 10.208391 11.663370 12.659110 11.587229 9.072443 10.594144 9.295834 7.293644 2.172398 3.479780 5.974438 4.054620 2.637698 4.635512 4.853279 1.103133 5.032722 13.226646 13.072830 12.693690 11.141665 11.201499 13.662276 12.271098 12.834995 12.590033 10.927449 8.574459 6.560463 6.526532 6.352734 2.347863 5.620847 5.931267 0.000000 2.920355 9.172363 6.632281 6.685496 5.146965 10.606124 11.322469 10.288515 9.018751 10.613174 11.330942 10.575999 7.904475 9.635062 8.264591 6.091572 2.180143 2.880165 4.707471 4.534902 3.298775 4.216504 4.876771 1.106976 5.809039 11.989066 12.018027 11.679671 10.208013 10.134322 12.371508 10.919894 11.421641 11.624377 10.068653 7.600749 5.019793 5.164284 5.327059 3.521730 4.995447 5.950586 1.790145 0.000000 2.974144 9.720119 7.492561 6.990618 5.713700 11.045340 11.901744 10.993137 9.716298 10.822502 11.763065 11.391934 8.742542 10.569777 9.230360 6.650382 2.182009 2.912699 4.851554 4.514753 3.272459 4.240378 4.879519 1.107290 5.767161 12.656979 12.508604 11.831260 10.414492 10.225281 12.746396 11.249677 11.999859 12.432992 11.069553 8.680037 5.846039 5.216569 5.217657 3.477601 5.033704 5.956216 1.787429 1.776279 0.000000 6.695116 10.443975 8.125389 7.522457 7.778258 11.527567 11.725583 10.490969 9.757179 11.162230 12.804196 10.229475 8.632830 9.160816 8.303118 7.671901 4.130192 4.888601 7.669465 2.182253 2.735071 4.608935 3.422190 5.133629 1.104697 12.619868 11.996522 12.041954 10.277292 11.056957 13.646175 12.748144 13.120224 10.974478 9.145034 7.555920 8.135418 8.669866 7.521316 2.535668 5.538370 3.752727 4.854865 5.795331 5.906429 0.000000 6.678092 10.336522 8.376265 7.267895 7.835220 11.281978 11.594277 10.512438 9.793386 10.689843 12.565053 10.390386 8.846971 9.505906 8.693674 7.670569 4.355931 4.868862 7.506038 2.179600 3.071214 4.368747 3.108477 5.515073 1.107771 12.573061 11.757856 11.489847 9.789453 10.512976 13.332803 12.447636 13.022353 11.117531 9.609036 8.129412 8.387249 8.479193 7.125791 3.163092 5.188584 3.242556 5.404390 6.361206 6.019734 1.780884 0.000000 6.726731 9.359288 7.353548 6.509786 7.273292 10.293819 10.411855 9.228200 8.631433 9.833232 11.652408 8.944128 7.636025 7.987726 7.280771 6.880434 4.638854 4.891576 7.272635 2.180415 3.435950 4.111722 2.716362 5.963050 1.104303 11.353911 10.571641 10.642029 8.879034 9.817155 12.416335 11.672336 12.041215 9.620875 7.986725 6.683016 7.774957 8.336952 6.937779 3.763198 4.784996 2.514763 5.982653 6.573787 6.662054 1.787100 1.780886 0.000000 0.3675582 0.0923370 0.0822289 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= 290 290 290 290 290 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 101169 LenC2= 16124 LenP2D= 48422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.13D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 288 289 289 289 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1452.40880931527 -1452.39774601259 0.011063302682 -1452.74263310512 -0.344887092531 -1451.69318962189 1.049443483226 -1452.85900124046 -1.165811618569 -1452.94950118858 -0.090499948116 -1452.95206832089 -0.002567132310 -1452.95225641970 -0.000188098814 -1452.95233151169 -0.000075091987 -1452.95233613515 -0.000004623465 -1452.95264429244 -0.000308157289 -1452.95265281482 -0.000008522377 -1452.95264969595 0.000003118865 -1452.95265337888 -0.000003682924 -1452.95265349775 -0.000000118871 -1452.95265349882 -0.000000001075 -1452.95265349886 -0.000000000034 -1452.95265349888 -0.000000000025 -1452.95265350 18 1.448415585119e+03 -8.061298725579e+03 2.832154785882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 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. 7.02992126e-01 -4.20984705e-01 1.76933225e-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 45 46 47 48 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026171370 0.028264328 0.011127315 -0.010741882 0.014558928 0.007635171 -0.027230694 0.035885730 0.020262414 0.003881635 -0.011004896 -0.034571311 0.013435965 -0.008897881 0.002683476 0.048294522 0.021480106 -0.016267289 -0.000858214 0.003568632 0.000385028 0.002194989 -0.020276155 -0.002093499 -0.009914041 0.001945271 0.004307142 -0.006187224 0.000523228 -0.002802610 -0.003329396 0.004953223 0.005597347 0.001666646 -0.008669737 -0.001288822 0.011184468 -0.032391038 -0.002633180 -0.009411738 -0.008353477 0.003124439 -0.004422416 -0.010814201 0.001698159 -0.015444844 0.018218139 0.012348620 -0.005046795 0.000722003 0.021644889 0.003543036 -0.003853093 -0.011630123 0.024850618 0.000620204 0.000100865 0.000319748 -0.014567467 -0.001883622 -0.000433772 -0.001883594 -0.004451784 -0.000714054 -0.002502646 -0.010937050 0.002737386 0.004963371 -0.008534017 -0.001617290 0.001644649 0.007782244 0.002589299 -0.008292014 -0.001017234 0.007827662 0.000103491 0.003188987 0.004193944 0.000056315 -0.004394764 0.006011193 -0.000978403 -0.001759443 -0.003773306 -0.005059454 -0.003073294 -0.000240338 0.005683323 0.001498310 0.004942976 -0.001475823 -0.003180373 -0.000890791 0.005917648 -0.001969894 0.000557550 -0.003866962 0.005360754 0.004768134 -0.005208201 -0.002165312 -0.002897071 -0.005143886 0.000249748 -0.005867669 0.001968171 0.001062348 0.000733305 0.000712555 0.005645830 -0.006628701 0.009926611 -0.002203100 0.003488310 -0.005644286 -0.001614903 -0.001103790 -0.002151051 0.005031741 0.001709318 0.005411008 -0.002744652 0.001095002 -0.003716334 -0.004799643 -0.001498447 -0.005142784 0.001852201 0.003184006 0.007329444 0.002836734 -0.001446578 0.007781801 0.002652209 -0.001210127 -0.004473677 0.005022827 -0.007018408 -0.005175270 -0.001569419 0.000889247 -0.002695848 -0.005513460 0.048294522 0.010237510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1452.98381186380 -1452.98382730027 -0.000015436476 -1452.98382720938 0.000000090894 -1452.98382739837 -0.000000188993 -1452.98382741226 -0.000000013895 -1452.98382741558 -0.000000003319 -1452.98382741588 -0.000000000296 -1452.98382741591 -0.000000000030 -1452.98382742 8 1.446667348589e+03 -7.908441622589e+03 2.756804977928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.086187 -18.808612 -18.785164 -18.752401 -14.042222 -10.052464 -9.973160 -9.971641 -9.964503 -9.958315 -9.928035 -9.915583 -9.913367 -9.911348 -9.908605 -9.908517 -9.904561 -9.904464 -9.894986 -9.893436 -9.893410 -9.892461 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0.968202 0.976974 0.987479 1.005290 1.010892 1.030581 1.037311 1.044131 1.069571 1.072476 1.080752 1.085003 1.088939 1.094045 1.102441 1.114075 1.119138 1.121728 1.129514 1.149713 1.151755 1.152725 1.183100 1.188427 1.211820 1.231716 1.239373 1.270256 1.271589 1.275873 1.304906 1.326447 1.373708 1.424485 1.443190 1.484267 1.507218 1.727848 1.758626 1.839261 5.140656 5.176084 5.303544 7.490337 22.301496 22.310952 22.365508 22.497160 22.524009 22.552547 22.556480 22.582781 22.595682 22.633145 22.637006 22.639200 22.643945 22.647446 22.675715 22.689814 22.694922 22.720544 22.786629 22.814475 31.480262 41.542720 41.554619 41.591434 191.749141 121.096003 29.115523 29.116156 29.117125 22.045120 15.959594 15.961336 15.958487 15.955652 15.952574 15.955077 15.953603 15.955714 15.955783 15.954796 15.955274 15.956401 15.956318 15.954078 15.955653 15.954245 15.954730 15.955617 15.955870 15.956217 18.392548 17.451923 17.460877 17.472482 2.427137 2.426698 2.755714 2.059310 1.548382 1.578692 1.566900 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2.950652 3.014460 2.750841 2.834527 3.108403 2.649653 2.690145 2.820135 2.738668 2.934767 2.918105 2.949990 3.297677 3.488647 5.212390 5.324917 5.478106 13.841079 13.879527 13.872960 29.789229 57.407050 57.409612 57.396089 57.417028 57.393760 57.413327 57.408287 57.411714 57.409291 57.397543 57.391674 57.394015 57.388481 57.394678 57.395044 57.391163 57.392101 57.394526 57.384642 57.384552 80.073492 105.841518 105.845620 105.839479 495.301531 1.446667348589D+03 PT13206.900S Sun May 7 19:38:34 2017 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 48 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.250474 -0.250200 -0.303651 -0.239504 -0.320689 0.351066 -0.613902 0.273699 0.070265 -0.726957 -0.748272 -0.426842 0.277110 -0.219390 -0.346479 0.286562 0.511805 -0.380490 -0.711439 0.494530 -0.611463 -0.154463 -0.441850 -0.820971 -0.815607 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1.17425 0.81412 0.72103 0.69188 0.90191 0.85588 0.92604 0.16495 0.11782 0.22360 1.17434 0.81395 0.75207 0.38949 0.85917 0.92471 0.82314 -0.06284 -0.10946 0.15951 1.17437 0.81376 0.76966 0.32727 0.92711 0.78469 0.85237 -0.00352 0.08758 0.15663 1.17424 0.81427 0.72721 0.68862 0.91894 0.93818 0.85971 0.19591 0.25639 0.12773 1.17423 0.81428 0.72694 0.70382 0.90470 0.89143 0.92396 0.19554 0.17807 0.22244 1.17437 0.81408 0.74820 0.56733 0.89867 0.91492 0.80430 0.17431 0.11201 0.21533 1.17434 0.81397 0.76306 0.32329 0.80830 0.87492 0.87666 0.02447 -0.10734 0.17456 1.17438 0.81419 0.75170 0.51823 0.87551 0.92986 0.80647 0.00526 0.14366 0.19793 1.17437 0.81407 0.75246 0.55511 0.91152 0.89529 0.81217 0.14935 0.06382 0.23654 1.17453 0.81435 0.80146 0.12943 0.80426 0.81146 0.84413 0.11958 0.11952 0.08286 1.17440 0.81398 0.75676 0.36823 0.87654 0.87757 0.82377 -0.21197 -0.06254 0.08194 1.17443 0.81388 0.73616 0.72003 0.90267 0.81736 0.84866 0.04904 0.06820 0.19924 1.17433 0.81428 0.72034 0.81462 0.77766 0.90520 0.94119 0.09250 0.20561 0.22804 1.17441 0.81407 0.75785 0.37288 0.89183 0.86363 0.81967 -0.16170 -0.05643 0.05066 1.17439 0.81397 0.74994 0.56350 0.90409 0.87695 0.83365 0.26117 0.18069 0.21821 1.17435 0.81402 0.75190 0.53000 0.92996 0.87675 0.81899 0.14793 0.00452 0.11010 1.17439 0.81404 0.74976 0.57008 0.89837 0.88362 0.83151 0.11150 0.19679 0.23516 1.17419 0.81431 0.72227 0.73198 0.90890 0.91889 0.90549 0.22301 0.21771 0.19940 1.17420 0.81433 0.72350 0.72906 0.92457 0.88504 0.91994 0.23867 0.17512 0.22740 0.51030 0.24990 0.51039 0.25355 0.50869 0.28828 0.50831 0.24410 0.50871 0.25501 0.50851 0.28108 0.50897 0.25767 0.50925 0.25865 0.51560 0.24363 0.51551 0.25762 0.51122 0.23741 0.48678 0.17668 0.50949 0.20788 0.50411 0.20328 0.51679 0.25064 0.51282 0.22051 0.51584 0.24623 0.51192 0.26265 0.50620 0.25412 0.50653 0.25411 0.51029 0.26748 0.50730 0.25909 0.51043 0.26503 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 48 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.170701 -0.283625 -0.333515 -0.260545 -0.297145 0.345222 -0.591490 0.275917 0.110065 -0.701207 -0.735417 -0.423534 0.273767 -0.217204 -0.364693 0.298417 0.501335 -0.329673 -0.673758 0.473140 -0.576562 -0.158503 -0.465207 -0.816149 -0.811816 0.239801 0.236064 0.203033 0.247590 0.236283 0.210406 0.233361 0.232104 0.240777 0.226871 0.251365 0.336543 0.282630 0.292611 0.232577 0.266672 0.237934 0.225426 0.239684 0.239362 0.222237 0.233611 0.224536 0.00000 9.81858366e-01 -6.36459455e-02 -2.83766202e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4956 -0.1618 -0.0721 2.5019 -128.2052 -143.4266 -154.5512 4.8106 -8.9067 2.3975 13.8558 -1.3656 -12.4902 4.8106 -8.9067 2.3975 91.5320 -37.7056 -72.9893 19.2489 -44.6478 -51.4247 2.1803 -2.8284 -18.9037 -12.9275 -12581.0704 -2774.5723 -1188.3949 349.2837 -80.2138 153.6591 -127.0858 211.1191 -74.6872 -2728.2421 -2523.4514 -673.0100 2.0180 106.0293 91.5811 0 -1452.9838274 9.426E-9 1.119E-5 10.3014695,-1.0153237,-9.2861458,3.5765469,-6.6219415,1.7824678 C01 [X(C20H23N1O3S1)] 0.9818584 -0.0636459 -0.0283766 @ 0.000000019 0.000029226 0.000014086 0.000011471 0.000023273 0.000013735 -0.000003365 -0.000019024 -0.000008805 -0.000003181 -0.000012443 -0.000019974 -0.000028755 0.000016814 0.000018825 -0.000005219 0.000009775 0.000003787 -0.000016496 0.000000884 -0.000016316 0.000027508 -0.000003019 -0.000006230 -0.000028308 -0.000031644 0.000013638 -0.000005425 -0.000007685 -0.000010102 -0.000007479 -0.000001135 -0.000000400 -0.000006935 0.000010599 -0.000002661 0.000011113 0.000030520 -0.000012674 -0.000006771 0.000010787 -0.000000466 0.000007647 -0.000022932 0.000006686 0.000026043 0.000019732 0.000024583 -0.000006000 0.000013339 0.000012082 -0.000004794 -0.000053500 -0.000018465 0.000006312 -0.000008355 -0.000015814 0.000006442 -0.000004144 -0.000000906 -0.000001762 0.000001758 -0.000012796 0.000005006 0.000001752 0.000004177 0.000001337 -0.000003398 0.000008940 -0.000011824 -0.000012501 0.000001389 0.000007959 -0.000004419 0.000013154 -0.000001453 0.000004736 0.000003570 0.000009009 0.000003388 0.000001305 0.000000056 0.000001583 -0.000002726 0.000004191 0.000003734 0.000002259 0.000001354 -0.000002789 0.000000908 0.000002502 0.000007758 -0.000001685 0.000001837 -0.000000539 -0.000005231 -0.000003837 -0.000001386 -0.000009660 -0.000001269 0.000001355 0.000000960 0.000004306 0.000001165 -0.000000749 0.000000839 0.000005978 -0.000000538 0.000010846 -0.000006328 -0.000005547 -0.000002833 -0.000003342 0.000001236 0.000002615 0.000002656 -0.000001621 -0.000000118 -0.000003265 0.000002005 -0.000009237 0.000003569 0.000000957 -0.000001907 -0.000001837 0.000004141 0.000008729 -0.000001178 -0.000002228 0.000004861 0.000003217 -0.000003088 0.000001404 -0.000000889 0.000004633 0.000004794 -0.000004896 0.000002858 -0.000008315 -0.000001033 0.000006152 -0.000002917 0.000004083 -0.000007383 334.28389999999973 AuxInfo=1/0/N:25,24,10,11,14,12,15,23,22,21,7,19,20,17,8,13,18,9,16,6,5,4,3,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48SOOO1NCCC3C3CCC3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s6;s6;s8;s3s9;s12;s13s14;s3s4s5;;s1s17;s1s5;;s17s20;s18;s20s22;s17;s20;s7;s7;s10;s10;s10;s11;s11;s11;s12;s14;s15;s5;s19;s19;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000039693 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H23NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.28389999999973 0 1 AuxInfo=1/0/N:25,24,10,11,14,12,15,23,22,21,7,19,20,17,8,13,18,9,16,6,5,4,3,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48SOOO1NCCC3C3CCC3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s6;s6;s8;s3s9;s12;s13s14;s3s4s5;;s1s17;s1s5;;s17s20;s18;s20s22;s17;s20;s7;s7;s10;s10;s10;s11;s11;s11;s12;s14;s15;s5;s19;s19;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7682.inp" -scrdir="/scratch/" chk=000039693-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 000039693 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000158 0.000045 0.145711 0.024951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.607015e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2251.9854209563 304 704 304 95 95 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 48 48 48 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 0 334.28389999999973 AuxInfo=1/0/N:25,24,10,11,14,12,15,23,22,21,7,19,20,17,8,13,18,9,16,6,5,4,3,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48SOOO1NCCC3C3CCC3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s6;s6;s8;s3s9;s12;s13s14;s3s4s5;;s1s17;s1s5;;s17s20;s18;s20s22;s17;s20;s7;s7;s10;s10;s10;s11;s11;s11;s12;s14;s15;s5;s19;s19;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.839794 0.000000 4.876728 2.951498 0.000000 4.370652 3.193333 2.378535 0.000000 2.835795 4.096866 2.264207 2.355193 0.000000 8.170368 1.539652 4.430788 4.287604 5.525677 0.000000 9.118003 2.454130 4.830999 5.039063 6.410759 1.568180 0.000000 8.335245 2.355060 3.763625 4.314346 5.654529 2.428020 1.522283 0.000000 6.993304 1.395013 2.468745 3.172485 4.264255 2.351357 2.374592 1.413754 0.000000 8.042067 2.456493 4.972383 4.032698 5.692301 1.538287 2.577685 3.301183 3.191134 0.000000 8.810843 2.454396 5.340617 5.384790 6.184382 1.530545 2.602922 3.678934 3.539780 2.560424 0.000000 8.927644 3.663135 4.269398 5.026271 6.371868 3.815331 2.672502 1.405130 2.444566 4.544979 5.038745 0.000000 6.182655 2.486646 1.424474 2.821567 3.582840 3.714903 3.719861 2.454454 1.407102 4.371276 4.835978 2.845746 0.000000 8.303430 4.194757 3.745349 4.810769 5.929292 4.776389 3.911579 2.433284 2.804937 5.444312 6.018311 1.419765 2.448472 0.000000 6.951901 3.742839 2.448151 3.813099 4.622123 4.737279 4.317206 2.819333 2.428040 5.372255 5.935622 2.461849 1.409808 1.414825 0.000000 3.907236 3.155750 1.425311 1.251371 1.379035 4.544486 5.272623 4.428906 3.096494 4.677685 5.462976 5.112088 2.433987 4.732182 3.514901 0.000000 2.788138 8.526122 6.144819 5.600984 4.815600 9.827788 10.484874 9.445597 8.285177 9.591133 10.762789 9.678671 7.220620 8.780394 7.512917 5.381831 0.000000 1.849920 7.189738 4.995442 4.250405 3.532918 8.467264 9.200534 8.246980 7.048050 8.210411 9.379857 8.608953 6.089465 7.840080 6.561586 4.073167 1.426098 0.000000 1.901854 5.078454 3.654461 2.920919 1.448277 6.353421 7.410664 6.795431 5.433851 6.237449 6.940235 7.578974 4.884427 7.191704 5.918271 2.479467 4.297543 2.972510 0.000000 4.699049 8.655452 6.450055 5.592652 5.797033 9.768943 10.168973 9.046918 8.155889 9.364286 10.963393 9.035749 7.113017 8.105440 7.088966 5.769637 2.486045 2.851084 5.556226 0.000000 4.111926 9.147979 6.757098 6.126160 5.778924 10.379400 10.888722 9.771481 8.745241 10.070043 11.452895 9.839325 7.642037 8.869906 7.718513 6.074562 1.415760 2.435882 5.400200 1.417548 0.000000 2.880719 6.514652 4.529892 3.388212 3.508839 7.673457 8.306797 7.344978 6.267805 7.295536 8.741285 7.652953 5.375665 6.939847 5.779666 3.552114 2.463388 1.411987 3.190846 2.463424 2.806356 0.000000 4.183571 7.346220 5.362286 4.246103 4.770366 8.407248 8.850877 7.799251 6.902484 7.957453 9.613163 7.894295 5.965794 7.089617 6.079842 4.569591 2.840661 2.445849 4.591100 1.415442 2.424680 1.412364 0.000000 3.055100 9.468010 7.027892 6.731665 5.500162 10.835642 11.565990 10.548813 9.313894 10.690005 11.636770 10.828928 8.234300 9.910005 8.580396 6.332853 1.517654 2.569365 4.889133 3.868032 2.546789 3.862795 4.358172 0.000000 6.217425 9.705183 7.573833 6.714497 7.185238 10.723336 10.972267 9.808906 9.079493 10.262876 12.011657 9.628334 8.045817 8.660092 7.815370 6.999176 3.873793 4.370088 7.020788 1.519205 2.556608 3.859970 2.558126 5.099888 0.000000 9.834412 3.056208 5.404782 5.938361 7.052229 2.218391 1.107301 2.179023 3.034524 3.463153 2.635372 3.098569 4.317801 4.354478 4.844923 6.009179 11.296031 10.022716 8.120809 11.083882 11.747887 9.206201 9.792479 12.309992 11.909187 0.000000 9.783152 3.336896 5.658732 5.538841 7.178958 2.216937 1.104382 2.200584 3.221979 2.628833 3.232889 3.017767 4.496476 4.352780 4.947047 5.972831 11.019099 9.740262 8.084938 10.499606 11.327607 8.736648 9.165005 12.180738 11.198673 1.786675 0.000000 9.076643 3.440374 6.054169 5.082937 6.784053 2.185030 2.899558 3.936849 4.119945 1.105961 2.841695 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5.386101 5.231667 5.815968 2.178687 3.552597 4.451571 4.006379 2.786590 1.103686 5.848482 5.160139 6.691047 6.403625 5.288621 10.420049 9.017709 6.398132 10.806590 11.205289 8.481299 9.462661 11.217093 11.939125 3.707287 4.161297 3.159950 3.791567 2.574954 1.790775 0.000000 9.043133 2.690837 5.310810 5.821102 6.325933 2.181266 2.825501 3.731411 3.601260 3.514930 1.103611 4.995155 4.807939 5.917700 5.841522 5.678301 11.021807 9.677347 7.226128 11.323695 11.747295 9.124225 10.020769 11.823908 12.394428 2.488553 3.653517 3.861521 4.348042 3.794961 1.793743 1.790128 0.000000 9.998515 4.533641 5.364781 6.019708 7.457157 4.382786 2.986234 2.179138 3.442007 5.060362 5.526619 1.095465 3.941191 2.187558 3.453993 6.183022 10.673587 9.625249 8.642265 9.891081 10.762790 8.617574 8.767161 11.856064 10.377222 3.237901 3.029738 5.406490 4.636653 6.031512 5.841574 6.442839 5.481409 0.000000 8.993728 5.289118 4.618459 5.698395 6.778992 5.819700 4.837087 3.427872 3.899516 6.446054 7.055511 2.183924 3.435076 1.094632 2.172631 5.620912 9.191829 8.378225 8.033959 8.337289 9.145082 7.468843 7.446189 10.331586 8.730938 5.205915 5.161279 7.097224 5.819854 7.186115 7.660350 7.763915 6.923234 2.520374 0.000000 6.644957 4.636697 2.650281 4.134690 4.622051 5.751511 5.407966 3.913698 3.413284 6.325278 6.918172 3.459916 2.159325 2.191956 1.094490 3.699516 6.911471 6.117429 5.895673 6.486563 7.049783 5.432344 5.638803 7.939041 7.179258 5.919611 6.030703 7.257301 5.738109 6.712218 7.790565 7.307458 6.796996 4.367314 2.519414 0.000000 3.113002 4.431423 2.327996 3.226801 1.021313 5.934206 6.735835 5.922969 4.530293 6.325881 6.473093 6.575835 3.740322 6.046506 4.694343 2.060672 5.083935 3.969691 2.147670 6.269662 6.106429 4.168653 5.386475 5.566679 7.659052 7.249630 7.600315 7.421689 6.212574 5.944704 7.557214 6.135937 6.443033 7.669772 6.854128 4.594322 0.000000 2.381297 5.349757 4.305335 3.723866 2.114743 6.565428 7.761481 7.308780 5.928933 6.497038 6.916238 8.216029 5.539322 7.936158 6.684287 3.241943 5.077013 3.854729 1.103131 6.555304 6.284249 4.233607 5.641900 5.423701 8.038158 8.391590 8.478131 7.488039 6.505084 5.737025 7.885204 6.235544 7.176591 9.274211 8.831874 6.732607 2.535781 0.000000 2.508029 4.966917 3.934046 2.479781 2.084013 6.076366 7.163646 6.629065 5.354754 5.707788 6.771395 7.440883 4.950012 7.155209 5.987108 2.552413 4.486571 3.087912 1.099845 5.355152 5.416873 2.920340 4.243040 5.300079 6.747309 7.976623 7.711759 6.690073 5.460676 5.024531 7.671281 6.234873 7.214974 8.459625 8.010519 6.062416 3.010648 1.797961 0.000000 4.950400 10.202247 7.729634 7.211347 6.773611 11.450884 11.926797 10.771521 9.762552 11.160429 12.523937 10.774193 8.614863 9.742544 8.608169 7.117613 2.162579 3.426029 6.389419 2.175552 1.098029 3.904350 3.421983 2.724422 2.757176 12.772313 12.368031 12.132004 10.452082 10.844417 13.457497 12.279434 12.792953 11.680128 9.941948 7.866444 7.021306 7.221437 6.460783 0.000000 3.070542 5.532764 3.870201 2.360552 2.913255 6.636550 7.333576 6.467768 5.380614 6.215306 7.704002 6.902377 4.643576 6.344433 5.222873 2.729019 3.465879 2.194904 2.689906 3.438429 3.900151 1.094303 2.157631 4.760988 4.715136 8.252337 7.752464 7.190521 5.592911 5.847606 8.573935 7.442471 8.137081 7.872035 6.988802 5.071273 3.746871 3.748056 2.196560 4.998167 0.000000 5.046696 7.124669 5.420195 4.126448 5.168772 8.042341 8.374734 7.341987 6.602110 7.502724 9.343997 7.367089 5.769814 6.633270 5.792672 4.678514 3.937063 3.431664 5.122490 2.180641 3.425942 2.166324 1.096545 5.454630 2.773503 9.359748 8.576488 8.346807 6.612994 7.384595 10.109291 9.281070 9.808072 8.161121 6.953252 5.456144 5.860521 6.188200 4.620984 4.338531 2.459861 0.000000 4.156310 10.443772 7.915764 7.669728 6.526282 11.813123 12.477295 11.400677 10.208391 11.663369 12.659110 11.587230 9.072443 10.594144 9.295835 7.293644 2.172398 3.479780 5.974438 4.054620 2.637698 4.635512 4.853279 1.103133 5.032722 13.226646 13.072830 12.693690 11.141665 11.201499 13.662276 12.271098 12.834995 12.590033 10.927449 8.574460 6.560463 6.526532 6.352734 2.347864 5.620847 5.931266 0.000000 2.920355 9.172362 6.632280 6.685496 5.146966 10.606125 11.322468 10.288514 9.018751 10.613174 11.330942 10.576000 7.904475 9.635062 8.264591 6.091572 2.180143 2.880165 4.707471 4.534901 3.298774 4.216505 4.876771 1.106975 5.809040 11.989066 12.018027 11.679672 10.208014 10.134322 12.371508 10.919894 11.421641 11.624377 10.068653 7.600750 5.019794 5.164284 5.327060 3.521730 4.995446 5.950585 1.790144 0.000000 2.974143 9.720118 7.492561 6.990617 5.713700 11.045340 11.901743 10.993136 9.716299 10.822502 11.763064 11.391934 8.742542 10.569778 9.230360 6.650382 2.182009 2.912699 4.851554 4.514753 3.272458 4.240378 4.879519 1.107290 5.767161 12.656979 12.508603 11.831260 10.414492 10.225281 12.746396 11.249677 11.999859 12.432992 11.069553 8.680038 5.846039 5.216569 5.217657 3.477601 5.033703 5.956216 1.787429 1.776279 0.000000 6.695116 10.443974 8.125389 7.522457 7.778258 11.527567 11.725582 10.490968 9.757178 11.162230 12.804195 10.229475 8.632830 9.160816 8.303118 7.671901 4.130192 4.888601 7.669465 2.182253 2.735071 4.608934 3.422189 5.133629 1.104697 12.619868 11.996521 12.041954 10.277292 11.056957 13.646174 12.748143 13.120224 10.974478 9.145033 7.555920 8.135418 8.669865 7.521315 2.535668 5.538370 3.752726 4.854865 5.795331 5.906429 0.000000 6.678092 10.336522 8.376265 7.267895 7.835220 11.281979 11.594276 10.512438 9.793386 10.689843 12.565053 10.390387 8.846971 9.505907 8.693674 7.670569 4.355931 4.868862 7.506038 2.179601 3.071215 4.368746 3.108477 5.515073 1.107771 12.573060 11.757856 11.489847 9.789454 10.512976 13.332804 12.447636 13.022353 11.117531 9.609036 8.129413 8.387249 8.479193 7.125790 3.163092 5.188584 3.242557 5.404390 6.361205 6.019734 1.780884 0.000000 6.726730 9.359288 7.353548 6.509786 7.273292 10.293819 10.411855 9.228200 8.631433 9.833232 11.652408 8.944129 7.636025 7.987726 7.280771 6.880434 4.638854 4.891576 7.272635 2.180415 3.435951 4.111721 2.716361 5.963050 1.104302 11.353911 10.571641 10.642030 8.879034 9.817155 12.416336 11.672336 12.041215 9.620875 7.986725 6.683017 7.774956 8.336951 6.937778 3.763197 4.784996 2.514764 5.982653 6.573787 6.662053 1.787099 1.780885 0.000000 C20H23NO3S 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 0 334.28389999999973 AuxInfo=1/0/N:25,24,10,11,14,12,15,23,22,21,7,19,20,17,8,13,18,9,16,6,5,4,3,2,1/E:(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48SOOO1NCCC3C3CCC3C3C3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s8;s6;s6;s8;s3s9;s12;s13s14;s3s4s5;;s1s17;s1s5;;s17s20;s18;s20s22;s17;s20;s7;s7;s10;s10;s10;s11;s11;s11;s12;s14;s15;s5;s19;s19;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3675582 0.0923370 0.0822289 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 101169 LenC2= 16124 LenP2D= 48422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.13D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 288 288 289 289 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1452.46131114119 -1452.40913188602 0.052179255170 -1452.76681337102 -0.357681484997 -1452.80267653285 -0.035863161836 -1452.97568224472 -0.173005711863 -1452.98209477215 -0.006412527433 -1452.98349946877 -0.001404696620 -1452.98389516386 -0.000395695095 -1452.98390820357 -0.000013039709 -1452.98382919612 0.000079007455 -1452.98383727198 -0.000008075863 -1452.98383447782 0.000002794161 -1452.98383796596 -0.000003488141 -1452.98383807313 -0.000000107171 -1452.98383807741 -0.000000004276 -1452.98383807750 -0.000000000095 -1452.98383807747 0.000000000031 -1452.98383807758 -0.000000000103 -1452.98383808 18 1.446667236173e+03 -7.908441391114e+03 2.756804895906e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 402653184 MDV= 402462499 LenX= 402462499 LenY= 402369642 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652396 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= 680000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 5.07D+02 8.55D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.40D+02 2.00D+00. 144 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 7.42D-01 5.79D-02. 144 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 3.87D-04 1.19D-03. 93 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 3.80D-08 1.53D-05. 14 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 3.83D-12 1.86D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 2.30D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 686 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.479 -9.133 274.053 28.329 5.247 177.172 491.896 -3.010 520.900 83.980 28.894 325.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7768.800S Sun May 7 20:11:17 2017 -88.08618 -18.80861 -18.78516 -18.75241 -14.04223 -10.05247 -9.97316 -9.97164 -9.96450 -9.95832 -9.92804 -9.91558 -9.91337 -9.91135 -9.90861 -9.90851 -9.90456 -9.90446 -9.89499 -9.89343 -9.89341 -9.89246 -9.88743 -9.88655 -9.88548 -7.68740 -5.71085 -5.70529 -5.69690 -1.01538 -0.96690 -0.93904 -0.86829 -0.77960 -0.77761 -0.74175 -0.72410 -0.70161 -0.69437 -0.68089 -0.66763 -0.63145 -0.62964 -0.62420 -0.61548 -0.58947 -0.56526 -0.54718 -0.54117 -0.53265 -0.51552 -0.50746 -0.49666 -0.45286 -0.44698 -0.43408 -0.43133 -0.42694 -0.42212 -0.41865 -0.41086 -0.39672 -0.39199 -0.38474 -0.37914 -0.37145 -0.36814 -0.36646 -0.36148 -0.36020 -0.35756 -0.35371 -0.35342 -0.34287 -0.33900 -0.33400 -0.32751 -0.32579 -0.31791 -0.31404 -0.31180 -0.30379 -0.30280 -0.29022 -0.28732 -0.27501 -0.27294 -0.26327 -0.24326 -0.23704 -0.22872 -0.21547 -0.21069 -0.18565 -0.17930 -0.03941 -0.02764 -0.02614 -0.02473 -0.01910 0.01334 0.02742 0.03854 0.05963 0.06938 0.07984 0.09421 0.09747 0.10220 0.10429 0.10878 0.11394 0.11722 0.11944 0.12059 0.12247 0.13351 0.13871 0.14517 0.14639 0.14980 0.15459 0.15869 0.16060 0.16596 0.16659 0.16714 0.17197 0.17278 0.17737 0.17989 0.18546 0.18907 0.19074 0.19790 0.20660 0.21630 0.22327 0.22720 0.23105 0.23354 0.24144 0.24577 0.24895 0.25195 0.26168 0.26818 0.26969 0.27136 0.27673 0.27929 0.28800 0.29240 0.29550 0.30240 0.31385 0.31576 0.31837 0.31940 0.32177 0.33156 0.33438 0.34552 0.34815 0.35430 0.36182 0.36772 0.37286 0.37720 0.38366 0.38667 0.39093 0.39354 0.39507 0.40047 0.40342 0.40650 0.40908 0.41442 0.41986 0.42261 0.42531 0.43506 0.44080 0.44131 0.45028 0.45289 0.47224 0.47466 0.48066 0.48873 0.49405 0.50511 0.50899 0.52433 0.53042 0.53676 0.54690 0.55122 0.56200 0.57475 0.58600 0.60100 0.61814 0.61916 0.62450 0.63425 0.63769 0.64587 0.66235 0.66533 0.68628 0.69153 0.69887 0.71242 0.71959 0.74412 0.75187 0.77686 0.78148 0.80311 0.82133 0.83142 0.85597 0.86608 0.87680 0.89424 0.89910 0.90563 0.91158 0.91513 0.92571 0.93762 0.94659 0.96509 0.96821 0.97698 0.98746 1.00531 1.01089 1.03057 1.03733 1.04415 1.06958 1.07249 1.08076 1.08502 1.08895 1.09404 1.10245 1.11409 1.11917 1.12173 1.12953 1.14973 1.15179 1.15273 1.18310 1.18844 1.21184 1.23170 1.23936 1.27025 1.27159 1.27587 1.30493 1.32646 1.37372 1.42449 1.44319 1.48427 1.50723 1.72788 1.75861 1.83927 5.14064 5.17609 5.30353 7.49034 22.30150 22.31095 22.36551 22.49716 22.52401 22.55255 22.55648 22.58278 22.59568 22.63314 22.63701 22.63920 22.64395 22.64744 22.67571 22.68981 22.69492 22.72054 22.78663 22.81447 31.48025 41.54272 41.55461 41.59143 191.74914 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 48 S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.170712 -0.283699 -0.333505 -0.260561 -0.297255 0.345320 -0.591582 0.275815 0.110168 -0.701193 -0.735354 -0.423605 0.273859 -0.217202 -0.364752 0.298457 0.501192 -0.329578 -0.673653 0.473100 -0.576423 -0.158553 -0.465282 -0.816126 -0.811761 0.239823 0.236090 0.203042 0.247572 0.236278 0.210400 0.233350 0.232093 0.240786 0.226879 0.251383 0.336556 0.282620 0.292573 0.232543 0.266704 0.237953 0.225415 0.239689 0.239362 0.222229 0.233604 0.224518 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O N C C C C C C C C C C C C C C C C C C C C 0.170712 -0.283699 -0.333505 -0.260561 0.039301 0.345320 -0.115669 0.275815 0.110168 -0.014301 -0.059512 -0.182818 0.273859 0.009677 -0.113369 0.298457 0.501192 -0.329578 -0.098460 0.473100 -0.343880 0.108151 -0.227329 -0.111660 -0.131410 0.00000 9.83185016e-01 3.65753410e-02 -1.69368110e-02 3.07478875e+02 -9.13257564e+00 2.74053191e+02 2.83291706e+01 5.24705024e+00 1.77171916e+02 -33.0200 -4.0646 -0.0017 -0.0016 -0.0011 3.7311 5.6738 11.6092 16.1235 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.9958 10.8777 16.0451 28.6133 31.5235 51.6399 62.6397 76.0258 90.5772 113.8145 120.4026 129.5558 158.4822 187.2653 193.6140 202.0490 215.7999 223.9142 247.2743 257.1972 275.9275 282.1489 299.0788 305.7274 313.6961 324.4630 356.9955 379.2054 400.7091 433.0116 441.5903 450.2305 484.2133 505.5411 523.7612 538.1248 541.6448 547.1153 577.8689 591.5978 600.0310 617.2526 640.3774 677.8056 693.2318 716.3719 717.2982 721.2763 727.6452 736.3302 776.2053 822.3631 825.4478 844.5394 850.2470 887.7094 892.3146 913.8637 921.5204 938.1675 956.1874 958.9548 964.6828 972.1924 979.7124 996.3594 1007.1732 1018.3078 1027.6740 1044.0852 1049.0579 1050.4709 1098.7444 1103.8172 1130.5184 1156.6971 1163.5116 1177.3647 1186.3409 1198.3044 1222.6317 1234.2862 1239.6712 1247.1734 1256.3959 1270.0428 1293.4749 1295.5525 1309.3265 1363.9362 1383.1359 1396.0102 1396.3269 1398.9416 1400.3773 1401.9776 1443.4920 1449.2879 1453.4506 1461.5657 1462.7746 1463.0134 1464.3946 1464.7920 1470.6634 1472.7814 1474.5695 1483.0434 1484.3346 1490.3966 1580.5212 1605.8351 1612.8886 1620.6371 1685.5289 2969.3326 2972.1174 2985.9910 2987.4509 2992.2538 3036.5833 3043.2360 3052.3578 3052.5780 3082.1732 3083.6287 3084.7180 3089.5185 3097.3053 3102.3145 3111.1579 3121.1537 3127.1971 3135.2457 3152.8678 3153.1297 3172.5480 3563.4431 1.0134 4.8301 4.6733 4.9039 4.0189 3.6514 4.4267 5.4898 7.6753 4.4341 2.7685 1.3254 4.5367 1.4036 2.3223 2.7648 2.8683 3.2814 1.3369 2.9174 2.9969 3.4406 4.5428 2.8649 4.5528 3.2679 8.0190 3.2225 3.5807 2.7814 2.8968 2.9610 3.1995 4.7430 4.6212 3.8597 4.9630 3.2028 5.8467 4.5777 4.6831 1.4464 6.7718 5.1942 8.5910 3.8510 4.8644 3.7869 6.1498 4.2081 1.5410 3.2440 1.3140 3.6743 3.7923 1.2978 1.4628 1.6799 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