Gaussian 09 GINC-KIMIK2022 CBGUSER 000028595 EM64L-G09RevD.01 3-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 321.18600959999975 0 1 AuxInfo=1/0/N:15,13,14,22,23,20,12,19,8,10,17,9,21,18,11,16,7,24,1,2,3,5,6,4/E:(2,3)(19,20,21)/CRV:4.3,5.3,6.3,8.3,13.3,14.3,16.3,22.1/rA:47FFFOO1OCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s4s10;s9s11;s7;s7;s9;s4s5;s6s16;s6;s18;s18;s19;s20;s21s22;s1s2s3s21;s8;s8;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13106.inp" -scrdir="/scratch/" chk=000028595.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028595 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 19 19 19 16 16 16 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 24 11 16 16 17 18 8 10 13 14 9 25 26 12 15 27 11 28 29 12 30 31 32 33 34 35 36 37 38 39 40 41 17 42 43 19 20 21 44 22 45 23 24 23 46 47 1.3661 1.366 1.3649 1.4233 1.3688 1.2235 1.4137 1.374 1.546 1.5492 1.543 1.541 1.5367 1.0981 1.099 1.5351 1.5295 1.0964 1.5319 1.1004 1.0907 1.5273 1.098 1.0976 1.0971 1.0959 1.0959 1.096 1.0958 1.0921 1.0964 1.0951 1.0953 1.0951 1.5061 1.0963 1.0963 1.3884 1.3884 1.3949 1.0869 1.3949 1.0842 1.3949 1.4912 1.3948 1.0862 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 11 17 8 8 8 10 10 13 7 7 7 9 9 25 8 8 8 12 12 15 7 7 7 11 11 28 4 4 4 10 10 12 9 9 9 11 11 31 7 7 7 33 33 34 7 7 7 36 36 37 9 9 9 39 39 40 4 4 5 6 6 6 16 16 42 6 6 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 2 2 3 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 16 18 10 13 14 13 14 14 9 25 26 25 26 26 12 15 27 15 27 27 11 28 29 28 29 29 10 12 30 12 30 30 11 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 5 17 17 16 42 43 42 43 43 19 20 20 21 44 44 22 45 45 23 24 24 23 46 46 22 47 47 2 3 21 3 21 21 115.7809 117.0924 110.1586 108.7219 110.5831 108.4869 111.486 107.2992 113.5669 109.7599 109.0868 109.4666 108.5941 106.0879 110.6559 110.405 109.2329 110.3718 108.8582 107.2335 114.9195 107.3774 108.4483 105.9312 114.9899 104.3372 110.9149 109.1135 107.5767 112.0696 109.254 107.7607 112.4652 109.4892 108.9762 109.0446 109.4688 107.2601 111.3406 111.1647 111.1934 107.6565 107.5292 107.775 111.0302 112.9695 110.77 107.763 107.3846 106.6565 110.7399 111.4027 110.7324 108.0048 107.8031 108.0219 125.7667 109.2688 124.9645 108.8443 110.6673 110.7226 106.8295 106.9911 112.5774 119.5467 119.5228 120.9304 119.5307 120.1256 120.3437 119.5376 124.2825 116.1798 119.9989 120.0021 119.999 119.9969 120.055 119.9482 120.0054 121.0815 118.9131 105.0952 105.5501 113.6336 105.5471 113.6033 112.6329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 16 16 16 11 11 18 18 18 17 17 10 10 10 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 10 10 10 13 13 13 7 7 7 25 25 25 26 26 26 8 8 8 15 15 15 27 27 27 8 8 8 12 12 12 27 27 27 7 7 7 28 28 28 29 29 29 4 4 4 10 10 10 30 30 30 4 4 4 5 5 5 6 6 20 20 6 6 19 19 18 18 44 44 18 18 45 45 19 19 24 24 19 19 19 23 23 23 20 20 46 46 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 11 11 11 16 16 17 17 17 18 18 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 23 23 23 23 10 12 30 5 17 16 42 43 19 20 9 25 26 9 25 26 9 25 26 11 28 29 11 28 29 11 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 12 15 27 12 15 27 12 15 27 11 31 32 11 31 32 11 31 32 39 40 41 39 40 41 39 40 41 4 12 30 4 12 30 4 12 30 9 31 32 9 31 32 9 31 32 6 42 43 6 42 43 21 44 21 44 22 45 22 45 23 24 23 24 23 46 23 46 22 47 22 47 1 2 3 1 2 3 21 47 21 47 58.4591 -177.6137 -60.971 -0.0062 -179.9675 -179.34 -62.2298 63.3214 179.9587 -0.0012 -51.4907 -174.3807 69.7779 -170.2458 66.8642 -48.9772 72.1955 -50.6945 -166.5359 48.7573 -68.7932 179.0017 167.6562 50.1056 -62.0995 -74.4027 168.0467 55.8416 60.4196 -179.5501 -59.4687 -59.381 60.6493 -179.2693 -179.9538 -59.9234 60.1579 -177.4174 -56.2222 63.3622 -54.4997 66.6955 -173.7201 64.1537 -174.6511 -55.0667 55.3907 177.8819 -64.4358 178.4418 -59.067 58.6153 -66.1532 56.338 174.0203 -55.0985 66.2943 -176.6712 -177.6091 -56.2163 60.8183 64.9526 -173.6546 -56.6201 178.4946 -61.2794 58.9633 -58.8478 61.3782 -178.3791 59.5887 179.8147 -59.9426 72.2397 -49.9819 -169.3409 -169.3947 68.3838 -50.9752 -54.7392 -176.9608 63.6802 -70.7758 167.578 50.5159 52.4667 -69.1795 173.7583 172.6987 51.0525 -66.0097 178.9026 59.3746 -61.4121 -1.059 -120.5871 118.6262 -179.9717 0.0119 -0.0123 179.9712 179.9759 -0.1153 0.0166 179.9253 0.0026 179.9694 -179.9809 -0.0141 -0.0111 179.977 -179.9271 0.0609 0.0027 179.9991 -179.9641 0.0323 -179.963 -59.8686 60.0712 0.0038 120.0982 -119.962 0.0016 -179.9949 -179.9865 0.017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 282 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= 92379 LenC2= 14140 LenP2D= 43796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.38D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00222 0.00245 0.00362 0.00495 0.00528 0.00616 0.00682 0.00884 0.01415 0.01659 0.01933 0.02080 0.02140 0.02156 0.02158 0.02165 0.02170 0.02198 0.02202 0.02211 0.02264 0.02426 0.03580 0.03801 0.03880 0.04341 0.04590 0.04691 0.04764 0.04785 0.04856 0.05167 0.05356 0.05393 0.05449 0.05472 0.05537 0.05568 0.05621 0.06068 0.06590 0.06644 0.06902 0.07557 0.08198 0.08399 0.08557 0.08823 0.09023 0.10097 0.10504 0.10655 0.11122 0.13662 0.14103 0.14135 0.14965 0.15537 0.15949 0.15997 0.16000 0.16000 0.16001 0.16002 0.16004 0.16005 0.16011 0.16021 0.16069 0.16086 0.16732 0.17299 0.19770 0.21782 0.22101 0.22701 0.23325 0.23555 0.24365 0.24997 0.25003 0.25014 0.25063 0.25332 0.25491 0.26403 0.26731 0.27543 0.27757 0.28406 0.28491 0.28754 0.29492 0.29792 0.30063 0.32009 0.33489 0.33661 0.33816 0.33893 0.33934 0.33973 0.34013 0.34075 0.34085 0.34098 0.34122 0.34139 0.34143 0.34148 0.34194 0.34218 0.34234 0.34572 0.34814 0.35100 0.35209 0.35242 0.35345 0.35952 0.41907 0.42488 0.42885 0.44025 0.45775 0.46489 0.47159 0.47724 0.49883 0.50708 0.51624 0.51892 0.56158 0.93873 RFO step: Lambda=-2.36676513D-07. 1 2 3 0.00219595 0.00000367 0.00000000 0.00000111 0.00000007 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 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 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.67014 2.68828 2.68894 2.86445 2.63088 2.35194 2.75136 2.64831 2.94674 2.94557 2.93133 2.93632 2.92859 2.09569 2.10152 2.92553 2.91680 2.09522 2.91390 2.09853 2.09066 2.89801 2.09044 2.09804 2.09042 2.09150 2.09153 2.09091 2.09193 2.08394 2.09131 2.09064 2.09312 2.08969 2.88858 2.09777 2.09369 2.67190 2.68078 2.66315 2.06707 2.66980 2.06695 2.67513 2.84056 2.66276 2.06879 2.06493 2.03814 2.04657 1.90528 1.90350 1.93082 1.88950 1.94530 1.88851 1.99474 1.90473 1.89692 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1.88852 1.99466 1.90479 1.89698 1.91556 1.88791 1.85899 1.91506 1.94076 1.89862 1.93518 1.88449 1.88830 2.02323 1.88999 1.92961 1.84802 1.91000 1.85368 1.93376 1.84861 1.84785 1.97718 1.90714 1.94447 1.97563 1.90004 1.93282 1.87531 1.90843 1.86761 1.94199 1.94000 1.93353 1.88286 1.88256 1.88042 1.92825 1.95739 1.92290 1.88242 1.87941 1.89115 1.94426 1.93482 1.94038 1.88056 1.88212 1.87899 2.18782 1.87380 2.22155 1.88757 1.94097 1.94664 1.89406 1.90272 1.89095 2.00312 2.17892 2.10114 2.08125 2.07420 2.12774 2.08191 2.11720 2.08407 2.11583 2.06359 2.10377 2.11306 2.08182 2.08831 2.07318 2.09973 2.11028 1.85484 1.85474 1.97441 1.83714 1.96630 1.96594 1.43309 -2.69932 -0.63272 0.02856 -3.10565 -3.12716 -1.04910 1.06392 -3.13931 0.00207 -0.92215 -3.07417 1.18822 -2.98348 1.14769 -0.87311 1.22453 -0.92749 -2.94829 0.82279 -1.24996 3.00915 2.89292 0.82018 -1.20391 -1.31523 2.89521 0.87113 1.02327 3.12215 -1.07089 -1.04795 1.05093 3.14107 3.12462 -1.05968 1.03046 3.13775 -1.04478 1.06328 -1.02215 1.07851 -3.09662 1.05348 -3.12905 -1.02100 0.99448 -3.14138 -1.06355 3.14068 -0.99518 1.08265 -1.12090 1.02643 3.10425 -0.94030 1.14387 -3.09064 -3.09092 -1.00674 1.04193 1.12650 -3.07251 -1.02384 3.14113 -1.04805 1.04139 -1.00633 1.08768 -3.10607 1.05713 -3.13205 -1.04261 1.25848 -0.81618 -2.99526 -2.92908 1.27944 -0.89963 -0.93786 -3.01253 1.09159 -1.26076 2.92410 0.90298 0.86236 -1.23596 3.02610 3.02113 0.92280 -1.09832 -3.00443 1.17122 -0.88495 0.14474 -1.96280 2.26422 3.14071 -0.00081 -0.00068 3.14099 -3.14139 -0.00085 -0.00002 3.14052 0.00077 -3.13999 -3.14090 0.00152 0.00065 -3.14132 -3.13991 0.00130 -0.00016 3.14150 3.14059 -0.00094 -3.13916 -1.03491 1.04017 0.00325 2.10750 -2.10061 -0.00056 3.14097 3.14141 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000022 0.008384 0.002197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.718755e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 24 11 16 16 17 18 8 10 13 14 9 25 26 12 15 27 11 28 29 12 30 31 32 33 34 35 36 37 38 39 40 41 17 42 43 19 20 21 44 22 45 23 24 23 46 47 1.413 1.4226 1.4229 1.5158 1.3922 1.2446 1.456 1.4014 1.5593 1.5587 1.5512 1.5538 1.5497 1.109 1.1121 1.5481 1.5435 1.1087 1.542 1.1105 1.1063 1.5336 1.1062 1.1102 1.1062 1.1068 1.1068 1.1065 1.107 1.1028 1.1067 1.1063 1.1076 1.1058 1.5286 1.1101 1.1079 1.4139 1.4186 1.4093 1.0938 1.4128 1.0938 1.4156 1.5032 1.4091 1.0948 1.0927 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A88 A89 11 17 8 8 8 10 10 13 7 7 7 9 9 25 8 8 8 12 12 15 7 7 7 11 11 28 4 4 4 10 10 12 9 9 9 11 11 31 7 7 7 33 33 34 7 7 7 36 36 37 9 9 9 39 39 40 4 4 5 6 6 6 16 16 42 6 6 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 1 1 2 2 3 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 16 18 10 13 14 13 14 14 9 25 26 25 26 26 12 15 27 15 27 27 11 28 29 28 29 29 10 12 30 12 30 30 11 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 5 17 17 16 42 43 42 43 43 19 20 20 21 44 44 22 45 45 23 24 24 23 46 46 22 47 47 2 3 21 3 21 21 116.7769 117.2596 109.1643 109.0628 110.6276 108.2606 111.4576 108.2039 114.2901 109.1329 108.6857 109.7548 108.1712 106.511 109.7262 111.1975 108.7808 110.8816 107.9693 108.1925 115.9231 108.2883 110.5545 105.8823 109.4322 106.2169 110.7975 105.9374 105.9001 113.26 109.2573 111.4053 113.1885 108.8711 110.7439 107.4433 109.347 107.0065 111.2668 111.1551 110.7826 107.8815 107.864 107.738 110.4804 112.1546 110.1722 107.8495 107.6801 108.3593 111.4019 110.8552 111.1739 107.7475 107.8398 107.6561 125.3538 107.3527 127.2921 108.1543 111.2089 111.5409 108.5207 109.017 108.3342 114.7693 124.8412 120.3895 119.2421 118.8425 121.9154 119.2843 121.2974 119.4182 121.2305 118.2324 120.5371 121.0691 119.2797 119.6512 118.7845 120.3013 120.9142 106.2719 106.2625 113.127 105.2562 112.663 112.648 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 16 16 16 11 11 18 18 18 17 17 10 10 10 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 8 10 10 10 14 14 14 8 8 8 10 10 10 13 13 13 7 7 7 25 25 25 26 26 26 8 8 8 15 15 15 27 27 27 8 8 8 12 12 12 27 27 27 7 7 7 28 28 28 29 29 29 4 4 4 10 10 10 30 30 30 4 4 4 5 5 5 6 6 20 20 6 6 19 19 18 18 44 44 18 18 45 45 19 19 24 24 19 19 19 23 23 23 20 20 46 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 11 11 11 16 16 17 17 17 18 18 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 23 23 23 10 12 30 5 17 16 42 43 19 20 9 25 26 9 25 26 9 25 26 11 28 29 11 28 29 11 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 12 15 27 12 15 27 12 15 27 11 31 32 11 31 32 11 31 32 39 40 41 39 40 41 39 40 41 4 12 30 4 12 30 4 12 30 9 31 32 9 31 32 9 31 32 6 42 43 6 42 43 21 44 21 44 22 45 22 45 23 24 23 24 23 46 23 46 22 47 22 47 1 2 3 1 2 3 21 47 21 82.2844 -154.501 -36.0767 1.5963 -177.9874 -179.3434 -60.2773 60.7821 -179.7806 0.2205 -52.8119 -176.1155 68.1065 -170.9153 65.7812 -49.9968 70.1873 -53.1162 -168.8942 47.1525 -71.6053 172.415 165.7579 47.0001 -68.9796 -75.3503 165.8919 49.9122 58.6473 178.9065 -61.3394 -60.0225 60.2366 179.9908 179.0457 -60.6951 59.059 179.7622 -59.8827 60.9074 -58.5799 61.7752 -177.4347 60.3457 -179.2992 -58.5091 56.9655 -179.9962 -60.9457 179.9328 -57.0289 62.0216 -64.2375 58.8007 177.8512 -53.9027 65.507 -177.1072 -177.1271 -57.7174 59.6684 64.512 -176.0783 -58.6924 179.9382 -60.0838 59.6277 -57.6893 62.2887 -177.9998 60.5361 -179.4859 -59.7743 72.0717 -46.8079 -171.6254 -167.8587 73.2617 -51.5558 -53.7623 -172.6419 62.5406 -72.1875 167.5857 51.7844 49.4588 -70.768 173.4307 173.1065 52.8797 -62.9216 -172.3285 66.917 -50.8807 8.0983 -112.6562 129.5461 179.9529 -0.0434 -0.0482 179.9555 -179.987 -0.0259 0.0142 179.9753 0.0408 -179.9118 -179.9631 0.0844 0.0286 -179.9885 -179.9333 0.0496 0.001 180.0006 179.9524 -0.048 -179.8147 -59.2502 59.6443 0.2324 120.7969 -120.3086 -0.036 179.9644 179.9811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.18600959999975 AuxInfo=1/0/N:15,13,14,22,23,20,12,19,8,10,17,9,21,18,11,16,7,24,1,2,3,5,6,4/E:(2,3)(19,20,21)/CRV:4.3,5.3,6.3,8.3,13.3,14.3,16.3,22.1/rA:47FFFOO1OCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s4s10;s9s11;s7;s7;s9;s4s5;s6s16;s6;s18;s18;s19;s20;s21s22;s1s2s3s21;s8;s8;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168894 0.000000 2.174635 2.174484 0.000000 9.511834 8.753889 8.746225 0.000000 8.555762 7.440576 7.427410 2.308308 0.000000 6.032465 5.235417 5.217867 3.570211 2.684975 0.000000 11.359896 10.181191 10.712822 3.138904 3.897724 5.670505 0.000000 12.438407 11.424754 11.879546 3.648801 5.040819 6.715100 1.545958 0.000000 12.170848 11.395970 11.631284 3.036522 4.976530 6.422050 2.578938 1.536655 0.000000 11.001722 9.832992 10.095119 2.434955 2.801868 5.073126 1.549223 2.537879 2.967654 0.000000 10.760404 9.858369 9.854290 1.423280 2.718359 4.738108 2.597425 2.969307 2.545741 1.531875 0.000000 11.905084 11.140530 11.127761 2.404525 4.220680 5.970878 3.004825 2.526279 1.535102 2.537171 1.527252 0.000000 12.116730 10.724785 11.435021 4.560819 4.780356 6.658174 1.543022 2.510427 3.902423 2.509382 3.904766 4.343340 0.000000 10.209733 9.088797 9.787017 3.078273 3.819552 4.866204 1.541044 2.537702 3.181816 2.554176 3.244644 3.801105 2.483929 0.000000 13.472081 12.806311 13.003115 4.414121 6.448375 7.823988 3.917708 2.517866 1.529520 4.377869 3.888472 2.516082 5.016987 4.549167 0.000000 8.405236 7.525772 7.513171 1.368842 1.223459 2.375381 3.722282 4.636768 4.303629 2.881543 2.365197 3.674227 4.905112 3.411419 5.740706 0.000000 7.173037 6.537380 6.519159 2.345804 2.424294 1.413713 4.783119 5.611231 5.138628 4.252331 3.671895 4.732102 5.991638 4.037601 6.485706 1.506117 0.000000 4.796562 4.301306 4.283168 4.715562 4.058823 1.374012 6.819113 7.804223 7.447601 6.366362 5.987392 7.109541 7.806407 5.830276 8.782190 3.659979 2.378190 0.000000 3.679281 2.998628 2.982191 5.940125 4.882437 2.386885 7.856924 8.964605 8.719565 7.364028 7.123286 8.344427 8.687249 6.870517 10.095171 4.758778 3.658854 1.388442 0.000000 4.988090 4.987184 4.968925 4.937362 4.906778 2.386581 7.161840 7.932957 7.403048 6.877800 6.327757 7.213484 8.287792 6.064954 8.597948 4.195785 2.702501 1.388426 2.416033 0.000000 2.392335 2.391812 2.377651 7.119665 6.246277 3.658635 9.058821 10.108618 9.810104 8.661248 8.373432 9.514163 9.904347 7.964894 11.128006 6.023946 4.782349 2.404757 1.394933 2.789731 0.000000 4.131293 4.647733 4.631415 6.307312 6.265319 3.658457 8.463060 9.206101 8.660992 8.251823 7.708027 8.539569 9.555932 7.281471 9.790052 5.589870 4.097235 2.404798 2.789852 1.394899 2.416004 0.000000 2.736631 3.467856 3.454245 7.275768 6.835407 4.150723 9.327739 10.216478 9.784034 9.052481 8.628379 9.600250 10.296515 8.145317 10.990760 6.370801 4.956818 2.776711 2.416056 2.415896 1.394904 1.394781 0.000000 1.366113 1.365977 1.364926 8.434379 7.306600 4.886751 10.241605 11.381846 11.169952 9.808856 9.621565 10.838609 10.963346 9.168829 12.525666 7.256672 6.129955 3.771941 2.499954 4.280931 1.491200 3.781608 2.499890 0.000000 12.752258 11.752030 12.359232 4.433805 5.854445 7.266093 2.177990 1.098092 2.166052 3.490320 3.971046 3.475931 2.799437 2.703147 2.744919 5.379485 6.172360 8.248277 9.407985 8.274481 10.475901 9.471116 10.504223 11.755324 0.000000 13.355271 12.278841 12.685593 4.358964 5.580814 7.530240 2.169988 1.098971 2.155458 2.845919 3.375135 2.799375 2.642864 3.473098 2.709751 5.338512 6.461929 8.690517 9.819214 8.894578 11.013180 10.197404 11.183611 12.256260 1.755666 0.000000 11.388710 10.718600 10.997282 2.757949 4.854174 5.850764 2.853691 2.161828 1.096441 3.349497 2.818643 2.155643 4.288299 2.883429 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3.725775 2.997568 3.000705 5.976104 4.922283 2.371387 8.544948 9.461462 8.918384 7.835560 7.253519 8.325366 9.597753 7.725395 10.175996 4.779793 3.704816 1.413906 0.000000 5.062313 5.038035 5.036802 5.134945 5.120808 2.499605 7.590982 8.282429 7.634896 7.258990 6.623004 7.401339 8.789697 6.529776 8.759409 4.389411 2.881679 1.418605 2.457828 0.000000 2.434011 2.435376 2.435452 7.207231 6.313444 3.673457 9.733887 10.621951 10.050593 9.130056 8.550160 9.553454 10.785524 8.792654 11.257409 6.087968 4.873892 2.435563 1.409280 2.819986 0.000000 4.187635 4.706787 4.703890 6.538725 6.471858 3.761113 8.921250 9.602287 8.948081 8.649684 8.032248 8.772998 10.084706 7.778640 10.013564 5.794196 4.293200 2.443180 2.824955 1.412799 2.431138 0.000000 2.778565 3.539052 3.535822 7.464932 6.994203 4.231982 9.917878 10.701639 10.080595 9.507190 8.908430 9.768589 11.021510 8.832560 11.200762 6.531043 5.128004 2.834044 2.461463 2.456869 1.415620 1.409072 0.000000 1.412975 1.422574 1.422925 8.475265 7.302554 4.868819 10.987785 11.941303 11.402309 10.288425 9.739761 10.811741 11.970856 10.103089 12.633539 7.266783 6.191509 3.800739 2.499947 4.322952 1.503158 3.816596 2.534920 0.000000 13.527598 12.673935 12.967427 4.508728 6.411871 7.795823 2.189755 1.108991 2.189373 3.502947 4.001129 3.499047 2.808780 2.735986 2.772935 5.739431 6.425991 8.747058 10.046643 8.672233 11.130840 9.925601 11.092789 12.493119 0.000000 13.900839 12.883129 13.062745 4.401220 5.990291 7.911712 2.186188 1.112075 2.171022 2.830686 3.342301 2.784518 2.672251 3.506794 2.763576 5.593358 6.636482 9.054233 10.261346 9.229759 11.475396 10.577133 11.634515 12.751525 1.779766 0.000000 11.696548 11.079260 11.050720 2.745137 5.049782 6.004077 2.857616 2.176557 1.108745 3.347349 2.835513 2.164508 4.305831 2.864742 2.163404 4.097615 4.562110 6.887831 8.237200 6.753042 9.288053 8.020145 9.209385 10.687903 2.523622 3.084372 0.000000 12.401556 11.085436 11.340449 3.433952 3.968787 6.409204 2.179262 2.855377 3.453935 1.110494 2.132622 2.875557 2.625033 3.505620 4.676510 4.083240 5.462007 7.722068 8.702907 8.281000 10.035444 9.679754 10.489743 11.132082 3.857462 2.695567 4.073883 0.000000 10.847988 9.482737 9.924620 2.709706 2.814303 5.000321 2.205566 3.509204 3.985374 1.106329 2.176403 3.509653 2.840568 2.750115 5.471006 2.927080 4.172338 6.264752 7.208044 6.865363 8.513047 8.231936 8.981751 9.598557 4.355323 3.859552 4.142619 1.772957 0.000000 10.874396 9.745856 9.604294 2.107159 2.456481 4.865628 3.556919 3.952793 3.533048 2.174058 1.106214 2.194037 4.667325 4.282947 4.732222 2.553914 4.013091 6.214656 7.158650 6.874699 8.510585 8.279918 9.021420 9.590367 5.022240 4.121814 3.862650 2.394082 2.519789 0.000000 12.885100 11.954491 11.736121 3.387018 4.808568 6.859996 3.443169 2.804885 2.177423 2.875298 2.145972 1.110237 4.512822 4.549515 2.757496 4.510850 5.702713 8.084646 9.204791 8.432800 10.475188 9.815315 10.765460 11.680231 3.806713 2.595701 3.079938 2.739594 3.877341 2.453419 0.000000 11.659996 10.976076 10.567448 2.587785 4.364740 5.823822 4.046317 3.504149 2.198524 3.511258 2.167835 1.106203 5.452958 4.603238 2.800656 3.745849 4.619971 6.910682 8.086184 7.126990 9.269636 8.459385 9.451403 10.528616 4.355968 3.802872 2.501215 3.867380 4.321425 2.545340 1.781777 0.000000 13.902862 12.570767 13.116416 5.155916 5.989809 8.091514 2.208295 2.777624 4.185210 2.772706 4.140248 4.459630 1.106775 3.497294 5.150564 5.925210 7.049633 9.269520 10.317610 9.627423 11.560263 10.959092 11.867870 12.710464 3.181141 2.448985 4.790187 2.411591 3.232287 4.723181 4.311286 5.564774 0.000000 12.674535 11.274018 12.053683 4.869433 5.387473 7.173159 2.206890 3.511528 4.792778 2.772809 4.284695 5.051016 1.106787 2.772550 6.050867 5.335997 6.271187 8.251749 9.230286 8.619180 10.411905 9.883583 10.723194 11.521276 3.822183 3.708825 5.035003 2.929468 2.644118 4.893859 5.234401 6.083021 1.789463 0.000000 13.670728 12.477310 13.168650 5.378012 6.522710 8.116098 2.201918 2.792388 4.287299 3.498476 4.791162 5.045803 1.106462 2.753139 5.240087 6.191262 6.992622 9.112582 10.243420 9.241870 11.360435 10.479763 11.483509 12.589843 2.613092 3.003454 4.562929 3.671469 3.844388 5.628954 5.216885 6.087991 1.789002 1.787578 0.000000 10.579555 9.451768 10.180660 3.418631 4.304420 5.234543 2.200800 3.526279 4.189930 2.813956 3.693948 4.566786 2.760241 1.106999 5.626289 3.791230 4.224386 6.108765 7.224692 6.250868 8.289685 7.469263 8.413500 9.528916 3.764067 4.354339 3.849383 3.745208 2.537153 4.517797 5.262760 5.317966 3.788102 2.555507 3.101897 0.000000 10.478685 9.658714 10.036480 2.471701 4.243310 4.932934 2.218755 2.832440 2.898202 2.863095 3.035954 3.477626 3.499698 1.102772 4.269825 3.325786 3.602436 5.766128 7.067439 5.691149 8.102826 6.952591 8.069854 9.471199 3.078505 3.881529 2.244841 3.908822 3.096391 4.051294 4.393756 4.028520 4.380864 3.799063 3.776489 1.786037 0.000000 11.789265 10.887745 11.509715 4.136822 5.677621 6.498284 2.196612 2.812285 3.615691 3.531695 4.282071 4.571873 2.740062 1.106675 4.754630 4.947665 5.270966 7.265378 8.513677 7.126684 9.488811 8.284578 9.402797 10.829035 2.530039 3.761684 3.236934 4.340821 3.773281 5.312574 5.247133 5.339808 3.763144 3.099825 2.512408 1.787260 1.791545 0.000000 13.442073 12.985413 12.613525 4.574926 6.733600 7.842278 4.803131 3.523225 2.202857 5.063564 4.247634 2.793839 6.040954 5.270008 1.106320 5.916722 6.472934 8.724175 10.033629 8.579009 11.070237 9.789924 10.976758 12.445450 3.796220 3.781743 2.522433 5.363740 6.057454 4.935780 3.092503 2.592798 6.141518 6.957855 6.261204 6.286263 4.764371 5.521332 0.000000 14.492153 13.793246 13.589831 5.059859 7.014987 8.619569 4.275042 2.812160 2.196937 4.625021 4.234823 2.823020 5.169140 5.182352 1.107633 6.413325 7.266221 9.658293 10.932481 9.667497 12.073491 10.957921 12.101455 13.409495 3.125858 2.562861 3.094814 4.604509 5.721718 4.894388 2.575839 3.187555 5.003351 6.186545 5.374402 6.194992 5.042996 5.386305 1.788254 0.000000 14.112232 13.578953 13.476150 5.136131 7.364428 8.493459 4.277051 2.812608 2.199598 5.061028 4.760607 3.515733 5.249158 4.689909 1.105814 6.524216 7.054092 9.349406 10.710261 9.113483 11.724492 10.306609 11.558328 13.142554 2.575783 3.129101 2.513789 5.369010 6.063205 5.662628 3.785860 3.810142 5.411133 6.261736 5.177368 5.790604 4.442155 4.608886 1.787835 1.786804 0.000000 7.492417 6.754143 7.046809 2.655280 3.136222 2.126390 4.759982 5.578794 5.167601 4.478386 4.071310 4.997305 5.954783 3.780477 6.500104 2.155653 1.110093 2.755315 4.070741 2.848705 5.095877 4.200069 5.166346 6.469950 6.038170 6.503292 4.401964 5.540090 4.126424 4.530466 6.006950 5.040189 6.779012 5.833340 6.462214 3.532962 3.015934 4.536335 6.581475 7.320339 6.891442 0.000000 7.498842 7.050240 6.753712 2.533527 3.222920 2.128822 5.481806 5.934953 5.075594 4.970295 4.001859 4.630938 6.885925 4.826484 6.186530 2.160494 1.107934 2.762943 4.075390 2.862107 5.102206 4.212609 5.175871 6.473975 6.512702 6.775371 4.344591 5.924076 4.871853 4.268952 5.644235 4.282760 7.547606 6.955757 7.469013 4.881943 3.875069 5.626907 5.977921 7.006963 6.729400 1.798216 0.000000 4.114865 2.881226 2.888078 6.081096 4.631655 2.548194 8.622438 9.607478 9.120504 7.752860 7.206637 8.380226 9.604419 7.955498 10.422022 4.769224 4.001167 2.165131 1.093845 3.439756 2.193737 3.918600 3.461492 2.727504 10.279813 10.321293 8.550437 8.523958 7.055736 6.963446 9.169028 8.179103 10.245419 9.178077 10.336663 7.400595 7.384263 8.824791 10.313181 11.093208 11.035083 4.500580 4.502099 0.000000 6.123611 6.102046 6.100300 4.570451 5.041034 2.795769 6.907380 7.478592 6.795600 6.731646 6.084265 6.716917 8.162606 5.798509 7.860675 4.099272 2.587082 2.195654 3.455718 1.093781 3.913639 2.170344 3.439731 5.416679 7.796553 8.466371 5.852322 7.789044 6.466803 6.482377 7.788696 6.452773 9.020308 8.098406 8.543279 5.657802 4.888008 6.323123 7.684512 8.812992 8.147792 2.356772 2.373436 4.349757 0.000000 4.824935 5.619024 5.615133 7.050912 7.278206 4.660063 9.292102 9.871259 9.191156 9.177805 8.564422 9.172841 10.469724 8.065057 10.158433 6.478674 4.950752 3.433153 3.919703 2.169645 3.425548 1.094756 2.170315 4.701625 10.088309 10.891043 8.195553 10.240262 8.838171 8.915599 10.248984 8.841292 11.383440 10.331050 10.766530 7.836297 7.206829 8.447243 9.907973 11.156904 10.350255 4.723141 4.737175 5.013306 2.485461 0.000000 2.409116 3.791613 3.786732 8.527349 8.084715 5.324118 10.939140 11.708373 11.079838 10.574347 9.982513 10.811728 12.028798 9.805341 12.163924 7.618543 6.200820 3.926735 3.448658 3.449618 2.181501 2.182104 1.092715 2.753192 12.057249 12.661259 10.177985 11.566586 10.047533 10.108350 11.820214 10.473720 12.898229 11.721795 12.452379 9.382508 9.042485 10.320814 11.915765 13.089136 12.482176 6.194886 6.204473 4.364297 4.343257 2.512093 0.000000 0.5967270 0.0668564 0.0657656 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= 269 269 269 269 269 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 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= 92379 LenC2= 13846 LenP2D= 42668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.78D-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= 266 266 266 267 267 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1222.89766369492 -1222.93085818293 -0.033194488016 -1223.28485387417 -0.353995691235 -1223.25724685115 0.027607023016 -1223.42223312324 -0.164986272094 -1223.43602715667 -0.013794033428 -1223.43693644497 -0.000909288298 -1223.43726289237 -0.000326447397 -1223.43726958416 -0.000006691794 -1223.43741065030 -0.000141066140 -1223.43741058845 0.000000061851 -1223.43741135716 -0.000000768713 -1223.43741171946 -0.000000362293 -1223.43741179058 -0.000000071124 -1223.43741179477 -0.000000004186 -1223.43741179504 -0.000000000273 -1223.43741179505 -0.000000000008 -1223.43741179509 -0.000000000041 -1223.43741180 18 1.219288974845e+03 -7.054145873673e+03 2.517822409560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.05252909e+00 1.61855602e+00 -5.19510568e-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 9 9 9 8 8 8 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 -0.029643614 0.025435215 -0.016688507 0.008095628 -0.039808334 -0.022307385 -0.006055595 -0.008822900 0.046054190 -0.022577582 0.027359251 -0.013009715 -0.003449952 -0.028132480 0.019058632 -0.006773089 -0.030956336 0.012943035 0.002410707 -0.002163923 -0.004387885 -0.004697541 0.001082648 0.001427544 0.007672703 -0.000501281 -0.000223936 0.018990617 -0.006490707 -0.006497157 0.030422513 -0.020504847 0.014464112 -0.006184057 0.003149473 -0.007565710 -0.000315169 0.000639373 0.002299590 -0.001082644 0.001838907 -0.002065534 -0.001663978 0.002320558 -0.001241752 -0.013995350 0.011477944 -0.006070383 0.012756655 0.003818500 0.000223447 0.013784883 0.005776638 0.000038228 -0.006415503 -0.018978021 0.007531614 -0.005156618 0.025741267 -0.012673949 0.000317254 0.002240757 -0.002281662 -0.002338147 0.002962582 -0.001796049 -0.012368301 0.012260022 -0.008067369 0.018505969 0.014887287 -0.003545949 0.000784743 0.000397267 -0.007089485 0.006126417 -0.002961286 0.004304468 -0.007458695 0.001785422 -0.002664326 0.006461157 -0.001374741 0.003434117 -0.007218779 0.000854148 0.003650650 -0.002736202 -0.004165528 0.007329251 0.004176993 -0.003705953 0.003519273 -0.002025114 0.005045809 0.004513305 0.005486430 -0.001931221 0.004287552 -0.005074568 -0.004896120 0.000287227 0.001571982 0.000754968 -0.006557745 -0.005177956 -0.004966857 0.001180277 -0.002276470 0.007213249 0.002552780 0.002846679 -0.001445546 -0.006257054 -0.000207345 0.007139878 0.002876870 0.006061495 -0.002816265 0.003406058 0.002670510 0.001361014 -0.006465827 0.001559615 0.008797022 -0.006798147 0.000570168 0.010824162 -0.002050834 0.002641218 -0.004533783 0.002586666 0.006618201 -0.000682164 0.001563652 -0.000138994 0.004964371 -0.002298354 -0.005501274 -0.000289439 -0.000927827 0.046054190 0.010846775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1223.46579180098 -1223.46609289230 -0.000301091323 -1223.46609430729 -0.000001414988 -1223.46619288233 -0.000098575037 -1223.46618943311 0.000003449222 -1223.46619396769 -0.000004534587 -1223.46619395670 0.000000010993 -1223.46619410268 -0.000000145982 -1223.46619410473 -0.000000002043 -1223.46619410496 -0.000000000231 -1223.46619410499 -0.000000000033 -1223.46619410 11 1.217637363571e+03 -6.945400501782e+03 2.464609666102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.304803 -24.297084 -24.296992 -18.816215 -18.814279 -18.774269 -10.150332 -10.043816 -9.991915 -9.988512 -9.968095 -9.952217 -9.934630 -9.934225 -9.932712 -9.930376 -9.918270 -9.906351 -9.904584 -9.902690 -9.893458 -9.887983 -9.885650 -9.883717 -1.184273 -1.110555 -1.102916 -1.020256 -0.995778 -0.943232 -0.810727 -0.775386 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135.432140 1.217637363571D+03 PT6864S Wed May 3 21:17:14 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 F F F O O O 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 -0.151665 -0.147004 -0.146387 -0.250359 -0.178635 -0.217670 0.375963 -0.487656 -0.042488 -0.550772 -0.030820 -0.486771 -0.762908 -0.769831 -0.755166 0.231944 -0.452595 0.426302 -0.486353 -0.351694 0.307869 -0.238676 -0.404448 0.257779 0.202899 0.199713 0.237571 0.204723 0.294403 0.236137 0.203595 0.220572 0.213488 0.219451 0.215810 0.219748 0.225097 0.216435 0.216426 0.210084 0.220859 0.241609 0.240596 0.288649 0.274311 0.240373 0.269493 0.00000 -18.77427 -10.15033 -10.04382 -9.99192 -9.98851 -9.96810 -9.95222 -9.93463 -9.93423 -9.93271 -9.93038 -9.91827 -9.90635 -9.90458 -9.90269 -9.89346 -9.88798 -9.88565 -9.88372 -1.18427 -1.11056 -1.10292 -1.02026 -0.99578 -0.94323 -0.81073 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0.50284 0.32148 0.49741 1.13104 0.86124 1.03075 0.91490 1.41146 1.40088 1.09368 0.50207 0.49573 0.32426 1.13240 0.85927 0.94645 0.91817 0.98056 1.20786 1.22597 0.16998 0.41411 0.43640 1.13255 0.85912 0.98052 0.85406 1.30541 1.03534 1.03053 0.42992 0.26666 0.30211 1.13233 0.85932 0.94692 0.90765 0.95079 1.24303 1.23756 0.14248 0.41225 0.40914 1.17439 0.81403 0.72440 0.48640 0.85299 0.85883 0.84658 -0.04204 -0.05513 -0.02656 1.17432 0.81412 0.72096 0.66503 0.87667 0.86566 0.90836 0.15022 0.07753 0.21659 1.17432 0.81414 0.72278 0.54592 0.88729 0.86586 0.86249 0.07495 0.02421 0.05613 1.17429 0.81411 0.72170 0.66221 0.91743 0.87420 0.87436 0.22185 0.14039 0.09323 1.17451 0.81393 0.74419 0.62180 0.72591 0.88303 0.91327 -0.00021 0.04008 0.11128 1.17428 0.81414 0.72278 0.65862 0.89324 0.88777 0.88792 0.13415 0.15435 0.13873 1.17428 0.81423 0.72448 0.71903 0.90399 0.88245 0.91288 0.21406 0.17175 0.23209 1.17426 0.81425 0.72337 0.71200 0.89229 0.92054 0.89046 0.19055 0.23750 0.19382 1.17426 0.81429 0.72351 0.71511 0.89036 0.89460 0.91793 0.18561 0.19228 0.23903 1.17461 0.81391 0.80287 0.23853 0.84005 0.81190 0.79228 0.06969 0.10177 0.12389 1.17432 0.81409 0.74172 0.66772 0.73936 0.94041 0.93808 0.05729 0.16854 0.16961 1.17445 0.81402 0.77827 0.28566 0.82021 0.85691 0.85761 -0.11120 0.07186 0.06383 1.17431 0.81399 0.74814 0.59178 0.89925 0.86370 0.87035 0.06595 0.21871 0.21854 1.17433 0.81415 0.74961 0.53428 0.94355 0.84330 0.84691 0.09771 0.17089 0.15950 1.17430 0.81408 0.75751 0.38650 0.87899 0.87238 0.87678 -0.11979 0.02713 0.00938 1.17441 0.81410 0.75456 0.53797 0.90906 0.84454 0.85174 -0.05441 0.18754 0.18398 1.17436 0.81409 0.75024 0.57067 0.95040 0.83260 0.83818 0.15216 0.15686 0.15248 1.17490 0.81369 0.81621 0.35988 0.84473 0.71754 0.71695 0.10819 0.09209 0.09287 0.51410 0.28562 0.51287 0.29814 0.51685 0.25388 0.51071 0.28237 0.51211 0.24208 0.51375 0.24482 0.50993 0.29687 0.51236 0.26562 0.51158 0.27824 0.51054 0.27417 0.51061 0.27610 0.51100 0.28121 0.51227 0.25498 0.51129 0.28040 0.51092 0.27341 0.51019 0.28333 0.51089 0.27091 0.50669 0.25108 0.50715 0.24747 0.50657 0.20439 0.51588 0.22767 0.51475 0.24974 0.51132 0.22077 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 F F F O O O 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 -0.166440 -0.165779 -0.166016 -0.291169 -0.196226 -0.241469 0.366124 -0.469457 -0.028095 -0.493771 -0.027781 -0.465992 -0.749234 -0.749062 -0.746983 0.230500 -0.411136 0.388370 -0.464741 -0.334225 0.322743 -0.203495 -0.392022 0.262957 0.200279 0.188987 0.229271 0.206917 0.245809 0.241429 0.193207 0.222017 0.210178 0.215290 0.213290 0.207793 0.232746 0.208309 0.215671 0.206479 0.218201 0.242233 0.245379 0.289046 0.256451 0.235510 0.267909 0.00000 2.42551178e+00 1.26040513e+00 -1.26111978e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1650 3.2036 -3.2054 7.6515 -157.7582 -141.7183 -143.5680 -8.9374 11.8987 -0.9253 -10.0767 5.9632 4.1135 -8.9374 11.8987 -0.9253 198.2551 -13.8278 -22.7839 -33.2409 19.5585 -42.5450 -15.7040 5.2250 -17.5317 15.7856 -18650.6713 -1448.3095 -1166.7115 80.6720 829.5358 343.7098 0.8861 424.1853 6.5397 -3132.5246 -3049.5217 -420.7489 -93.0209 175.4339 109.9228 0 -1223.4661941 8.653E-9 5.054E-5 -7.4917986,4.4335189,3.0582797,-6.6447688,8.8463566,-0.6879115 C01 [X(C18H23F3O3)] 2.4255118 1.2604051 -1.2611198 @ 0.000091658 -0.000034146 0.000036662 0.000007862 0.000048397 -0.000012349 0.000024864 -0.000022838 -0.000090597 -0.000288288 0.000108338 -0.000049120 -0.000006540 -0.000027583 0.000017440 -0.000028101 0.000053577 0.000022841 0.000029782 0.000044079 -0.000017157 -0.000020854 -0.000036206 -0.000008189 -0.000007509 0.000007109 0.000017498 -0.000055271 0.000043669 0.000029889 0.000275228 -0.000217052 0.000046358 -0.000034182 0.000002835 -0.000017002 -0.000001442 0.000002562 -0.000013206 0.000004405 -0.000006319 0.000010690 0.000014876 -0.000010525 0.000007552 0.000149013 0.000006597 -0.000017095 -0.000048929 -0.000009764 -0.000067231 0.000040841 -0.000059668 0.000007627 -0.000005396 0.000016185 -0.000014559 0.000009056 -0.000008362 0.000000879 0.000076923 0.000033043 -0.000030319 0.000001432 0.000012202 -0.000001578 -0.000024457 -0.000016389 0.000016314 -0.000194698 -0.000038818 0.000081907 -0.000000431 0.000007999 -0.000001557 0.000010252 0.000000714 0.000008834 -0.000007020 0.000002543 -0.000005914 0.000005228 -0.000010973 0.000002280 -0.000001052 -0.000006993 -0.000008659 -0.000026072 0.000015453 0.000007574 0.000004472 -0.000003579 0.000005878 -0.000008007 -0.000001695 0.000008981 0.000007806 -0.000001903 -0.000003503 -0.000004024 0.000001800 -0.000008739 0.000004004 0.000007990 -0.000010798 -0.000001361 0.000001020 -0.000003884 0.000003234 0.000024667 0.000003122 0.000001162 0.000014836 -0.000010561 -0.000007084 0.000002322 0.000018098 0.000002193 -0.000005365 0.000008127 -0.000002766 0.000009488 0.000006455 0.000002692 0.000017206 -0.000000894 0.000007352 -0.000000010 0.000020153 -0.000004059 -0.000008320 0.000003755 0.000001643 0.000025431 0.000009640 0.000001284 0.000007528 0.000001885 0.000000284 0.000008918 -0.000007527 321.18600959999975 AuxInfo=1/0/N:15,13,14,22,23,20,12,19,8,10,17,9,21,18,11,16,7,24,1,2,3,5,6,4/E:(2,3)(19,20,21)/CRV:4.3,5.3,6.3,8.3,13.3,14.3,16.3,22.1/rA:47FFFOO1OCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s4s10;s9s11;s7;s7;s9;s4s5;s6s16;s6;s18;s18;s19;s20;s21s22;s1s2s3s21;s8;s8;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000028595 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H23F3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.18600959999975 0 1 AuxInfo=1/0/N:15,13,14,22,23,20,12,19,8,10,17,9,21,18,11,16,7,24,1,2,3,5,6,4/E:(2,3)(19,20,21)/CRV:4.3,5.3,6.3,8.3,13.3,14.3,16.3,22.1/rA:47FFFOO1OCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s4s10;s9s11;s7;s7;s9;s4s5;s6s16;s6;s18;s18;s19;s20;s21s22;s1s2s3s21;s8;s8;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28044.inp" -scrdir="/scratch/" chk=000028595-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000028595 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 19 19 19 16 16 16 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000665 0.000103 0.086218 0.024983 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.247603e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2039.6872252956 286 668 286 91 91 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 0 321.18600959999975 AuxInfo=1/0/N:15,13,14,22,23,20,12,19,8,10,17,9,21,18,11,16,7,24,1,2,3,5,6,4/E:(2,3)(19,20,21)/CRV:4.3,5.3,6.3,8.3,13.3,14.3,16.3,22.1/rA:47FFFOO1OCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s4s10;s9s11;s7;s7;s9;s4s5;s6s16;s6;s18;s18;s19;s20;s21s22;s1s2s3s21;s8;s8;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268621 0.000000 2.268762 2.261354 0.000000 9.637808 8.758255 8.715961 0.000000 8.623425 7.340375 7.395684 2.343591 0.000000 6.077094 5.182746 5.185172 3.615450 2.769350 0.000000 12.122259 11.012567 11.430698 3.221291 4.579086 6.278164 0.000000 13.042553 12.109911 12.323899 3.703431 5.512333 7.144305 1.559350 0.000000 12.477827 11.737279 11.688638 3.070973 5.200803 6.605515 2.611787 1.549743 0.000000 11.517257 10.289243 10.575799 2.516969 3.345196 5.523745 1.558730 2.541071 2.997525 0.000000 10.963663 9.924905 9.895110 1.515802 2.815817 4.888197 2.628454 2.974567 2.572580 1.541970 0.000000 11.975213 11.133275 10.936616 2.434350 4.218620 5.980089 3.041351 2.533371 1.548124 2.568490 1.533561 0.000000 13.115180 11.841915 12.465555 4.654570 5.595594 7.421043 1.551192 2.533333 3.942535 2.520135 3.930102 4.383571 0.000000 11.140379 10.154245 10.698310 3.141699 4.585221 5.607277 1.553833 2.559914 3.201322 2.572166 3.293489 3.830229 2.515263 0.000000 13.664165 13.064968 12.873302 4.447436 6.595196 7.909251 3.967414 2.552241 1.543502 4.430559 3.927998 2.546080 5.077709 4.575655 0.000000 8.494000 7.473410 7.479646 1.392199 1.244594 2.417270 4.152281 4.937974 4.452576 3.221882 2.477363 3.688161 5.393089 3.905214 5.834501 0.000000 7.307841 6.555886 6.555476 2.354603 2.488142 1.455958 5.081752 5.812445 5.216165 4.489561 3.783160 4.737792 6.355653 4.392280 6.509335 1.528571 0.000000 4.869413 4.324570 4.325728 4.782581 4.168995 1.401426 7.375208 8.205778 7.622492 6.783543 6.159844 7.141877 8.516240 6.502382 8.858043 3.729134 2.439862 0.000000 3.725775 2.997568 3.000705 5.976105 4.922284 2.371387 8.544947 9.461462 8.918384 7.835560 7.253519 8.325367 9.597753 7.725395 10.175996 4.779794 3.704817 1.413906 0.000000 5.062313 5.038035 5.036802 5.134946 5.120808 2.499604 7.590982 8.282429 7.634896 7.258989 6.623004 7.401339 8.789698 6.529777 8.759409 4.389412 2.881679 1.418605 2.457827 0.000000 2.434012 2.435376 2.435453 7.207231 6.313444 3.673456 9.733886 10.621951 10.050592 9.130055 8.550160 9.553454 10.785524 8.792654 11.257408 6.087968 4.873892 2.435563 1.409279 2.819986 0.000000 4.187635 4.706787 4.703890 6.538725 6.471858 3.761112 8.921249 9.602287 8.948080 8.649684 8.032248 8.772998 10.084706 7.778640 10.013564 5.794195 4.293200 2.443180 2.824955 1.412798 2.431138 0.000000 2.778565 3.539052 3.535822 7.464933 6.994204 4.231982 9.917878 10.701640 10.080595 9.507190 8.908430 9.768590 11.021511 8.832561 11.200762 6.531043 5.128005 2.834045 2.461462 2.456869 1.415620 1.409072 0.000000 1.412975 1.422575 1.422925 8.475266 7.302555 4.868819 10.987785 11.941304 11.402309 10.288425 9.739761 10.811741 11.970857 10.103090 12.633539 7.266784 6.191510 3.800740 2.499947 4.322952 1.503158 3.816596 2.534920 0.000000 13.527599 12.673935 12.967428 4.508728 6.411871 7.795824 2.189755 1.108991 2.189373 3.502948 4.001129 3.499047 2.808780 2.735986 2.772935 5.739431 6.425991 8.747058 10.046643 8.672234 11.130840 9.925600 11.092790 12.493120 0.000000 13.900839 12.883129 13.062746 4.401220 5.990291 7.911712 2.186189 1.112075 2.171023 2.830687 3.342301 2.784518 2.672251 3.506794 2.763576 5.593358 6.636482 9.054233 10.261347 9.229759 11.475396 10.577132 11.634516 12.751525 1.779765 0.000000 11.696549 11.079260 11.050721 2.745138 5.049782 6.004078 2.857615 2.176558 1.108744 3.347349 2.835513 2.164507 4.305832 2.864741 2.163403 4.097615 4.562110 6.887832 8.237200 6.753043 9.288053 8.020145 9.209386 10.687903 2.523622 3.084372 0.000000 12.401557 11.085436 11.340450 3.433952 3.968787 6.409205 2.179263 2.855377 3.453935 1.110495 2.132622 2.875558 2.625034 3.505620 4.676510 4.083240 5.462007 7.722068 8.702908 8.281000 10.035444 9.679754 10.489744 11.132083 3.857462 2.695567 4.073883 0.000000 10.847989 9.482737 9.924621 2.709706 2.814303 5.000322 2.205565 3.509204 3.985374 1.106328 2.176403 3.509653 2.840568 2.750115 5.471006 2.927080 4.172339 6.264752 7.208045 6.865364 8.513047 8.231936 8.981752 9.598558 4.355323 3.859552 4.142619 1.772957 0.000000 10.874396 9.745856 9.604294 2.107158 2.456481 4.865628 3.556919 3.952792 3.533048 2.174058 1.106214 2.194038 4.667325 4.282946 4.732221 2.553913 4.013090 6.214655 7.158650 6.874699 8.510585 8.279917 9.021420 9.590367 5.022240 4.121814 3.862650 2.394083 2.519789 0.000000 12.885101 11.954491 11.736122 3.387018 4.808568 6.859997 3.443169 2.804885 2.177423 2.875298 2.145972 1.110238 4.512822 4.549515 2.757496 4.510849 5.702713 8.084646 9.204792 8.432800 10.475188 9.815315 10.765460 11.680231 3.806713 2.595701 3.079938 2.739593 3.877341 2.453419 0.000000 11.659996 10.976076 10.567449 2.587785 4.364741 5.823823 4.046317 3.504149 2.198524 3.511259 2.167835 1.106203 5.452959 4.603238 2.800655 3.745849 4.619971 6.910682 8.086185 7.126990 9.269636 8.459385 9.451404 10.528617 4.355968 3.802872 2.501215 3.867380 4.321425 2.545340 1.781777 0.000000 13.902863 12.570767 13.116417 5.155916 5.989809 8.091514 2.208295 2.777623 4.185210 2.772707 4.140249 4.459630 1.106775 3.497294 5.150563 5.925210 7.049633 9.269520 10.317611 9.627423 11.560263 10.959092 11.867871 12.710465 3.181141 2.448985 4.790187 2.411592 3.232287 4.723181 4.311286 5.564774 0.000000 12.674535 11.274018 12.053683 4.869433 5.387473 7.173159 2.206890 3.511528 4.792778 2.772808 4.284695 5.051016 1.106787 2.772549 6.050867 5.335996 6.271186 8.251748 9.230286 8.619180 10.411904 9.883582 10.723194 11.521276 3.822183 3.708824 5.035003 2.929468 2.644117 4.893859 5.234401 6.083020 1.789463 0.000000 13.670728 12.477310 13.168651 5.378012 6.522710 8.116098 2.201919 2.792387 4.287299 3.498477 4.791162 5.045803 1.106462 2.753139 5.240087 6.191261 6.992622 9.112582 10.243420 9.241870 11.360435 10.479763 11.483510 12.589843 2.613092 3.003453 4.562929 3.671470 3.844388 5.628954 5.216885 6.087991 1.789002 1.787579 0.000000 10.579556 9.451768 10.180661 3.418631 4.304420 5.234543 2.200799 3.526279 4.189930 2.813955 3.693948 4.566786 2.760241 1.107000 5.626289 3.791230 4.224386 6.108765 7.224693 6.250869 8.289685 7.469263 8.413501 9.528916 3.764068 4.354338 3.849383 3.745208 2.537153 4.517797 5.262759 5.317967 3.788102 2.555506 3.101897 0.000000 10.478685 9.658713 10.036481 2.471701 4.243310 4.932933 2.218754 2.832440 2.898201 2.863095 3.035954 3.477626 3.499698 1.102772 4.269825 3.325786 3.602435 5.766127 7.067439 5.691149 8.102826 6.952590 8.069854 9.471199 3.078506 3.881529 2.244842 3.908823 3.096391 4.051294 4.393757 4.028520 4.380864 3.799063 3.776490 1.786038 0.000000 11.789265 10.887745 11.509715 4.136821 5.677621 6.498284 2.196611 2.812284 3.615690 3.531695 4.282071 4.571872 2.740062 1.106674 4.754630 4.947664 5.270965 7.265377 8.513677 7.126684 9.488810 8.284577 9.402798 10.829035 2.530039 3.761684 3.236934 4.340821 3.773280 5.312573 5.247133 5.339808 3.763143 3.099824 2.512408 1.787260 1.791545 0.000000 13.442073 12.985412 12.613525 4.574925 6.733600 7.842277 4.803131 3.523225 2.202857 5.063564 4.247633 2.793838 6.040954 5.270007 1.106320 5.916721 6.472933 8.724175 10.033629 8.579008 11.070237 9.789923 10.976758 12.445450 3.796220 3.781743 2.522432 5.363739 6.057454 4.935780 3.092503 2.592798 6.141518 6.957854 6.261204 6.286263 4.764371 5.521331 0.000000 14.492154 13.793245 13.589831 5.059858 7.014987 8.619569 4.275042 2.812160 2.196938 4.625021 4.234822 2.823019 5.169140 5.182351 1.107633 6.413324 7.266221 9.658293 10.932481 9.667497 12.073490 10.957921 12.101456 13.409495 3.125858 2.562861 3.094814 4.604508 5.721718 4.894387 2.575839 3.187554 5.003350 6.186545 5.374402 6.194992 5.042996 5.386305 1.788255 0.000000 14.112232 13.578953 13.476151 5.136131 7.364428 8.493459 4.277051 2.812608 2.199598 5.061028 4.760607 3.515732 5.249158 4.689908 1.105814 6.524216 7.054091 9.349406 10.710262 9.113483 11.724491 10.306609 11.558328 13.142554 2.575782 3.129101 2.513788 5.369010 6.063205 5.662628 3.785860 3.810142 5.411132 6.261736 5.177368 5.790604 4.442155 4.608886 1.787835 1.786804 0.000000 7.492418 6.754143 7.046810 2.655281 3.136223 2.126390 4.759982 5.578794 5.167600 4.478386 4.071310 4.997305 5.954784 3.780477 6.500103 2.155653 1.110093 2.755315 4.070742 2.848705 5.095877 4.200068 5.166346 6.469950 6.038170 6.503292 4.401965 5.540090 4.126424 4.530466 6.006950 5.040189 6.779012 5.833340 6.462214 3.532962 3.015933 4.536335 6.581475 7.320338 6.891442 0.000000 7.498842 7.050239 6.753712 2.533527 3.222921 2.128822 5.481805 5.934953 5.075594 4.970295 4.001859 4.630939 6.885926 4.826484 6.186530 2.160495 1.107934 2.762943 4.075390 2.862107 5.102206 4.212609 5.175871 6.473975 6.512702 6.775372 4.344591 5.924077 4.871854 4.268951 5.644236 4.282761 7.547606 6.955757 7.469013 4.881943 3.875069 5.626906 5.977921 7.006963 6.729400 1.798216 0.000000 4.114865 2.881226 2.888079 6.081096 4.631655 2.548194 8.622437 9.607478 9.120504 7.752859 7.206637 8.380226 9.604420 7.955498 10.422022 4.769225 4.001168 2.165132 1.093846 3.439756 2.193737 3.918600 3.461492 2.727504 10.279813 10.321293 8.550437 8.523958 7.055736 6.963446 9.169028 8.179103 10.245419 9.178077 10.336664 7.400595 7.384263 8.824791 10.313181 11.093208 11.035083 4.500580 4.502099 0.000000 6.123611 6.102047 6.100301 4.570451 5.041035 2.795769 6.907379 7.478592 6.795599 6.731646 6.084265 6.716917 8.162606 5.798509 7.860674 4.099272 2.587082 2.195655 3.455719 1.093782 3.913640 2.170344 3.439732 5.416679 7.796553 8.466371 5.852322 7.789045 6.466803 6.482377 7.788697 6.452773 9.020308 8.098406 8.543278 5.657803 4.888007 6.323122 7.684512 8.812992 8.147792 2.356772 2.373436 4.349757 0.000000 4.824935 5.619024 5.615134 7.050912 7.278206 4.660063 9.292101 9.871259 9.191156 9.177805 8.564422 9.172841 10.469724 8.065057 10.158433 6.478675 4.950752 3.433154 3.919703 2.169646 3.425548 1.094756 2.170316 4.701625 10.088309 10.891043 8.195553 10.240263 8.838171 8.915599 10.248985 8.841292 11.383440 10.331050 10.766530 7.836297 7.206829 8.447242 9.907973 11.156904 10.350255 4.723141 4.737175 5.013306 2.485461 0.000000 2.409116 3.791614 3.786732 8.527350 8.084716 5.324118 10.939139 11.708373 11.079838 10.574347 9.982513 10.811728 12.028798 9.805341 12.163924 7.618543 6.200820 3.926735 3.448658 3.449618 2.181501 2.182105 1.092715 2.753192 12.057249 12.661259 10.177986 11.566586 10.047534 10.108350 11.820214 10.473721 12.898229 11.721795 12.452379 9.382509 9.042485 10.320814 11.915765 13.089136 12.482176 6.194886 6.204473 4.364297 4.343258 2.512094 0.000000 C18H23F3O3 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 0 321.18600959999975 AuxInfo=1/0/N:15,13,14,22,23,20,12,19,8,10,17,9,21,18,11,16,7,24,1,2,3,5,6,4/E:(2,3)(19,20,21)/CRV:4.3,5.3,6.3,8.3,13.3,14.3,16.3,22.1/rA:47FFFOO1OCCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s4s10;s9s11;s7;s7;s9;s4s5;s6s16;s6;s18;s18;s19;s20;s21s22;s1s2s3s21;s8;s8;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5967270 0.0668564 0.0657656 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= 92379 LenC2= 13846 LenP2D= 42668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.78D-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= 266 267 267 267 267 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1222.93690411577 -1222.92081014851 0.016093967261 -1223.29029178504 -0.369481636525 -1223.04130493748 0.248986847559 -1223.42932936649 -0.388024429008 -1223.46307192644 -0.033742559950 -1223.46579591341 -0.002723986975 -1223.46615777621 -0.000361862793 -1223.46617235560 -0.000014579390 -1223.46630134226 -0.000128986666 -1223.46629984705 0.000001495212 -1223.46630224439 -0.000002397345 -1223.46630227021 -0.000000025811 -1223.46630237069 -0.000000100486 -1223.46630238480 -0.000000014111 -1223.46630238560 -0.000000000793 -1223.46630238559 0.000000000001 -1223.46630238565 -0.000000000052 -1223.46630239 18 1.217636941153e+03 -6.945400653865e+03 2.464610185031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036105. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.30D+02 8.37D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.34D+02 2.48D+00. 141 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 5.80D-01 8.52D-02. 141 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.86D-04 1.98D-03. 86 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 4.37D-08 1.83D-05. 11 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 4.16D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.18D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 664 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.500 -2.579 186.562 6.386 16.584 158.163 400.843 -6.010 358.308 14.864 66.336 267.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4765.400S Wed May 3 21:37:29 2017 -24.30480 -24.29708 -24.29699 -18.81620 -18.81426 -18.77427 -10.15033 -10.04380 -9.99190 -9.98851 -9.96810 -9.95221 -9.93462 -9.93422 -9.93271 -9.93037 -9.91828 -9.90638 -9.90460 -9.90270 -9.89349 -9.88799 -9.88565 -9.88370 -1.18427 -1.11055 -1.10291 -1.02025 -0.99577 -0.94322 -0.81073 -0.77540 -0.73600 -0.72655 -0.71815 -0.70095 -0.67132 -0.64412 -0.62239 -0.61734 -0.61431 -0.58571 -0.57803 -0.55882 -0.52955 -0.51921 -0.51237 -0.51053 -0.50947 -0.48246 -0.46460 -0.46270 -0.46218 -0.45480 -0.43635 -0.42660 -0.41988 -0.40989 -0.40768 -0.40403 -0.39359 -0.38705 -0.38462 -0.38224 -0.37701 -0.36785 -0.36693 -0.36276 -0.35670 -0.35226 -0.35139 -0.34630 -0.34514 -0.33930 -0.33770 -0.33371 -0.33167 -0.32774 -0.31705 -0.30999 -0.30773 -0.30393 -0.30213 -0.29403 -0.27630 -0.27426 -0.26344 -0.25683 -0.25515 -0.24052 -0.21978 -0.07910 -0.05922 -0.05212 0.01782 0.03483 0.04554 0.04569 0.05377 0.07102 0.07150 0.07962 0.08272 0.08643 0.10733 0.10856 0.11010 0.11086 0.11763 0.12140 0.12634 0.13170 0.13392 0.13651 0.14022 0.14570 0.14782 0.15216 0.15583 0.16007 0.16760 0.16956 0.17267 0.18051 0.18361 0.18451 0.18947 0.19205 0.19643 0.21048 0.21508 0.22091 0.22518 0.22784 0.23056 0.23250 0.23967 0.24112 0.24243 0.24773 0.26203 0.26291 0.26866 0.28073 0.28099 0.28495 0.29280 0.29450 0.30046 0.30612 0.31346 0.31674 0.32170 0.33174 0.33913 0.34045 0.34407 0.35559 0.36418 0.36988 0.37208 0.37503 0.37951 0.38449 0.38909 0.39094 0.39359 0.39830 0.41000 0.41119 0.42498 0.42784 0.43114 0.43695 0.44730 0.45195 0.45925 0.46630 0.48734 0.48933 0.49461 0.50532 0.51535 0.52389 0.53671 0.54482 0.57040 0.59056 0.59740 0.59956 0.60574 0.61532 0.62080 0.63034 0.66527 0.67719 0.69524 0.72190 0.72714 0.76332 0.77375 0.77695 0.80598 0.81962 0.82849 0.83590 0.84299 0.84945 0.86786 0.87676 0.88502 0.89115 0.90639 0.91322 0.93067 0.94014 0.94438 0.95619 0.96858 0.97560 0.98014 0.98483 1.00206 1.01554 1.02914 1.03799 1.04213 1.05464 1.06418 1.07045 1.08564 1.08694 1.08795 1.09433 1.11197 1.11790 1.12758 1.15418 1.16428 1.17551 1.18038 1.19291 1.19718 1.20553 1.21175 1.24434 1.25788 1.26653 1.28435 1.30824 1.37098 1.37731 1.40611 1.44463 1.44757 1.46291 1.67541 1.76503 1.77122 1.80373 1.86612 2.18865 22.21221 22.39680 22.40128 22.44915 22.51460 22.53951 22.55753 22.57590 22.58109 22.61929 22.64275 22.65092 22.66149 22.67052 22.68311 22.69137 22.70074 22.75310 41.51417 41.53196 41.54567 52.89936 52.93878 53.06457 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 F F F O O O 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 -0.166446 -0.165800 -0.166021 -0.291232 -0.196273 -0.241520 0.365610 -0.469154 -0.028531 -0.493435 -0.028007 -0.466100 -0.749158 -0.748716 -0.746839 0.230812 -0.411257 0.388484 -0.464674 -0.334461 0.322808 -0.203451 -0.392127 0.263022 0.200259 0.189042 0.229396 0.206881 0.245781 0.241431 0.193303 0.222063 0.210165 0.215258 0.213260 0.207734 0.232696 0.208237 0.215652 0.206464 0.218198 0.242266 0.245382 0.289032 0.256526 0.235495 0.267946 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 F F F O O O C C C C C C C C C C C C C C C C C C -0.166446 -0.165800 -0.166021 -0.291232 -0.196273 -0.241520 0.365610 -0.079853 0.200865 -0.040773 0.213424 -0.050734 -0.110475 -0.100050 -0.106524 0.230812 0.076390 0.388484 -0.175642 -0.077935 0.322808 0.032044 -0.124181 0.263022 0.00000 -2.44372711e+00 1.61349814e+00 6.98608828e-01 2.69499850e+02 -2.57930472e+00 1.86561627e+02 6.38601400e+00 1.65840068e+01 1.58162526e+02 -9.0128 -5.7496 -0.0007 -0.0004 0.0006 4.1389 13.6119 21.9852 24.8227 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 -6.4179 17.3671 24.0374 29.3473 47.5940 54.1877 72.3705 104.4813 132.3135 137.8657 148.2423 158.0911 171.8407 200.2112 214.3413 219.6036 226.9737 237.2924 259.1173 272.2024 286.1419 303.8393 304.0100 321.9501 338.8618 344.7309 388.4793 400.6126 403.5320 433.7102 435.9212 466.6719 481.0653 483.3830 498.0175 531.8681 552.2197 569.0351 607.9835 618.6584 649.9836 685.7051 692.4052 725.0400 742.9821 787.6832 791.3484 843.3166 850.1100 854.0647 875.7319 894.2673 894.6280 896.7112 912.8233 915.8763 937.2754 949.2262 975.2033 982.1562 985.9984 988.3235 989.8295 1002.1006 1004.8462 1005.7059 1020.4351 1044.8836 1062.3483 1086.1802 1098.1744 1110.1231 1118.4949 1130.2484 1162.2565 1184.1061 1184.8617 1189.3639 1204.4471 1206.5712 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1.4755 5.3896 7.6059 1.5430 2.6934 2.6635 1.4276 1.7390 1.3982 3.4844 2.0049 1.2763 1.6880 2.1512 1.2886 1.7734 1.8340 1.6435 1.7747 3.0703 1.3586 1.5842 1.5036 1.5246 1.4166 1.4471 1.5504 1.6432 1.4715 1.2109 1.2191 1.2379 5.4956 1.9720 1.0835 1.0869 1.0789 1.4188 1.0557 1.0572 1.0464 1.0596 2.4779 1.0622 1.0595 6.3818 6.5963 10.8015 1.0615 1.0567 1.0379 1.0371 1.0577 1.0605 1.0449 1.0801 1.0987 1.1028 1.0866 1.0966 1.0985 1.0993 1.0990 1.0988 1.0987 1.0991 1.0973 1.0873 1.0935 1.0930 1.0970 0.0002 0.0011 0.0016 0.0027 0.0089 0.0110 0.0163 0.0235 0.0287 0.0538 0.0501 0.0521 0.0642 0.0273 0.0477 0.0503 0.1414 0.0620 0.1284 0.0830 0.0910 0.3487 0.2596 0.1976 0.3750 0.2190 0.4208 0.2018 0.1935 0.5371 0.2158 0.6113 0.6403 0.4456 0.5015 1.2091 1.2701 0.6794 2.5268 1.3145 1.2189 1.9873 0.6222 1.7162 1.5540 1.0416 0.5389 0.8694 2.0834 0.7432 0.9256 1.2057 0.7410 0.6651 0.9756 2.1752 0.7548 0.9139 0.7812 3.2895 0.9330 4.7125 0.9868 1.1053 0.8778 3.2118 4.6663 0.9926 1.7909 1.8514 1.0144 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